# HG changeset patch # User deepakjadmin # Date 1452148732 18000 # Node ID 12b984e59d123721b913ae6ec8dcd24253a18e1b Uploaded diff -r 000000000000 -r 12b984e59d12 PaDEL-Descriptor.jar Binary file PaDEL-Descriptor.jar has changed diff -r 000000000000 -r 12b984e59d12 addact.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/addact.xml Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,36 @@ + +"Merge data files of Active and Inactive compounds " + + PADEL_PATH + + + + + +\$PADEL_PATH/tool2/addact.pl $Input1 $Activity1 $Input2 $Activity2 $Merged_file + + + + + + + + + + + + + + + + + +Provide descriptor files of active/positive and inactive/negative molecules and assign them properly. + + diff -r 000000000000 -r 12b984e59d12 data/1354307101482450057Active.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/data/1354307101482450057Active.sdf Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,49065 @@ +54719543 + -OEChem-09031415183D + + 95 97 0 1 0 0 0 0 0999 V2000 + -2.9588 -0.2606 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9888 -2.0692 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6819 -4.2209 -0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1422 2.6003 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2167 4.2077 2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0129 -0.5103 -0.7515 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.0346 -0.2296 1.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3411 1.6253 1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0227 -1.5656 -0.7358 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3339 -1.4378 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5431 0.0261 -2.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3109 -2.5627 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3856 0.6678 -1.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2634 -3.9459 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5006 -1.9385 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0820 2.0098 -0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0594 -4.3202 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4397 -4.9094 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1753 -2.8846 1.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5744 0.5528 -3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6082 1.8710 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5638 2.7288 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7255 -5.2541 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1662 -2.0606 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6651 -2.7805 2.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3173 3.6159 0.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4671 3.6293 1.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.3258 3.2068 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0904 -4.6835 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0676 2.2453 1.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6757 5.0179 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9268 1.5515 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8663 2.4061 3.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2410 2.2658 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0700 1.5264 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2140 0.8175 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6703 1.5624 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9581 0.1445 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4145 0.8896 -2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5585 0.1805 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5985 0.8056 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3147 -0.5214 -3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7498 -2.1055 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2580 -1.6432 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5629 0.1481 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7954 -2.6037 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3274 0.7425 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8032 -3.9063 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2661 -4.3668 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0275 -1.1505 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6439 -2.8611 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8450 2.6501 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9860 -5.1309 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3349 -5.8546 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8079 -2.4007 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5348 0.4557 -3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7622 1.6102 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6810 -0.0021 -4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0004 1.3688 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8963 1.2556 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1754 -5.4501 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8735 -6.2234 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9524 -1.2105 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2534 -2.0989 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8903 -2.9855 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5981 -3.3297 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8677 -1.7341 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0670 -3.1639 3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6964 3.1771 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7459 -5.1110 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3912 4.2939 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0972 3.7213 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0617 3.8710 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4094 3.0509 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6717 -4.4661 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6608 -5.4180 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0450 -3.7759 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7826 1.5901 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3826 5.5110 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7827 5.6447 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1538 4.9703 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3530 1.3984 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1684 0.5415 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3563 1.4659 3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2027 2.6797 4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6314 3.1847 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3766 5.1411 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0155 3.2558 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8215 2.4762 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7808 2.1106 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0858 0.9296 -3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3366 -0.1339 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3446 -1.6006 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8478 -0.3775 -4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2898 -0.2339 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 70 1 0 0 0 0 + 4 22 2 0 0 0 0 + 5 27 1 0 0 0 0 + 5 87 1 0 0 0 0 + 6 38 1 0 0 0 0 + 7 41 1 0 0 0 0 + 7 95 1 0 0 0 0 + 8 41 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 43 1 0 0 0 0 + 10 44 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 45 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 46 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 47 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 48 1 0 0 0 0 + 14 49 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 50 1 0 0 0 0 + 15 51 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 52 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 55 1 0 0 0 0 + 20 56 1 0 0 0 0 + 20 57 1 0 0 0 0 + 20 58 1 0 0 0 0 + 21 28 1 0 0 0 0 + 21 59 1 0 0 0 0 + 21 60 1 0 0 0 0 + 22 26 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 61 1 0 0 0 0 + 23 62 1 0 0 0 0 + 24 63 1 0 0 0 0 + 24 64 1 0 0 0 0 + 24 65 1 0 0 0 0 + 25 66 1 0 0 0 0 + 25 67 1 0 0 0 0 + 25 68 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 69 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 71 1 0 0 0 0 + 28 72 1 0 0 0 0 + 28 73 1 0 0 0 0 + 28 74 1 0 0 0 0 + 29 75 1 0 0 0 0 + 29 76 1 0 0 0 0 + 29 77 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 33 1 0 0 0 0 + 30 78 1 0 0 0 0 + 31 79 1 0 0 0 0 + 31 80 1 0 0 0 0 + 31 81 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 82 1 0 0 0 0 + 32 83 1 0 0 0 0 + 33 84 1 0 0 0 0 + 33 85 1 0 0 0 0 + 33 86 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 88 1 0 0 0 0 + 34 89 1 0 0 0 0 + 35 36 2 0 0 0 0 + 35 37 1 0 0 0 0 + 36 38 1 0 0 0 0 + 36 41 1 0 0 0 0 + 37 39 2 0 0 0 0 + 37 90 1 0 0 0 0 + 38 40 2 0 0 0 0 + 39 40 1 0 0 0 0 + 39 91 1 0 0 0 0 + 40 42 1 0 0 0 0 + 42 92 1 0 0 0 0 + 42 93 1 0 0 0 0 + 42 94 1 0 0 0 0 +M CHG 1 6 -1 +M END +> +54719543 + +> +1.6 + +> +1 +116 +220 +167 +112 +88 +137 +175 +119 +182 +32 +23 +58 +159 +126 +148 +97 +140 +55 +171 +207 +6 +70 +127 +95 +203 +105 +130 +100 +107 +170 +204 +65 +162 +150 +92 +78 +106 +200 +33 +169 +25 +108 +36 +199 +195 +202 +158 +68 +38 +72 +142 +80 +152 +122 +177 +29 +117 +214 +44 +91 +101 +187 +37 +146 +125 +194 +39 +84 +154 +165 +201 +205 +144 +62 +189 +151 +18 +45 +109 +123 +164 +54 +178 +53 +156 +173 +103 +181 +221 +161 +213 +163 +138 +64 +141 +196 +128 +50 +155 +160 +120 +136 +46 +113 +71 +216 +42 +131 +69 +27 +15 +22 +77 +209 +133 +12 +9 +63 +212 +96 +5 +121 +99 +192 +28 +210 +153 +86 +76 +2 +172 +180 +191 +10 +61 +185 +184 +147 +14 +41 +66 +56 +26 +197 +166 +215 +157 +87 +85 +73 +89 +190 +13 +198 +81 +118 +59 +211 +21 +206 +193 +135 +124 +75 +217 +24 +48 +90 +79 +57 +168 +60 +94 +17 +186 +139 +174 +31 +4 +16 +8 +179 +52 +143 +83 +114 +129 +115 +3 +208 +104 +74 +35 +149 +93 +51 +7 +98 +47 +219 +82 +145 +134 +183 +49 +67 +188 +30 +176 +43 +102 +11 +218 +19 +40 +34 +111 +132 +110 +20 + +> +31 +1 -0.56 +12 0.28 +13 0.28 +16 0.06 +17 0.28 +19 0.28 +2 -0.56 +22 0.45 +26 0.06 +27 0.28 +3 -0.68 +34 0.14 +35 -0.14 +36 0.09 +37 -0.15 +38 -0.17 +39 -0.15 +4 -0.57 +40 -0.14 +41 0.63 +42 0.14 +5 -0.68 +6 -0.83 +7 -0.65 +70 0.4 +8 -0.57 +87 0.4 +9 0.28 +90 0.15 +91 0.15 +95 0.5 + +> +15.2 + +> +18 +1 1 acceptor +1 2 acceptor +1 24 hydrophobe +1 28 hydrophobe +1 29 hydrophobe +1 3 acceptor +1 3 donor +1 31 hydrophobe +1 33 hydrophobe +1 4 acceptor +1 5 acceptor +1 5 donor +1 7 acceptor +1 8 acceptor +3 7 8 41 anion +5 1 9 10 11 13 rings +6 2 12 14 17 18 19 rings +6 35 36 37 38 39 40 rings + +> +42 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0342F43700000001 + +> +131.8219 + +> +91.422 + +> +10190108 129 18263659484539413051 +11285246 1 18340780285819332492 +11828532 37 17685759625380542707 +12202916 173 17698126846211619612 +12522641 126 17544752331970773253 +12712778 12 18192127486718040768 +12788726 201 18190192349978500701 +14725015 67 18123734603448004331 +15351339 4 18338790135154843827 +17627616 140 17978518533127344916 +17809404 112 17628925818238706090 +17974551 9 17270344302890067281 +18603816 31 18043811975636130298 +19319366 153 18268418058456883397 +19611394 137 18128525154732027048 +20764821 26 18410565180521495707 +21792965 302 17471321881516144860 +22223350 30 17541108992722535027 +22440779 20 16695046709324794404 +3493558 16 18049428262801577299 +474144 1 17763186834485555925 +9961470 85 18121758557223799403 + +> +817.39 +10.29 +7.69 +3.26 +9.05 +6.09 +0.77 +-2.78 +5.22 +-5.43 +-4.95 +2.84 +-0.84 +-0.17 + +> +1691.885 + +> +468.1 + +> +2 +5 +10 + +$$$$ +54682933 + -OEChem-09031415183D + + 54 57 0 1 0 0 0 0 0999 V2000 + 4.4076 -2.3742 2.1161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7066 -0.0873 -2.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3325 -2.8764 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5412 2.4604 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3329 0.4865 -3.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1053 -0.0425 2.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7422 1.9803 -1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4296 3.2347 1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6770 2.8651 -0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0954 -1.3755 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6878 2.8004 1.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6232 -1.2967 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6403 0.0032 -1.3238 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2554 -1.5726 0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9124 -1.5290 -0.7681 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7645 -1.2938 0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8998 -0.1812 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3546 0.1221 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8414 1.2582 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7280 -0.0301 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2763 -1.8768 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2942 1.2507 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8431 0.7619 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1647 -0.7539 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9652 0.5324 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1870 -2.5423 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1182 -1.4322 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6973 -3.1549 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4073 2.5243 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1924 -0.9374 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8099 1.5841 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0235 0.1169 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8340 1.3756 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7500 -2.1497 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0846 -0.8609 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7103 -2.2714 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6165 -2.1393 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7816 0.7672 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 -3.5197 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6386 -2.4201 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8559 -3.4630 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2258 -2.6993 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9244 -2.2152 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2465 -0.4716 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1013 -1.6377 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0283 -3.9432 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7031 -3.4903 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7252 3.2091 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9725 1.9830 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8042 -0.0152 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4818 2.1902 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4711 2.1836 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8979 3.6497 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3546 3.4339 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 30 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 48 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 20 2 0 0 0 0 + 7 23 1 0 0 0 0 + 7 49 1 0 0 0 0 + 8 29 2 0 0 0 0 + 9 31 1 0 0 0 0 + 9 54 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 52 1 0 0 0 0 + 11 53 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 23 2 0 0 0 0 + 19 22 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 28 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 30 2 0 0 0 0 + 25 31 2 0 0 0 0 + 26 40 1 0 0 0 0 + 26 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 27 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 28 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 30 32 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 33 2 0 0 0 0 + 32 50 1 0 0 0 0 + 33 51 1 0 0 0 0 +M END +> +54682933 + +> +0.8 + +> +1 +3 +4 +2 + +> +43 +1 -0.18 +10 -0.81 +11 -0.8 +13 0.48 +14 0.28 +15 0.28 +16 0.33 +17 -0.12 +18 0.49 +19 -0.06 +2 -0.68 +20 0.49 +21 -0.17 +22 0.03 +23 0.05 +24 0.03 +25 0.03 +26 0.27 +27 0.27 +28 -0.3 +29 0.62 +3 -0.68 +30 0.18 +31 0.08 +32 -0.15 +33 -0.15 +38 0.4 +39 0.4 +4 -0.53 +46 0.15 +47 0.15 +48 0.45 +49 0.45 +5 -0.57 +50 0.15 +51 0.15 +52 0.37 +53 0.37 +54 0.45 +6 -0.57 +7 -0.53 +8 -0.57 +9 -0.53 + +> +2.4 + +> +17 +1 10 cation +1 11 donor +1 2 acceptor +1 2 donor +1 22 anion +1 3 acceptor +1 3 donor +1 4 donor +1 5 acceptor +1 6 acceptor +1 7 donor +1 8 acceptor +1 9 donor +6 12 13 14 15 17 18 rings +6 12 13 16 19 20 22 rings +6 15 17 21 23 24 25 rings +6 24 25 30 31 32 33 rings + +> +33 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +132 + +> +0342653500000001 + +> +118.1812 + +> +86.424 + +> +10369192 42 15410331195344744528 +1100329 8 15450825761993300366 +11578080 2 18187080620698547277 +11595378 159 17775564268881640658 +11640471 11 17345455012800088894 +12156800 1 14307557913295891167 +12363563 72 16153428363254269934 +12422481 6 17676495995551013897 +12633257 1 18191304884253040776 +12788726 201 18127987483927188249 +12892183 10 18343579621117352362 +13140716 1 17971177154587932990 +13224815 77 18187366523722859158 +133893 2 16734985386370196399 +13583140 156 17416955154232374410 +14223421 5 18336826399103195238 +14341114 328 18129953389274034955 +14747281 78 12964925951526992555 +14787075 74 18196369453658821247 +15840311 113 18265343820505099489 +17349148 13 18334573593998604974 +17809404 112 15936408995968418280 +17974551 9 17759828960297091784 +18981168 100 15912774877401855413 +20715895 44 18188760657623211309 +21756936 100 18059294374781297712 +21864079 5 18273213080421396184 +23419403 2 17043699874580141287 +23559900 14 17628666088390725983 +3459 110 18337953389842131792 +392239 28 18270400623660345787 +404807 14 17682658650307717115 +460360 51 17968373434317954710 +469060 322 18272093854440155465 +57527293 21 17203620276566066919 +57527585 21 15697442109682800609 +6287921 2 18341906151366605774 +7097593 13 18194973932790130550 + +> +624.08 +9.39 +3.43 +2.34 +3.35 +0.61 +-0.53 +-1.27 +5.19 +-0.23 +1.02 +-0.87 +0.71 +-1.76 + +> +1376.123 + +> +333.2 + +> +2 +5 +10 + +$$$$ +54680690 + -OEChem-09031415183D + + 53 56 0 1 0 0 0 0 0999 V2000 + 4.5587 -3.2201 1.2030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3749 0.9692 -2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6469 -1.4748 1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0170 2.0015 -2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7471 2.5685 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2696 2.4752 -0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0910 -1.3452 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7853 2.3725 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5471 1.8072 3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0389 -1.2757 -1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7112 1.4603 2.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5873 -0.9737 -0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5594 0.5649 -1.0694 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4637 -1.5094 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9364 -1.0897 -0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9458 -1.4865 -0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0271 0.4017 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1511 1.0622 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0274 -1.6258 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0985 1.2383 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3515 -0.7865 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8946 0.6172 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3496 -0.9175 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1502 1.1124 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3947 0.4269 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2837 -1.8410 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7148 -1.8666 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5333 -1.5808 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3456 1.3529 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6394 1.0775 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7590 -0.9220 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8115 0.4068 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3697 -1.3917 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5086 -2.6063 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6310 -1.1748 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1179 -1.5472 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8409 -2.5569 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1203 -2.6990 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4409 1.9396 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9538 -1.3035 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3986 -2.9128 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1688 -2.8745 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7149 -1.2288 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0567 -1.8447 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5916 -1.8426 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4807 -0.5313 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3493 2.8992 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4010 2.8414 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6814 -1.4256 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7759 0.9071 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3370 1.0718 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1475 1.9449 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7228 2.6271 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 46 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 20 1 0 0 0 0 + 5 47 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 48 1 0 0 0 0 + 7 21 2 0 0 0 0 + 8 30 1 0 0 0 0 + 8 53 1 0 0 0 0 + 9 29 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 51 1 0 0 0 0 + 11 52 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 24 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 29 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 28 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 30 2 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 27 40 1 0 0 0 0 + 27 41 1 0 0 0 0 + 27 45 1 0 0 0 0 + 28 31 1 0 0 0 0 + 30 32 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 49 1 0 0 0 0 + 32 50 1 0 0 0 0 +M END +> +54680690 + +> +0.8 + +> +1 +3 +4 +2 + +> +39 +1 -0.18 +10 -0.81 +11 -0.8 +13 0.48 +15 0.14 +16 0.33 +17 -0.12 +18 0.49 +19 0.42 +2 -0.68 +20 -0.06 +21 0.49 +22 0.03 +23 -0.14 +24 0.05 +25 0.03 +26 0.27 +27 0.27 +28 0.18 +29 0.62 +3 -0.68 +30 0.08 +31 -0.15 +32 -0.15 +39 0.4 +4 -0.57 +46 0.4 +47 0.45 +48 0.45 +49 0.15 +5 -0.53 +50 0.15 +51 0.37 +52 0.37 +53 0.45 +6 -0.53 +7 -0.57 +8 -0.53 +9 -0.57 + +> +2.6 + +> +17 +1 10 cation +1 11 donor +1 2 acceptor +1 2 donor +1 22 anion +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +1 7 acceptor +1 8 donor +1 9 acceptor +6 12 13 14 15 17 18 rings +6 12 13 16 20 21 22 rings +6 15 17 19 23 24 25 rings +6 23 25 28 30 31 32 rings + +> +32 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +132 + +> +03425C7200000001 + +> +102.8934 + +> +86.413 + +> +10165383 225 14763806207623531061 +10928967 22 18115873997300699586 +11007060 377 18113899420772525752 +11135609 201 16055450964535652850 +11552529 35 18271240650745114834 +11578080 2 18126536103442015157 +12107183 9 17908987608679301274 +12166972 35 18192706963642436823 +12236239 1 18342173414406998511 +12422481 6 18263936435971217584 +12596602 18 17989204871970166376 +12633257 1 18271813358795095904 +12714826 92 15068633686021274089 +12788726 201 17846220007528076063 +13140716 1 18116149965774960470 +13224815 77 17749104470404543790 +13544653 18 17967249789115701910 +13583140 156 17822287921299498958 +13726171 33 16629700559784546776 +13782708 43 15864647166637895947 +14068700 675 17773860069288380727 +14294032 229 17346330259001060945 +14341114 328 18272944812179288816 +14739800 52 17630880711231819528 +14849402 71 18198619021103103408 +15163728 17 15983158955135032081 +15361156 5 17604714348650577212 +17349148 13 18342449387261623278 +17980427 23 18343591745942027877 +19377110 9 18272080630778961642 +200 152 18337661005754140335 +20511986 3 18412259524314928593 +20739085 24 18188788175341370540 +21033648 29 16732975461887337782 +21033650 10 17344938341282876994 +23557571 272 16486986115014499079 +23559900 14 17095513028482724006 +25147074 1 18342463668006672749 +3633792 109 18335972117713956823 +392239 28 17822013129476524298 +4015057 19 17458899439867615549 +460360 51 18189338978984925830 +5104073 3 18187635861501812896 +5283173 99 16661746830855066119 +57527295 17 16734361912392286671 +7808743 9 17489319533578667321 +9849439 229 16698106456737177497 + +> +603.5 +11.83 +2.8 +2.2 +7.91 +0.05 +-0.51 +3.09 +-2.59 +0.53 +-0.22 +-3.29 +-0.55 +-3.49 + +> +1328.939 + +> +323.1 + +> +2 +5 +10 + +$$$$ +54679384 + -OEChem-09031415183D + + 60 63 0 1 0 0 0 0 0999 V2000 + -2.7815 -1.2802 -1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4749 -2.4911 -1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1180 -2.4267 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6661 -2.9097 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0666 1.8479 1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3033 -3.0051 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6802 -1.1008 3.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2077 1.2076 -1.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4791 2.4913 0.5746 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8528 -0.7058 2.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7655 0.7727 -1.1575 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8667 -0.7518 -0.9483 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5494 1.3726 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7819 0.7310 -0.8350 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0446 1.4929 -0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7281 -0.7720 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5262 -1.4272 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8997 1.3176 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3753 -1.1283 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4234 1.0846 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1529 0.4831 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0618 -0.2825 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7681 -1.5354 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0797 -0.9121 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3848 1.0979 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9394 1.5698 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3832 1.9233 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2706 -1.6551 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4913 -0.7379 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5516 0.3417 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4948 -1.0330 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7166 3.3945 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3311 3.0263 1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5802 0.9746 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6804 1.2773 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4978 2.4501 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9905 1.0022 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8434 2.5741 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5550 1.4034 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0962 2.3345 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9211 -2.2231 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7997 1.4623 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1898 2.9873 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2015 1.8631 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5671 2.5960 -3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2404 0.8844 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8555 1.4926 -3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4997 -2.5867 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7468 -3.1853 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5095 0.8119 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4152 -1.6095 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4900 -0.4016 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2748 -0.9949 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2175 -3.3267 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2862 2.9752 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7899 3.4647 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2155 3.0531 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3441 4.4009 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9420 2.4655 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6483 4.0734 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 19 1 0 0 0 0 + 3 48 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 49 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 28 1 0 0 0 0 + 6 54 1 0 0 0 0 + 7 29 2 0 0 0 0 + 8 15 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 52 1 0 0 0 0 + 10 53 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 2 0 0 0 0 + 18 21 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 22 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 28 2 0 0 0 0 + 25 30 1 0 0 0 0 + 26 45 1 0 0 0 0 + 26 46 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 42 1 0 0 0 0 + 27 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 28 31 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 50 1 0 0 0 0 + 31 51 1 0 0 0 0 + 32 56 1 0 0 0 0 + 32 57 1 0 0 0 0 + 32 58 1 0 0 0 0 + 33 55 1 0 0 0 0 + 33 59 1 0 0 0 0 + 33 60 1 0 0 0 0 +M END +> +54679384 + +> +0.8 + +> +1 +7 +8 +4 +5 +6 +3 +13 +11 +10 +2 +12 +9 + +> +39 +1 -0.68 +10 -0.8 +12 0.48 +14 0.14 +15 0.33 +16 -0.12 +17 0.49 +18 0.14 +19 -0.06 +2 -0.57 +20 0.49 +21 -0.14 +22 0.03 +23 0.05 +24 0.03 +25 0.1 +26 0.27 +27 0.27 +28 0.08 +29 0.62 +3 -0.53 +30 -0.15 +31 -0.15 +32 0.37 +33 0.37 +4 -0.53 +41 0.4 +48 0.45 +49 0.45 +5 -0.57 +50 0.15 +51 0.15 +52 0.37 +53 0.37 +54 0.45 +6 -0.53 +7 -0.57 +8 -0.81 +9 -0.84 + +> +3.6 + +> +16 +1 1 acceptor +1 1 donor +1 10 donor +1 2 acceptor +1 22 anion +1 3 donor +1 4 donor +1 5 acceptor +1 6 donor +1 7 acceptor +1 8 cation +1 9 cation +6 11 12 13 14 16 17 rings +6 11 12 15 19 20 22 rings +6 14 16 18 21 23 24 rings +6 21 24 25 28 30 31 rings + +> +33 + +> +2 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +288 + +> +0342575800000001 + +> +126.8732 + +> +81.33 + +> +11045977 3 18113903706606392898 +11370993 144 18336836294560204128 +11640471 11 16629691609235906027 +12236239 1 17345740894429264677 +13140716 1 18412827975736204070 +13224815 77 18335701667633269804 +13583140 156 18260829271903694074 +14950920 106 18335714835770852594 +15361156 5 18259985955486620812 +17349148 13 16845280631683477844 +1813 80 15502951829775205383 +20554085 129 16589412100533362973 +20681651 13 17988636462485654902 +20739085 24 18335428997672176052 +20775530 9 14565379654708654577 +21033648 144 18339908368719169388 +21033648 29 18260541242981008752 +21033650 10 14835858299903304890 +21133410 52 16389326689520084210 +21756936 100 16916520257900645384 +21792961 116 18118690912353705390 +22122407 14 18130793304684380489 +22907989 373 16486402334369582911 +23559900 14 17677338199613854006 +23569943 247 17199112107062398022 +335352 9 18342165636890995838 +3380486 145 18264215867229316825 +3459 110 18337401555116840818 +3552219 110 17629202891011159959 +376196 1 17901079959796907893 +4015057 19 18339344319212155677 +460360 51 18201443588320650214 +469060 322 18048315840854893607 +5081480 168 16627463990093139044 +5104073 3 18339350951110451314 +5252454 2 18057612160328949776 +57724786 102 18341338811998708200 +602551 16 16805334287983822226 +9849439 229 13971739849629403883 + +> +623.1 +12.28 +3.24 +2.29 +6.13 +0.41 +1.21 +5.11 +2.62 +3.04 +-0.17 +-4.17 +-0.14 +2.61 + +> +1368.228 + +> +330.3 + +> +2 +5 +10 + +$$$$ +54676345 + -OEChem-09031415183D + + 56 59 0 1 0 0 0 0 0999 V2000 + -4.4756 -1.9659 -2.3378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8197 -0.5329 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2071 -2.7355 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4796 0.0266 3.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7892 2.1249 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5233 1.7864 2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0783 0.1957 -2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3180 2.9646 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6346 2.9973 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0862 -1.5375 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3861 3.3123 -1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6433 -1.4325 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8750 -1.6167 0.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2522 -1.5272 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7441 -0.2816 1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7441 -1.3240 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3048 -1.8879 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8001 -0.3592 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4738 -0.1976 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0031 1.0771 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0558 -0.6097 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7486 0.0524 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6813 0.6496 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4119 1.2487 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7765 0.6015 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1461 -2.6398 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0839 -0.6428 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1607 -2.8251 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0783 -1.4703 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5133 1.7493 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5571 2.5960 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8088 0.5040 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5211 1.6996 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7325 -2.3828 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6220 -2.4658 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2501 -2.4239 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0858 -0.6716 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5270 -2.0538 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6746 -3.5928 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1395 -2.8939 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2815 -2.0552 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9325 0.2343 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8030 -3.5745 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6353 -2.8287 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7896 -3.6510 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2006 -3.0563 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8325 -2.1227 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2333 -0.4485 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0634 -1.7773 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7077 1.7820 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7854 1.6681 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5876 0.4983 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0919 2.5874 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5109 2.9395 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3559 4.2556 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9295 3.6198 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 43 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 20 1 0 0 0 0 + 5 50 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 51 1 0 0 0 0 + 7 22 2 0 0 0 0 + 8 30 1 0 0 0 0 + 8 56 1 0 0 0 0 + 9 31 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 54 1 0 0 0 0 + 11 55 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 21 25 1 0 0 0 0 + 21 27 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 31 1 0 0 0 0 + 25 30 2 0 0 0 0 + 26 39 1 0 0 0 0 + 26 40 1 0 0 0 0 + 26 41 1 0 0 0 0 + 27 32 1 0 0 0 0 + 28 44 1 0 0 0 0 + 28 45 1 0 0 0 0 + 28 46 1 0 0 0 0 + 29 47 1 0 0 0 0 + 29 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 30 33 1 0 0 0 0 + 32 33 2 0 0 0 0 + 32 52 1 0 0 0 0 + 33 53 1 0 0 0 0 +M END +> +54676345 + +> +0.8 + +> +2 +7 +1 +5 +4 +3 +6 + +> +39 +1 -0.18 +10 -0.81 +11 -0.8 +13 0.14 +15 0.48 +16 0.33 +17 0.42 +18 -0.12 +19 0.49 +2 -0.68 +20 -0.06 +21 -0.14 +22 0.49 +23 0.05 +24 0.03 +25 0.03 +27 0.18 +28 0.27 +29 0.27 +3 -0.68 +30 0.08 +31 0.62 +32 -0.15 +33 -0.15 +4 -0.57 +42 0.4 +43 0.4 +5 -0.53 +50 0.45 +51 0.45 +52 0.15 +53 0.15 +54 0.37 +55 0.37 +56 0.45 +6 -0.53 +7 -0.57 +8 -0.53 +9 -0.57 + +> +2.6 + +> +17 +1 10 cation +1 11 donor +1 2 acceptor +1 2 donor +1 24 anion +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +1 7 acceptor +1 8 donor +1 9 acceptor +6 12 13 14 15 18 19 rings +6 12 15 16 20 22 24 rings +6 13 17 18 21 23 25 rings +6 21 25 27 30 32 33 rings + +> +33 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +132 + +> +03424B7900000002 + +> +117.4108 + +> +86.431 + +> +10764073 3 17979031022270044872 +11578080 2 18202844357766360232 +11595378 159 8358250458646249821 +11640471 11 17532073046849995331 +12156800 1 14137144923734268397 +12160290 23 15910272358919687874 +12166972 35 18341608183525165038 +12363563 72 16200432446597356371 +13224815 77 17988923413888669647 +15238133 3 17024296432022946696 +15664445 248 17623562456157381777 +17349148 13 18272368611961615242 +17809404 112 15410611424501552925 +17980427 23 17903317671759165952 +1813 80 16738587150229858762 +18981168 100 16226338108836950864 +20775438 99 16981760970653125639 +21033648 29 15357696366689584805 +21756936 100 14418145023349051798 +21781051 124 18410289208505984939 +21864079 5 18261107483132508405 +22907989 373 18339930419645210023 +23419403 2 17341776012787091520 +23559900 14 18130492085563200307 +238 59 18197224860778449340 +25222932 49 16341142597480785679 +3388396 114 18338517576778770917 +469060 322 10416524960154332354 +474 4 16009018527779723087 +495365 180 15286179728193781275 +5252454 2 15864076442466659545 +57527295 17 17604163583704399642 +5895379 119 18410565171937088736 +7399639 24 17466254206331765594 +9709674 26 18129364034183613115 +9981440 41 17756151442385830008 + +> +624.08 +9.25 +3.39 +2.42 +1.87 +1.24 +-0.65 +-1.33 +5.59 +-0.49 +0.8 +-0.38 +0.21 +-1.19 + +> +1373.74 + +> +333.8 + +> +2 +5 +10 + +$$$$ +54676344 + -OEChem-09031415183D + + 56 59 0 1 0 0 0 0 0999 V2000 + -0.3344 2.5318 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4976 0.7878 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0608 0.6242 3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2677 -1.8853 1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 -1.1794 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9720 -0.8354 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8159 -2.4633 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2041 -3.4606 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0334 1.1415 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9141 -3.5006 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5504 1.3889 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9637 1.8304 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2156 1.4863 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4693 0.4333 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7220 0.9902 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3160 2.0946 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0558 0.7354 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1489 0.6173 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6348 -1.0339 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1546 0.8396 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6057 -0.4650 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0222 -0.1922 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1011 -1.4631 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0463 -0.2397 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1452 3.1255 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0864 0.7846 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2152 2.5107 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0953 0.7857 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8728 -1.3594 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1475 -2.8984 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9019 -0.3305 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7945 -1.4012 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7166 2.4083 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6975 2.7652 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0169 0.5573 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6692 1.5943 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1188 2.5245 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3904 2.7679 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5962 4.0681 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0889 3.3491 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5040 3.3632 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5284 0.1231 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1829 1.6188 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6057 2.7477 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0212 3.2542 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2473 2.6580 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0102 1.3195 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1396 -0.2913 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0774 1.0284 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1762 -1.3803 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3052 -1.0102 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6184 -0.3632 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4340 -2.2679 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0598 -2.9969 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8140 -4.4885 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4624 -3.1234 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 50 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 51 1 0 0 0 0 + 6 21 2 0 0 0 0 + 7 29 1 0 0 0 0 + 7 56 1 0 0 0 0 + 8 30 2 0 0 0 0 + 9 15 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 54 1 0 0 0 0 + 10 55 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 2 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 20 26 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 30 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 29 32 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 52 1 0 0 0 0 + 32 53 1 0 0 0 0 +M END +> +54676344 + +> +0.8 + +> +1 +6 +4 +7 +3 +2 +5 + +> +40 +1 -0.68 +10 -0.8 +12 0.14 +13 0.28 +14 0.48 +15 0.33 +16 0.14 +17 -0.12 +18 0.49 +19 -0.06 +2 -0.68 +20 -0.14 +21 0.49 +22 0.05 +23 0.03 +24 0.03 +26 -0.15 +27 0.27 +28 0.27 +29 0.08 +3 -0.57 +30 0.62 +31 -0.15 +32 -0.15 +4 -0.53 +41 0.4 +42 0.4 +43 0.15 +5 -0.53 +50 0.45 +51 0.45 +52 0.15 +53 0.15 +54 0.37 +55 0.37 +56 0.45 +6 -0.57 +7 -0.53 +8 -0.57 +9 -0.81 + +> +2.6 + +> +17 +1 1 acceptor +1 1 donor +1 10 donor +1 2 acceptor +1 2 donor +1 23 anion +1 3 acceptor +1 4 donor +1 5 donor +1 6 acceptor +1 7 donor +1 8 acceptor +1 9 cation +6 11 12 13 14 17 18 rings +6 11 14 15 19 21 23 rings +6 12 16 17 20 22 24 rings +6 20 24 26 29 31 32 rings + +> +32 + +> +5 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +420 + +> +03424B7800000001 + +> +106.7304 + +> +86.431 + +> +10369192 42 14996869674684043238 +10764073 3 17830780575130425331 +107951 10 17822022981852328843 +10863032 1 18339639052731400637 +11578080 2 18058444472860814721 +11595378 159 11602827912305086632 +11640471 11 12468909979246986624 +12173636 292 15502374517297827605 +12363563 72 16128656353480048664 +12553582 1 18339375063151789624 +12596599 1 18272665553711190030 +12788726 201 18127138472315128784 +13224815 77 18202008754682774526 +13782708 43 16342562029482010959 +15664445 248 17402599144788638567 +17349148 13 17489033673202983005 +17809404 112 17489295400389721086 +17980427 23 17024860709818114956 +18981168 100 14274001217562711259 +19319366 153 17531246102410774482 +20764821 26 17984165685531942758 +20775530 9 17769375259774392814 +21781051 124 18201434801550947951 +22393880 68 18339367478239642716 +23227448 37 15575298556536853605 +23419403 2 13447370139718333033 +23559900 14 18130782386914085976 +238 59 17317889410209645510 +3027735 51 17913493432645790375 +35225 105 15336350439237239618 +4280585 95 18411131421353405558 +463206 1 18336263427992065434 +6442390 28 15213311793870126193 + +> +601.63 +8.76 +3.33 +2.24 +2.78 +1.59 +-0.93 +0.43 +4.63 +-1 +0.6 +-0.05 +0.03 +-0.58 + +> +1329.493 + +> +317.5 + +> +2 +5 +10 + +$$$$ +54675785 + -OEChem-09031415183D + + 54 57 0 1 0 0 0 0 0999 V2000 + 2.4955 -0.3804 2.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4547 -2.7316 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1901 2.1920 1.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0508 -0.1352 3.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1000 0.5277 -2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0697 1.4384 2.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1978 3.3493 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9984 2.4486 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0658 -1.1690 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8987 3.3819 -1.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5773 -1.3248 0.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4682 -0.1950 1.3020 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2633 -1.5560 -0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9448 -1.7590 0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7595 -1.0677 -0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0545 -0.5453 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1455 -0.2930 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6116 1.1995 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6692 0.3177 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2558 -2.0872 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1108 1.4465 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0569 0.3449 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2047 -0.9705 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1202 0.2103 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2026 -2.4623 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1339 -0.9788 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5841 -3.3682 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1430 2.8135 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1771 -1.0529 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0199 1.2605 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0646 -0.0041 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9877 1.1503 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7348 -2.2730 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0773 -0.7250 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7229 -2.6119 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7023 -1.7883 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4926 0.3873 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5973 -3.4808 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6061 -2.5406 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9609 -3.3015 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2351 -2.6059 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0281 -1.6300 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2162 0.0621 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1091 -1.1974 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8971 -4.1744 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5344 -3.6662 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3291 3.0586 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2546 -1.9302 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3268 1.3881 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8084 -0.0880 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6818 1.9621 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0468 2.8975 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7870 4.3226 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6969 3.0348 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 47 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 19 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 49 1 0 0 0 0 + 7 28 2 0 0 0 0 + 8 30 1 0 0 0 0 + 8 54 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 52 1 0 0 0 0 + 10 53 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 22 2 0 0 0 0 + 18 21 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 28 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 29 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 48 1 0 0 0 0 + 30 32 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 50 1 0 0 0 0 + 32 51 1 0 0 0 0 +M END +> +54675785 + +> +0.8 + +> +1 +5 +3 +2 +4 + +> +43 +1 -0.68 +10 -0.8 +12 0.48 +13 0.28 +14 0.28 +15 0.33 +16 -0.12 +17 0.49 +18 -0.06 +19 0.49 +2 -0.68 +20 -0.17 +21 0.03 +22 0.05 +23 0.03 +24 0.03 +25 0.27 +26 0.27 +27 -0.3 +28 0.62 +29 -0.15 +3 -0.53 +30 0.08 +31 -0.15 +32 -0.15 +37 0.4 +38 0.4 +4 -0.57 +45 0.15 +46 0.15 +47 0.45 +48 0.15 +49 0.45 +5 -0.57 +50 0.15 +51 0.15 +52 0.37 +53 0.37 +54 0.45 +6 -0.53 +7 -0.57 +8 -0.53 +9 -0.81 + +> +2.4 + +> +17 +1 1 acceptor +1 1 donor +1 10 donor +1 2 acceptor +1 2 donor +1 21 anion +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 donor +1 7 acceptor +1 8 donor +1 9 cation +6 11 12 13 14 16 17 rings +6 11 12 15 18 19 21 rings +6 14 16 20 22 23 24 rings +6 23 24 29 30 31 32 rings + +> +32 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +168 + +> +0342494900000001 + +> +107.1455 + +> +86.426 + +> +10863032 1 18340488992383463070 +10930396 42 18049688929706166386 +11578080 2 18202277039868148032 +11640471 11 17678156369487844731 +11828532 37 17416662792430875597 +12107698 1 18187372064404919795 +12166972 35 18342451526139336647 +12363563 72 16056883532948459443 +12892183 10 9871478633677816751 +13004483 165 18044648695126206554 +13134695 92 18186806833871005694 +13224815 77 17967807276134505373 +13583140 156 17749112175697621171 +14341114 328 8646475345381656855 +15238133 3 17096911499883514289 +17349148 13 18202280264781951259 +17980427 23 17846505811826332064 +1813 80 17028504194372145714 +18335252 114 18044359553679897733 +18981168 100 16371292254286221848 +192875 21 18342455919853892287 +20775438 99 16480170376016363599 +21033648 29 16081090385298656757 +21781051 124 18410569618325758799 +22393880 68 18197232531943078572 +22907989 373 18058465364150758757 +23559900 14 18200864162567083011 +238 59 18267313207873678141 +340366 18 18410009940129367983 +57527295 17 17749395909879902682 +5895379 119 18341328911798391157 +7399639 24 17321855365625168074 +9981440 41 17612594831839034096 + +> +601.63 +8.95 +3.34 +2.21 +3.62 +1.09 +-1.01 +0.02 +4.53 +-0.98 +1.14 +-0.39 +0.44 +-1.27 + +> +1335.174 + +> +315.8 + +> +2 +5 +10 + +$$$$ +54675776 + -OEChem-09031415183D + + 56 59 0 1 0 0 0 0 0999 V2000 + 2.5914 -0.7645 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1086 -2.7046 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1630 -0.4970 3.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4506 1.9068 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8589 1.3311 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0860 0.6557 -2.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6503 2.6293 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4239 3.3074 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0483 -1.3482 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1409 3.4533 -0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5768 -1.4318 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9469 -1.7735 0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2355 -1.4889 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5557 -0.4377 1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7293 -1.1214 -0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3269 -2.0242 -0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9837 -0.6463 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2365 -0.5394 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7735 1.0072 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1384 -0.7450 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6957 0.3303 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9156 0.3160 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2446 1.3778 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9598 0.3627 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1677 -2.9795 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1253 -0.6881 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1530 -2.7162 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0946 -1.0834 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7489 1.5087 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3478 2.7992 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9038 0.4527 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7124 1.5517 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6862 -2.4445 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6878 -2.6960 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3187 -2.2862 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0632 -0.5560 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5976 -1.7393 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6501 -3.9344 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1187 -3.2257 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3936 -2.5533 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6277 -0.0850 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6614 -3.5467 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2994 -1.5409 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5748 -2.8806 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8627 -3.4612 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 -2.9353 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9327 -1.6178 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2152 -0.0146 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0720 -1.3965 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3379 1.4349 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1454 1.1584 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6584 0.4811 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3275 2.4352 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2688 2.9930 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0799 4.4375 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2832 3.3010 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 50 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 51 1 0 0 0 0 + 6 21 2 0 0 0 0 + 7 29 1 0 0 0 0 + 7 56 1 0 0 0 0 + 8 30 2 0 0 0 0 + 9 15 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 54 1 0 0 0 0 + 10 55 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 2 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 20 26 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 30 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 29 32 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 52 1 0 0 0 0 + 32 53 1 0 0 0 0 +M END +> +54675776 + +> +0.8 + +> +1 +4 +5 +2 +3 + +> +39 +1 -0.68 +10 -0.8 +12 0.14 +14 0.48 +15 0.33 +16 0.42 +17 -0.12 +18 0.49 +19 -0.06 +2 -0.68 +20 -0.14 +21 0.49 +22 0.05 +23 0.03 +24 0.03 +26 -0.15 +27 0.27 +28 0.27 +29 0.08 +3 -0.57 +30 0.62 +31 -0.15 +32 -0.15 +4 -0.53 +41 0.4 +42 0.4 +43 0.15 +5 -0.53 +50 0.45 +51 0.45 +52 0.15 +53 0.15 +54 0.37 +55 0.37 +56 0.45 +6 -0.57 +7 -0.53 +8 -0.57 +9 -0.81 + +> +2.6 + +> +17 +1 1 acceptor +1 1 donor +1 10 donor +1 2 acceptor +1 2 donor +1 23 anion +1 3 acceptor +1 4 donor +1 5 donor +1 6 acceptor +1 7 donor +1 8 acceptor +1 9 cation +6 11 12 13 14 17 18 rings +6 11 14 15 19 21 23 rings +6 12 16 17 20 22 24 rings +6 20 24 26 29 31 32 rings + +> +32 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +168 + +> +0342494000000001 + +> +109.1863 + +> +86.43 + +> +10498660 4 18264768946926080973 +10764073 3 17909787082724417352 +11578080 2 18060696213124888128 +11640471 11 17823396340720926579 +11828532 37 17345447402814652445 +12156800 1 14570902226537475545 +12160290 23 15623731962057179651 +12166972 35 18272364244016480239 +12363563 72 15698000729965853307 +12892183 10 9655581824618987639 +13004483 165 18047465626742071418 +13134695 92 18188778245392747950 +13224815 77 18261672683469444507 +13583140 156 17603584102368582715 +14341114 328 8285900402688874694 +15163728 17 17606410005986857172 +15238133 3 17315056784366834993 +17349148 13 18059855013150848191 +17980427 23 17761447699185452096 +1813 80 17101128019787158730 +18335252 114 18046050576777990557 +18981168 100 16660649612687045344 +19930381 70 17618229850316174917 +20775438 99 16552224641480789999 +21033648 29 16515409564318853125 +21731516 1 14548477854365412505 +21781051 124 18412538822191976711 +22907989 373 18130800005133268905 +23419403 2 17128136509690034176 +23559900 14 18201145620326936255 +238 59 18125447650795493244 +340366 18 18411700963253548783 +35225 105 13927154579702596761 +46194498 28 18265343965405444182 +469060 322 10345033644643035002 +474 4 16588011451146016831 +57527295 17 17894640274959629754 +5895379 119 18341605993086855048 +7399639 24 17540276640475428290 +9709674 26 17845352479879084283 +9981440 41 17758115178648014072 + +> +601.63 +8.92 +3.36 +2.23 +1.98 +1.41 +-0.94 +0.19 +4.91 +-0.86 +0.66 +-0.19 +0.08 +-0.72 + +> +1332.188 + +> +316.4 + +> +2 +5 +10 + +$$$$ +24776148 + -OEChem-09031415183D + + 79 82 0 1 0 0 0 0 0999 V2000 + -4.9039 0.7621 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1800 0.9899 2.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7288 -0.7509 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0305 -0.7880 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6108 0.0258 -1.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6939 -2.9954 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1046 1.4771 -1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9080 -0.7040 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0579 2.6412 -2.2130 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.1380 -0.9566 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5662 1.6549 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4867 -2.0404 -0.7772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3907 1.1797 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8331 1.0945 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2868 0.8167 0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.4397 -0.5945 0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.3783 -0.8530 -0.6884 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.9871 -0.5777 -0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.4559 0.3615 2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6557 2.6020 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4978 1.2716 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7157 -0.6045 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2488 -2.0147 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9395 0.3516 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1535 -1.3880 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5999 0.5240 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0453 -0.2562 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8150 -1.2166 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5504 1.1879 -2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3601 -0.0450 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0727 1.0039 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4710 1.7397 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3418 0.1824 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7213 0.5673 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1124 0.2782 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8184 -0.0827 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2755 -0.4273 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9180 1.5779 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3091 1.2891 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2118 1.9388 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4802 -1.8155 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5495 -2.2957 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7426 -1.4149 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6872 -3.6962 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5346 1.5448 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3261 -1.3082 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4480 -1.8706 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7946 -1.2862 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0262 0.7357 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6300 -0.7164 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3887 0.4889 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8547 3.1721 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3198 2.9699 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6216 2.8307 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2893 0.9114 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0113 1.7958 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0553 0.3493 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5264 1.9219 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7342 -2.1516 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3911 -1.8377 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9048 -1.2006 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0217 -2.8994 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8894 1.2407 -3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5019 0.7861 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7317 2.2019 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7311 2.1378 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6701 -0.8669 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0930 -0.5245 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1721 0.1939 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0874 2.0903 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3507 2.7248 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6554 -2.5062 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5054 2.3680 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6411 -0.9199 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6593 -2.0157 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9103 -0.6602 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7863 -4.2882 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8534 -3.6818 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5298 -4.2052 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 55 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 26 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 30 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 33 2 0 0 0 0 + 11 39 1 0 0 0 0 + 11 73 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 61 1 0 0 0 0 + 12 62 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 66 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 20 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 21 56 1 0 0 0 0 + 21 57 1 0 0 0 0 + 21 58 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 59 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 60 1 0 0 0 0 + 29 63 1 0 0 0 0 + 29 64 1 0 0 0 0 + 29 65 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 34 1 0 0 0 0 + 34 36 2 0 0 0 0 + 34 38 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 39 2 0 0 0 0 + 36 67 1 0 0 0 0 + 37 41 1 0 0 0 0 + 37 68 1 0 0 0 0 + 37 69 1 0 0 0 0 + 38 40 2 0 0 0 0 + 38 70 1 0 0 0 0 + 39 40 1 0 0 0 0 + 40 71 1 0 0 0 0 + 41 42 2 0 0 0 0 + 41 72 1 0 0 0 0 + 42 43 1 0 0 0 0 + 42 44 1 0 0 0 0 + 43 74 1 0 0 0 0 + 43 75 1 0 0 0 0 + 43 76 1 0 0 0 0 + 44 77 1 0 0 0 0 + 44 78 1 0 0 0 0 + 44 79 1 0 0 0 0 +M CHG 1 9 -1 +M END +> +24776148 + +> +1.2 + +> +8 +63 +60 +189 +68 +170 +84 +81 +41 +106 +56 +140 +168 +9 +133 +108 +88 +150 +186 +116 +95 +180 +91 +58 +66 +73 +171 +191 +122 +105 +167 +172 +149 +43 +118 +59 +94 +115 +71 +129 +142 +130 +36 +127 +161 +169 +131 +102 +117 +184 +120 +166 +139 +134 +90 +174 +45 +57 +97 +82 +65 +164 +55 +175 +61 +193 +188 +141 +23 +156 +126 +165 +93 +179 +76 +96 +100 +83 +125 +124 +34 +177 +148 +151 +192 +190 +79 +40 +160 +113 +194 +135 +123 +178 +54 +30 +153 +72 +132 +62 +187 +119 +99 +92 +154 +39 +13 +183 +22 +114 +28 +112 +145 +29 +31 +104 +101 +109 +196 +155 +1 +185 +48 +50 +46 +32 +11 +98 +110 +77 +163 +138 +182 +80 +162 +176 +35 +152 +64 +107 +85 +78 +67 +6 +38 +89 +159 +121 +2 +47 +146 +111 +136 +5 +33 +42 +18 +157 +137 +87 +53 +158 +26 +4 +69 +44 +21 +181 +27 +103 +75 +197 +143 +20 +51 +10 +128 +70 +19 +144 +12 +37 +25 +52 +15 +3 +195 +173 +86 +74 +147 +17 +49 +7 +16 +24 +14 + +> +53 +1 -0.56 +10 -0.57 +11 -0.53 +12 -0.8 +13 -0.54 +14 0.28 +15 0.28 +16 0.28 +17 0.28 +18 0.56 +2 -0.56 +21 0.28 +22 0.08 +23 0.78 +24 -0.14 +25 -0.15 +26 0.08 +27 0.09 +28 -0.15 +29 0.14 +3 -0.43 +30 0.47 +31 0.12 +32 -0.07 +33 0.54 +34 0.09 +35 -0.14 +36 -0.15 +37 0.28 +38 -0.15 +39 0.08 +4 -0.36 +40 -0.15 +41 -0.29 +42 -0.28 +43 0.14 +44 0.14 +5 -0.68 +55 0.4 +59 0.15 +6 -0.57 +60 0.15 +61 0.37 +62 0.37 +66 0.37 +67 0.15 +7 -0.16 +70 0.15 +71 0.15 +72 0.15 +73 0.45 +8 -0.57 +9 -0.85 + +> +11.2 + +> +18 +1 1 acceptor +1 10 acceptor +1 11 donor +1 12 donor +1 13 donor +1 2 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 14 19 20 hydrophobe +3 42 43 44 hydrophobe +6 1 14 15 16 17 18 rings +6 22 24 25 26 27 28 rings +6 34 35 36 38 39 40 rings +6 7 26 27 30 31 32 rings + +> +44 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +14 + +> +017A0DD400000008 + +> +169.0011 + +> +91.432 + +> +10580692 12 18131070463555990096 +11456790 92 17704068496106731800 +12089408 11 18131069350937673868 +13811026 1 17704078403678443829 +14118638 360 16878215369286766856 +14359421 15 17823977829057484794 +14444916 359 18040999527660647978 +150020 25 13840269216628330660 +15131766 46 16770680031552194464 +15247644 1 18113337530975219275 +15840311 113 18339924926229869652 +19315958 150 16988851579279670414 +20105231 36 18113897161292810390 +21362267 20 18339076102985026279 +21792961 116 17022620858001313158 +21792965 169 17095537171438062940 +21927370 108 17822294552882765076 +232437 2 18410011044358131558 +23569917 315 18042129915882590115 +3092352 35 18060135453077578502 +3178227 256 17313107470710449376 +3525247 94 18340766039745354815 +439807 62 18333731296554221382 +5028188 123 10665231458126137587 +5381727 24 17846498145315204503 +54039377 194 17385727980790083476 +58083652 198 17168148983308128005 +6081469 158 18259982657579289814 +6201320 215 17703512078134722257 +9962374 69 17749948993728559933 + +> +830.97 +43.35 +2.58 +1.86 +41.03 +1.05 +0.13 +22.52 +-16.2 +2.35 +-0.52 +-2.48 +-1.02 +-2.59 + +> +1788.113 + +> +454 + +> +2 +5 +10 + +$$$$ +24776142 + -OEChem-09031415183D + + 84 87 0 1 0 0 0 0 0999 V2000 + -1.2566 2.5468 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7204 -2.5771 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1771 0.1421 -1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9979 -0.5462 -0.4132 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.9882 -0.7849 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4452 -3.6819 -1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6576 -0.6402 -0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2062 0.4429 0.7180 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1487 -1.0023 0.0972 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7726 0.7582 0.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6048 -0.5781 0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7050 0.2950 0.1127 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5676 -1.8871 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2686 1.6845 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0429 -1.5747 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1966 1.3021 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6777 -1.8506 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1944 1.7781 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1381 -0.3221 0.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7010 -0.1929 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1153 -0.2371 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1575 -1.5485 -0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0870 -1.7551 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1244 1.4114 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7056 1.9934 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4693 0.6878 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.9519 -1.6114 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1493 0.3016 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0298 1.5532 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5097 -0.4171 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3394 -3.5913 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2555 2.8444 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8832 -4.5986 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6337 2.9178 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9760 2.9174 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3789 2.9935 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9148 2.8269 -2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1067 -0.0474 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5013 -1.0906 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6510 0.7893 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2411 -2.6528 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4962 -2.3458 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6038 2.2984 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5791 -2.5276 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2038 -1.2272 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7445 2.2407 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2475 0.8949 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5047 -1.5331 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4388 -2.9176 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7414 2.7556 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8298 1.4795 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4962 0.1171 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0627 0.6663 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6988 0.0815 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4032 -1.0030 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7126 -1.4081 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6700 -1.2768 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9286 -1.8301 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4495 -2.7838 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6653 2.3986 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1978 1.5606 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7823 0.7868 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0800 2.5167 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8905 2.6565 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5449 0.9007 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7164 -2.3272 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0241 -1.3937 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7718 -2.0945 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 3.3392 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4234 0.8057 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8439 1.5071 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1732 1.5888 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4737 2.9893 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1565 3.6926 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6230 -4.1247 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3705 -5.4067 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0671 -5.0226 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4411 2.9829 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1111 3.0806 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4934 3.8667 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6207 2.0932 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9819 2.3676 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2685 2.2023 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6963 3.8225 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 69 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 70 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 30 2 0 0 0 0 + 6 31 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 38 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 48 1 0 0 0 0 + 17 49 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 50 1 0 0 0 0 + 18 51 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 27 1 0 0 0 0 + 19 52 1 0 0 0 0 + 20 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 20 55 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 28 2 0 0 0 0 + 22 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 23 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 24 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 63 1 0 0 0 0 + 25 64 1 0 0 0 0 + 26 65 1 0 0 0 0 + 27 66 1 0 0 0 0 + 27 67 1 0 0 0 0 + 27 68 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 32 1 0 0 0 0 + 29 71 1 0 0 0 0 + 29 72 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 73 1 0 0 0 0 + 32 74 1 0 0 0 0 + 33 75 1 0 0 0 0 + 33 76 1 0 0 0 0 + 33 77 1 0 0 0 0 + 34 35 2 0 0 0 0 + 34 78 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 37 1 0 0 0 0 + 36 79 1 0 0 0 0 + 36 80 1 0 0 0 0 + 36 81 1 0 0 0 0 + 37 82 1 0 0 0 0 + 37 83 1 0 0 0 0 + 37 84 1 0 0 0 0 +M CHG 1 4 -1 +M END +> +24776142 + +> +1 + +> +2 +8 +6 +5 +7 +1 +3 +4 + +> +24 +1 -0.68 +12 0.14 +14 0.28 +2 -0.43 +21 -0.28 +22 0.42 +26 0.28 +28 -0.39 +29 0.14 +3 -0.68 +30 1.05 +31 0.66 +32 0.14 +33 0.06 +34 -0.29 +35 -0.28 +36 0.14 +37 0.14 +4 -0.9 +5 -0.9 +6 -0.57 +69 0.4 +70 0.4 +78 0.15 + +> +8 + +> +14 +1 1 acceptor +1 1 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +3 35 36 37 hydrophobe +3 4 5 30 anion +4 28 29 32 34 hydrophobe +5 9 12 17 21 22 rings +6 10 11 18 19 25 26 rings +6 7 8 10 11 13 15 rings +6 7 8 9 12 14 16 rings + +> +37 + +> +9 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +017A0DCE00000002 + +> +143.4909 + +> +71.198 + +> +10190108 129 17837498810367615487 +10369192 42 18189898806323504508 +10554248 39 18339066108995412301 +10670039 82 17988658405601002496 +10673678 19 18262808487766284716 +10906281 52 18262809586723608761 +11445158 3 18269829822649516142 +11578080 2 18187072924407290085 +131258 43 17487916518883517454 +13140716 1 18127114493770892498 +13540713 5 17986972759769945817 +13782708 43 18040997276823491059 +14790565 3 18268432528196545744 +15082195 135 18342183237150074822 +15131766 46 17679582513226281052 +15183329 4 17275111660311342765 +15297060 5 18268724981479177136 +15840311 113 18187931621904169141 +15961568 22 17894631486823981885 +19319366 153 18342174501255302894 +21033648 29 17676206841441848917 +21033650 10 17024314007736068709 +22149856 69 18272381884238255025 +22393880 68 17773597315657361904 +23522609 53 17845114929754826881 +23559900 14 18271240508720699658 +24771750 20 18339655511853363526 +255183 451 17914622653243679662 +27425 322 17095803355767132136 +3004659 81 18409164407509175912 +350125 39 18411979161666260032 +4058900 60 18336272344312185738 +4073 2 18262241122708120883 +4144715 1 18260274053508356993 +44880568 143 17895180084030005989 +460360 51 18129394713013565969 +46194498 28 18261390014718679364 +5265222 85 17978236281047221772 +59755656 215 18341609283348178370 +6086070 43 17901089833699419069 + +> +726.23 +15.68 +4.36 +1.63 +11.48 +2.68 +-0.15 +-5.24 +-2.96 +-8.14 +-0.92 +-0.66 +-0.55 +-1.04 + +> +1518.331 + +> +408.5 + +> +2 +5 +10 + +$$$$ +23958199 + -OEChem-09031415183D + + 78 81 0 1 0 0 0 0 0999 V2000 + 1.6527 0.5760 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1672 1.0479 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4038 0.6920 1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7346 -0.6664 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6667 1.0667 -3.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4153 1.0027 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6879 2.0051 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0718 0.3538 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7214 -1.7789 2.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5392 -2.1549 1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0209 2.2632 -1.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6297 -1.4692 -2.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9018 1.1163 2.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9383 -1.9761 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6886 -2.2944 -0.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2228 -1.2255 -0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7200 1.3052 -1.0969 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3285 2.0037 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0562 0.3220 -2.0672 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3537 2.8596 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9057 -0.6115 -1.3158 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4702 2.1074 1.5976 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3984 1.4260 0.5822 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8858 0.2018 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3087 0.0589 0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2649 -1.4601 0.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.7106 0.6314 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.7882 -0.1041 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.3210 -2.1681 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7223 -1.6219 0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6304 0.0728 1.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5298 -0.8276 1.9684 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.5890 -1.5329 1.1174 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.3274 -0.5137 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.3313 0.3745 -0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7976 -2.5841 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0155 1.5024 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2716 2.0611 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9709 2.6529 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8290 -0.2588 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 3.7399 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3887 3.2297 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3274 -1.2351 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 2.8131 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8984 2.2014 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5044 0.8292 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0349 0.2802 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4393 -1.6823 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9516 0.6305 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7025 0.1471 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2957 -3.2476 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0844 -2.0408 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9964 -1.8562 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0293 0.6565 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4609 -1.8431 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6544 0.6458 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3354 1.5880 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0399 -0.2231 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0277 1.6274 -3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1262 -2.3269 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9461 0.1205 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7488 -0.2257 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2344 -1.5340 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8957 -2.9748 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6286 -1.9634 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6846 -3.2955 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4906 2.0395 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4746 -3.1970 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3777 -3.2299 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0813 -2.2569 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1639 0.1415 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5512 2.1708 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7101 1.1211 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8472 -1.8282 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8215 -0.5610 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0780 -1.2866 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9524 -1.4625 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4752 2.9789 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 59 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 67 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 71 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 76 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 77 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 78 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 55 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 56 1 0 0 0 0 + 13 57 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 63 1 0 0 0 0 + 14 64 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 65 1 0 0 0 0 + 15 66 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 74 1 0 0 0 0 + 16 75 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 47 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 48 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 49 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 50 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 51 1 0 0 0 0 + 29 52 1 0 0 0 0 + 30 53 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 54 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 58 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 60 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 61 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 62 1 0 0 0 0 + 36 68 1 0 0 0 0 + 36 69 1 0 0 0 0 + 36 70 1 0 0 0 0 + 37 72 1 0 0 0 0 + 37 73 1 0 0 0 0 +M END +> +23958199 + +> +1 + +> +1 +15 +77 +101 +163 +175 +88 +111 +181 +39 +153 +170 +134 +130 +27 +79 +37 +65 +160 +138 +137 +135 +96 +146 +26 +157 +95 +89 +103 +82 +184 +55 +42 +100 +176 +29 +167 +122 +113 +91 +126 +105 +142 +19 +75 +59 +28 +40 +155 +177 +102 +151 +56 +72 +60 +13 +67 +118 +68 +127 +131 +169 +80 +116 +171 +106 +172 +41 +38 +57 +173 +63 +98 +14 +115 +168 +140 +149 +144 +62 +24 +125 +154 +78 +148 +58 +124 +6 +121 +185 +123 +150 +109 +132 +73 +46 +23 +179 +20 +66 +3 +90 +128 +11 +35 +183 +162 +87 +74 +30 +31 +110 +104 +70 +86 +51 +5 +174 +158 +61 +178 +52 +166 +71 +136 +182 +114 +141 +17 +33 +54 +21 +53 +112 +93 +16 +43 +48 +49 +161 +92 +120 +45 +164 +107 +50 +143 +36 +97 +18 +76 +94 +22 +84 +133 +119 +83 +159 +69 +85 +32 +165 +8 +145 +152 +129 +147 +99 +25 +34 +180 +7 +108 +139 +47 +44 +81 +156 +117 +2 +10 +4 +12 +9 +64 + +> +50 +1 -0.56 +10 -0.68 +11 -0.68 +12 -0.9 +13 -0.99 +14 -0.99 +15 -0.99 +16 -0.99 +17 0.28 +18 0.28 +19 0.28 +2 -0.56 +21 0.27 +22 0.27 +23 0.56 +24 0.56 +25 0.28 +26 0.27 +27 0.28 +28 0.28 +3 -0.56 +30 0.27 +31 0.56 +32 0.28 +33 0.28 +34 0.27 +35 0.28 +36 0.27 +37 0.28 +4 -0.56 +5 -0.68 +55 0.36 +56 0.36 +57 0.36 +59 0.4 +6 -0.56 +63 0.36 +64 0.36 +65 0.36 +66 0.36 +67 0.4 +7 -0.68 +71 0.4 +74 0.36 +75 0.36 +76 0.4 +77 0.4 +78 0.4 +8 -0.68 +9 -0.68 + +> +10 + +> +31 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 11 donor +1 12 cation +1 12 donor +1 13 cation +1 13 donor +1 14 cation +1 14 donor +1 15 cation +1 15 donor +1 16 cation +1 16 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +6 1 17 18 20 22 23 rings +6 2 17 18 19 21 24 rings +6 25 26 27 28 29 30 rings +6 6 31 32 33 34 35 rings + +> +37 + +> +15 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016D92B700000001 + +> +82.8318 + +> +157.598 + +> +10692045 39 14404915635277013918 +10940486 97 16950571029723399767 +12128747 34 18261386711804334801 +12633257 1 17203328935542581280 +12677640 9 17488170694035920847 +13383668 40 18338803300411007531 +13583140 156 18339075003930762473 +13782708 43 18334574680983786859 +13811026 1 18334575729225001282 +14068700 675 15574715811538211958 +14747282 305 15983993523078179878 +14767858 380 13479131306775597760 +14856354 85 16950287299857210327 +15064986 266 18341052896679973820 +15183329 4 16917063361163606652 +15537594 2 18272366482480554838 +15849732 13 18342736325330914469 +16994733 274 11383845856871950335 +17349148 13 16917066698601362241 +19319366 153 18411412896246415334 +20567600 75 18335416859672396517 +20715895 44 10665231449615337264 +21987483 16 17127602426661052531 +23559900 14 17822292444369540657 +23622692 88 17418088832371995052 +2838139 119 10015576173722504338 +3383291 50 17561079202715076926 +4107672 100 17386005014454274213 +437815 12 18187365441338534801 +513202 73 18272092634949134496 +54039377 194 18059018277446689374 +57527293 21 17978529838615664427 +6009941 240 18114179701067885153 +9896288 288 17343231719074822192 + +> +671.98 +19.71 +2.7 +2.28 +10.62 +0.15 +0.35 +8.05 +-3.8 +1.37 +0.24 +-3.59 +0.48 +2.09 + +> +1394.491 + +> +374.8 + +> +2 +5 +10 + +$$$$ +23789070 + -OEChem-09031415183D + + 87 90 0 1 0 0 0 0 0999 V2000 + 1.7006 -1.2690 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3857 0.9968 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0227 -1.1619 -2.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4368 -1.4719 -1.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1637 -3.7694 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3145 1.3574 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6461 0.1362 -0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6480 -3.5492 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7881 4.8995 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8238 4.3301 0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5849 -2.3492 2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2132 0.9130 -4.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5521 0.0026 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2842 0.4726 2.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6503 1.1112 1.3998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3920 -3.7399 1.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4763 3.7582 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1955 -2.0611 -1.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2404 2.3706 2.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1282 -1.3667 -0.0565 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6772 -0.0541 0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1917 -0.1193 0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5392 -2.5861 0.7768 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0551 -2.6287 1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5636 -1.3204 1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1419 -2.0007 -1.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0655 -1.2062 -1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2735 -2.4252 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3616 -0.8195 -2.5051 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5319 1.9782 0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2394 3.0589 -0.8747 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2073 -1.2223 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2115 4.0681 -0.3511 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.4082 -2.1836 -0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0123 3.3550 0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4168 2.2698 1.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.2864 -1.8920 1.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4827 0.6572 -2.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5936 -0.3955 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3196 0.4528 1.0246 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7671 1.4550 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6140 1.9487 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4882 -1.4665 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1867 0.1267 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7064 -0.1948 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9882 -2.5930 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5695 -2.8056 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6545 -1.3670 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1418 -1.1926 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7382 -2.8646 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9156 -0.4025 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4151 -2.6750 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7264 -1.4107 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0330 2.4151 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8601 2.5877 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5879 -1.4221 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6565 4.7282 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4554 1.9085 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6624 1.0803 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0249 -3.2107 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4039 -3.8017 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0907 -4.6183 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6132 2.9252 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9254 2.7100 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2154 -2.4719 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6976 -3.8161 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5294 0.9511 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0233 1.2656 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0366 -0.2208 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6343 0.2370 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0855 -4.2948 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1439 3.0924 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2829 4.4363 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4738 2.0943 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2954 0.9621 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6755 2.4994 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2420 2.2232 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9478 -2.7486 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6078 -2.2813 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3870 4.3301 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3195 4.6904 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1584 -2.1945 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3489 -0.5384 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1307 1.8649 -4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1791 1.9802 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3620 3.3827 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0528 -0.0389 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 66 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 71 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 80 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 81 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 82 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 84 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 83 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 87 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 58 1 0 0 0 0 + 15 59 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 61 1 0 0 0 0 + 16 62 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 72 1 0 0 0 0 + 17 73 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 78 1 0 0 0 0 + 18 79 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 85 1 0 0 0 0 + 19 86 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 50 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 38 1 0 0 0 0 + 29 53 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 54 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 55 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 56 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 57 1 0 0 0 0 + 34 37 1 0 0 0 0 + 34 60 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 63 1 0 0 0 0 + 36 41 1 0 0 0 0 + 36 64 1 0 0 0 0 + 37 39 1 0 0 0 0 + 37 65 1 0 0 0 0 + 38 67 1 0 0 0 0 + 38 68 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 69 1 0 0 0 0 + 40 42 1 0 0 0 0 + 40 70 1 0 0 0 0 + 41 74 1 0 0 0 0 + 41 75 1 0 0 0 0 + 42 76 1 0 0 0 0 + 42 77 1 0 0 0 0 +M END +> +23789070 + +> +1.2 + +> +1 +40 +10 +14 +16 +17 +41 +43 +24 +25 +21 +23 +29 +15 +39 +34 +5 +32 +13 +46 +35 +31 +38 +9 +33 +28 +42 +27 +37 +4 +18 +44 +8 +6 +26 +22 +19 +36 +3 +11 +30 +12 +7 +45 +2 +20 + +> +59 +1 -0.56 +10 -0.68 +11 -0.68 +12 -0.68 +13 -0.68 +14 -0.68 +15 -0.99 +16 -0.99 +17 -0.99 +18 -0.99 +19 -0.99 +2 -0.56 +20 0.28 +21 0.28 +22 0.27 +23 0.28 +24 0.27 +26 0.56 +27 0.28 +28 0.28 +29 0.28 +3 -0.56 +30 0.56 +31 0.27 +32 0.56 +33 0.28 +34 0.27 +35 0.28 +36 0.28 +37 0.28 +38 0.28 +39 0.28 +4 -0.56 +40 0.28 +41 0.28 +42 0.27 +5 -0.68 +58 0.36 +59 0.36 +6 -0.56 +61 0.36 +62 0.36 +66 0.4 +7 -0.56 +71 0.4 +72 0.36 +73 0.36 +78 0.36 +79 0.36 +8 -0.68 +80 0.4 +81 0.4 +82 0.4 +83 0.4 +84 0.4 +85 0.36 +86 0.36 +87 0.4 +9 -0.68 + +> +13.6 + +> +36 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 11 donor +1 12 acceptor +1 12 donor +1 13 acceptor +1 13 donor +1 14 acceptor +1 14 donor +1 15 cation +1 15 donor +1 16 cation +1 16 donor +1 17 cation +1 17 donor +1 18 cation +1 18 donor +1 19 cation +1 19 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +5 3 26 27 28 29 rings +6 20 21 22 23 24 25 rings +6 6 30 31 33 35 36 rings +6 7 32 34 37 39 40 rings + +> +42 + +> +18 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016AFE0E00000001 + +> +100.8742 + +> +182.915 + +> +10190108 129 18410292485555118946 +10439779 11 18060706065827526265 +10939801 23 18201154455570621432 +11445158 3 18338225084973036487 +11513181 2 16772678698344741421 +11828532 37 17750530623481539859 +12156800 1 18053687801202392732 +12422481 6 17845932918712527122 +12633257 1 18270961361864215943 +13782708 43 17095237016799879370 +14950920 106 18334576897340321043 +15264996 154 18338815497237790670 +19319366 153 17763465414686652565 +20764821 26 18270981067738717709 +24941158 1 16300672830306322837 +3552219 110 17968955084944247790 +474144 1 18269000945384924013 +484985 159 17393308928722619122 +513532 50 13829867789690786621 +6086070 43 18118936210335202111 +6371009 1 18201994469758977695 + +> +757.26 +12.57 +5.51 +2.56 +6.65 +4.09 +1.58 +-7.26 +-8.37 +-3.47 +0.24 +0.58 +0.04 +-2.78 + +> +1569.184 + +> +425.1 + +> +2 +5 +10 + +$$$$ +21637995 + -OEChem-09031415183D + +108112 0 1 0 0 0 0 0999 V2000 + -0.7759 2.1940 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6621 1.1862 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6702 0.4228 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5114 0.9882 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9545 -0.2480 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6639 0.8984 -2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1374 -2.3222 1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2176 -2.9606 1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5574 -0.2241 2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7346 -1.8452 -2.2069 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.6826 -2.4336 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9124 1.9879 -0.5256 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4623 1.2871 0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4284 2.0179 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6329 0.7251 -0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3524 1.8245 -1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7360 1.8762 0.2829 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0291 1.2703 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3339 0.8290 1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8368 2.0719 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0407 2.8676 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9531 0.7241 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6903 1.3856 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8363 3.1970 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6295 2.5929 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7400 -0.5737 -0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2061 -0.0181 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9786 -0.1220 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2277 0.6229 -0.6058 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5003 1.6154 -1.5317 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0546 -1.2077 -1.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6225 1.6348 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8375 -0.9757 1.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.9666 -2.4270 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1188 4.4795 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2119 -2.0566 -0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.7965 -1.3752 0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.3785 1.3247 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5499 -2.1741 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7978 -1.6125 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7642 -1.4786 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0830 -3.3007 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0104 -0.8196 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6388 -3.0651 -0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.4179 -4.2277 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9438 -2.3802 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1308 -2.1761 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7896 3.0155 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9407 -0.1233 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9472 1.1742 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2355 2.7664 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0622 0.1894 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7192 1.4530 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4813 -0.1903 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1399 1.3977 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0368 2.7060 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 3.1862 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7035 3.7560 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4849 1.4214 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7810 2.4681 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4331 1.1117 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7105 3.1027 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1620 3.4205 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0043 3.1665 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2878 3.2953 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1672 -1.2896 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4193 -0.5254 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6926 -0.6070 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9531 -0.7850 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0096 -0.1295 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7078 -0.1231 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2190 2.1717 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6136 -0.4827 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4855 2.6987 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1953 1.5636 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6391 1.2004 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5293 -0.3948 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4115 -3.2318 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2739 -2.8167 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1767 4.6113 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7529 5.3371 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9278 4.5641 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7833 -1.3308 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0007 1.8869 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0166 2.0250 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0362 0.6034 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3374 -1.7863 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0527 -2.2928 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0763 -2.1293 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3144 -0.7511 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1616 -2.2329 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9089 -1.9172 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3824 -0.6609 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9048 0.5357 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3203 -3.7586 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5786 -4.0566 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0345 -3.0526 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7135 -1.6094 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5261 -0.0544 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8705 -3.5184 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2375 -2.0280 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2871 -3.8771 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7887 -4.8131 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7814 -4.9102 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3385 0.1274 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6301 -1.6600 3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6971 -1.4780 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8507 -2.8625 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 94 1 0 0 0 0 + 7 37 1 0 0 0 0 + 7101 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 47 1 0 0 0 0 + 9 43 1 0 0 0 0 + 9105 1 0 0 0 0 + 10 46 1 0 0 0 0 + 11 46 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 48 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 49 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 50 1 0 0 0 0 + 16 51 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 52 1 0 0 0 0 + 18 53 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 54 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 55 1 0 0 0 0 + 20 56 1 0 0 0 0 + 21 57 1 0 0 0 0 + 21 58 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 59 1 0 0 0 0 + 23 60 1 0 0 0 0 + 23 61 1 0 0 0 0 + 24 35 1 0 0 0 0 + 24 62 1 0 0 0 0 + 24 63 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 64 1 0 0 0 0 + 25 65 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 66 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 33 1 0 0 0 0 + 27 67 1 0 0 0 0 + 28 68 1 0 0 0 0 + 28 69 1 0 0 0 0 + 28 70 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 38 1 0 0 0 0 + 29 71 1 0 0 0 0 + 30 72 1 0 0 0 0 + 31 34 1 0 0 0 0 + 31 40 1 0 0 0 0 + 31 73 1 0 0 0 0 + 32 74 1 0 0 0 0 + 32 75 1 0 0 0 0 + 32 76 1 0 0 0 0 + 33 39 1 0 0 0 0 + 33 41 1 0 0 0 0 + 33 77 1 0 0 0 0 + 34 36 1 0 0 0 0 + 34 78 1 0 0 0 0 + 34 79 1 0 0 0 0 + 35 80 1 0 0 0 0 + 35 81 1 0 0 0 0 + 35 82 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 42 1 0 0 0 0 + 36 83 1 0 0 0 0 + 37 43 1 0 0 0 0 + 38 84 1 0 0 0 0 + 38 85 1 0 0 0 0 + 38 86 1 0 0 0 0 + 39 44 1 0 0 0 0 + 39 87 1 0 0 0 0 + 40 88 1 0 0 0 0 + 40 89 1 0 0 0 0 + 40 90 1 0 0 0 0 + 41 91 1 0 0 0 0 + 41 92 1 0 0 0 0 + 41 93 1 0 0 0 0 + 42 95 1 0 0 0 0 + 42 96 1 0 0 0 0 + 42 97 1 0 0 0 0 + 43 98 1 0 0 0 0 + 43 99 1 0 0 0 0 + 44 45 1 0 0 0 0 + 44 46 1 0 0 0 0 + 44100 1 0 0 0 0 + 45102 1 0 0 0 0 + 45103 1 0 0 0 0 + 45104 1 0 0 0 0 + 47106 1 0 0 0 0 + 47107 1 0 0 0 0 + 47108 1 0 0 0 0 +M CHG 1 10 -1 +M END +> +21637995 + +> +1.4 + +> +4 +8 +7 +3 +6 +2 +1 +5 + +> +29 +1 -0.56 +10 -0.9 +101 0.4 +105 0.4 +11 -0.9 +12 0.28 +13 0.28 +14 0.28 +15 0.28 +17 0.56 +2 -0.56 +22 0.28 +26 0.28 +27 0.28 +3 -0.56 +30 0.28 +37 0.56 +39 0.28 +4 -0.56 +43 0.28 +44 -0.11 +46 0.91 +47 0.28 +5 -0.56 +6 -0.68 +7 -0.68 +8 -0.56 +9 -0.68 +94 0.4 + +> +15 + +> +23 +1 1 acceptor +1 10 acceptor +1 11 acceptor +1 2 acceptor +1 3 acceptor +1 35 hydrophobe +1 4 acceptor +1 41 hydrophobe +1 45 hydrophobe +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 9 acceptor +1 9 donor +3 10 11 46 anion +5 1 12 14 16 18 rings +5 2 13 17 20 21 rings +5 3 15 19 22 23 rings +6 4 17 25 27 29 30 rings +6 5 26 31 34 36 37 rings + +> +47 + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +014A2B6B00000004 + +> +178.5107 + +> +116.893 + +> +10168742 298 17167860899036345739 +10190108 129 18272938262469856541 +10677351 27 18060143120105301342 +117089 54 18269277868202976214 +12522641 24 17631731693870046160 +12539765 74 10881666998076847385 +1361 4 18411135831852327846 +13782708 43 18411697660286788332 +13811026 1 18409725141396447167 +14040221 304 15502370175608332174 +14117953 113 11458414718793979176 +14118638 360 18113903741515303372 +14347332 77 18411978031520441428 +15064981 194 12107795095025548133 +15198563 99 16515953797284912341 +15219648 78 15213031461391230352 +15352257 5 18411419540074902015 +15510800 12 18334579022811016979 +16994733 274 9799688195348427149 +17324776 126 17610613125751033402 +18393751 57 11240009970972956197 +19301679 30 18340772554762246173 +19841028 212 18408322185470031259 +2026 5 18041833996666768546 +21033648 29 13470685932140495305 +21362857 166 17821443573631617742 +21792965 106 10879724177678082363 +21814621 53 15769505213894307824 +22149856 69 17703516501987420610 +23522609 53 18266767755686560344 +23569943 247 18409724046327986835 +397638 26 15195289759340957415 +4167350 143 17846769724376821767 +4258327 124 10665230346046307289 +44880568 143 16298656231733983253 +513202 73 18411412891745460245 +6712543 237 17203327815178902063 +9831232 110 18337107852531560718 +9962374 69 18334573543197007994 + +> +902.68 +28.56 +4.58 +2.29 +28.32 +0.87 +0.29 +29.44 +6.09 +-2.91 +-0.82 +-0.28 +0.58 +-1.7 + +> +1893.352 + +> +508.7 + +> +2 +5 +10 + +$$$$ +9552079 + -OEChem-09031415183D + + 64 65 0 0 0 0 0 0 0999 V2000 + -7.0962 5.5960 0.4022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1659 5.5609 -0.3987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2666 -2.2017 1.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2431 -2.1892 -1.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0751 -0.9586 0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0649 -0.9683 -0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4037 -2.9330 2.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3743 -2.9477 -2.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0070 0.0103 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0004 -0.0095 1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3675 -2.1704 -1.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3335 -2.1819 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7759 -3.3529 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7407 -3.3389 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1339 -3.3438 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0991 -3.3075 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6399 -3.3714 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6045 -3.3515 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5471 -2.0857 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5254 -2.0891 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4628 -1.0399 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4462 -1.0533 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2650 1.3418 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2766 1.3184 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5908 1.6289 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6115 1.6004 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1959 2.3703 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2164 2.3485 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8474 2.9445 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8862 2.9125 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4526 3.6859 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4911 3.6604 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7784 3.9730 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8259 3.9424 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2038 -4.2439 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2125 -2.4791 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1651 -2.4641 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1817 -4.2286 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7099 -2.4465 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6790 -4.2107 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6349 -4.1612 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6846 -2.3982 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0527 -4.2955 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8189 -3.3728 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7832 -3.3513 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0080 -4.2811 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3979 -2.7360 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0823 -3.7731 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3710 -2.7625 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0443 -3.7833 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1052 -0.1363 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0925 -0.1565 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6903 0.8526 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7045 0.8224 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9424 2.1600 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9559 2.1422 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1081 3.1529 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1538 3.1168 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3952 4.4772 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4403 4.4530 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6909 -2.1690 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9834 -3.0405 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6528 -2.1838 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9401 -3.0473 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 33 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 20 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 20 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 19 1 0 0 0 0 + 7 47 1 0 0 0 0 + 7 48 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 49 1 0 0 0 0 + 8 50 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 51 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 52 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 61 1 0 0 0 0 + 11 62 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 63 1 0 0 0 0 + 12 64 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 27 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 28 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 31 2 0 0 0 0 + 27 55 1 0 0 0 0 + 28 32 2 0 0 0 0 + 28 56 1 0 0 0 0 + 29 33 2 0 0 0 0 + 29 57 1 0 0 0 0 + 30 34 2 0 0 0 0 + 30 58 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 59 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 60 1 0 0 0 0 +M END +> +9552079 + +> +1.2 + +> +1 +72 +124 +54 +87 +42 +97 +24 +148 +41 +5 +109 +129 +28 +22 +120 +70 +143 +111 +52 +84 +18 +76 +81 +51 +108 +62 +3 +21 +121 +136 +31 +35 +7 +104 +117 +25 +10 +112 +85 +139 +14 +58 +19 +93 +4 +101 +59 +137 +46 +88 +115 +103 +98 +8 +13 +50 +60 +67 +11 +30 +146 +116 +142 +55 +64 +39 +113 +106 +61 +48 +43 +12 +79 +56 +140 +83 +49 +122 +75 +95 +138 +9 +135 +105 +94 +77 +144 +125 +57 +149 +92 +127 +147 +141 +44 +69 +133 +91 +65 +118 +131 +114 +73 +66 +123 +100 +71 +96 +37 +128 +90 +102 +47 +134 +82 +27 +68 +78 +126 +45 +74 +145 +29 +23 +32 +34 +38 +130 +36 +86 +17 +89 +53 +107 +2 +110 +63 +20 +119 +132 +40 +15 +99 +26 +33 +6 +80 +16 + +> +48 +1 -0.18 +10 -0.55 +11 -0.85 +12 -0.85 +17 0.25 +18 0.25 +19 0.71 +2 -0.18 +20 0.71 +21 0.55 +22 0.55 +23 0.1 +24 0.1 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.7 +30 -0.15 +31 -0.15 +32 -0.15 +33 0.18 +34 0.18 +4 -0.7 +47 0.4 +48 0.4 +49 0.4 +5 -0.66 +50 0.4 +51 0.4 +52 0.4 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 -0.66 +60 0.15 +61 0.4 +62 0.4 +63 0.4 +64 0.4 +7 -0.85 +8 -0.85 +9 -0.55 + +> +13 + +> +13 +1 10 donor +1 11 donor +1 12 donor +1 7 donor +1 8 donor +1 9 donor +4 13 14 15 16 hydrophobe +4 3 5 7 19 cation +4 4 6 8 20 cation +4 5 9 11 21 cation +4 6 10 12 22 cation +6 23 25 27 29 31 33 rings +6 24 26 28 30 32 34 rings + +> +34 + +> +0 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +36 + +> +0091C0CF00000001 + +> +107.0893 + +> +66.178 + +> +11476731 99 18341608153540197497 +12013929 29 18337105670608767176 +12975358 362 18337689605709652016 +14428016 30 18408884070213391374 +15705408 1 14620499139130675523 +15950262 2 18410853261111012482 +16989378 47 14476662119032883019 +21647283 7 18334291007205496754 +3525247 18 18410856563951821872 +44880568 143 18343022164406192151 +636783 231 18268998763779226368 +636783 253 18412258454873865901 + +> +653.63 +30.18 +9.08 +1.98 +0.72 +7.96 +0 +42.4 +0.07 +-0.21 +0.01 +0 +-1.38 +5.12 + +> +1327.674 + +> +378.2 + +> +2 +5 +10 + +$$$$ +7251185 + -OEChem-09031415183D + + 38 40 0 1 0 0 0 0 0999 V2000 + 0.6819 -2.6045 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0247 -1.4046 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2562 -0.8912 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5592 -1.6613 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3362 -1.2152 0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8589 -0.7481 -0.1921 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1089 0.7501 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9003 -1.4642 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5603 -1.8769 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4074 1.6673 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4948 -0.1128 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6039 0.7629 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1319 1.6302 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1051 -0.5763 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8450 1.0670 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8548 1.8546 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4461 1.7424 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4468 3.0805 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4204 -0.7970 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8303 -1.0037 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8318 1.0576 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5741 -2.2665 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8425 -1.5335 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8962 -1.0240 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2563 -2.6924 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5959 -2.2066 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7130 2.7046 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7748 1.4362 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5030 0.0150 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5532 -0.1038 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 2.4266 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4428 0.7163 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2843 1.3182 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0832 2.7257 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5210 1.5947 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5099 3.9686 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0929 3.2566 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4219 2.9908 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 16 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 +M END +> +7251185 + +> +0.6 + +> +1 +2 + +> +21 +1 -0.3 +11 0.14 +12 -0.12 +13 0.14 +14 0.71 +15 -0.29 +16 -0.28 +17 -0.3 +18 0.14 +19 0.1 +2 -0.43 +3 -0.57 +33 0.15 +34 0.15 +35 0.15 +4 -0.04 +5 -0.05 +6 0.38 +7 0.14 +8 0.09 +9 0.09 + +> +1.2 + +> +3 +1 1 acceptor +1 3 acceptor +5 2 6 7 12 14 rings + +> +18 + +> +4 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +006EA4F100000001 + +> +39.2272 + +> +15.223 + +> +104564 63 17983862181614631416 +10608611 8 18409443674629888601 +10967382 1 18337109067785414786 +1100329 8 17043163866898713840 +11132069 177 18337101281368409874 +11578080 2 17024008385730313262 +12011746 2 18335138717595452550 +12382932 28 18339359643591592368 +12696612 119 18335140899185585630 +13140716 1 18048596211682404066 +13897977 150 18336819810549672261 +14223421 5 18337955700740180593 +14251717 144 18410569621723329719 +14251745 187 18336538335536213928 +15196674 1 18335700516434250248 +15219456 202 18409444774157249641 +15536298 74 18413108359511529577 +15775835 57 18127133193535954144 +15881359 60 17611990022954530196 +16945 1 18265886046312857082 +17804303 29 18408887338768022940 +20511035 2 18048602813474119782 +20600515 1 17973724667041746180 +20691752 17 17313108527351298077 +20905425 154 18336825273800722980 +21524375 3 18126002908499033890 +22721475 48 18335703776119509044 +22802520 49 16691321250069910814 +2334 1 18335985362649116933 +23402539 116 18268419153663403750 +23463225 33 18260265282499634868 +23557571 272 17765992797150897846 +23559900 14 18047749291835676342 +238 59 18052501543851003469 +2748010 2 18334014982388985317 +3060560 45 18060704983326858574 +495365 180 18058423496456733721 +53812653 166 18335419011028875612 +5939293 188 18339916044062954176 +7364860 26 18343025497036686301 +7832392 63 18125724491597261721 +81228 2 17476367101729727240 +84936 31 17274826796557781542 + +> +352.82 +5.68 +3 +1.06 +3.79 +0.81 +0.3 +-0.23 +-0.81 +-1.32 +-0.22 +-0.35 +0.04 +0.81 + +> +739.549 + +> +200.4 + +> +2 +5 +10 + +$$$$ +6604200 + -OEChem-09031415183D + + 23 24 0 0 0 0 0 0 0999 V2000 + -2.1954 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6583 -2.2743 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 2.2009 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6715 -0.1748 0.0007 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.3840 -1.9581 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3186 0.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5207 0.0464 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1101 0.8415 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5196 -0.6995 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.5006 -1.1629 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0160 -1.2334 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5079 0.9850 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2587 0.4310 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1288 -0.0022 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7922 1.6770 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3876 0.1176 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1936 1.4794 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1213 -1.6179 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1216 -1.6180 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5088 0.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2205 -1.1011 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2643 2.6199 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9616 2.2402 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 12 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 23 1 0 0 0 0 +M CHG 2 4 -1 9 1 +M END +> +6604200 + +> +0.6 + +> +1 +5 +6 +3 +9 +8 +2 +4 +10 +7 + +> +21 +1 -0.28 +10 0.36 +11 0.57 +12 0.69 +13 0.05 +14 0.47 +15 -0.15 +16 0.22 +17 -0.15 +2 -0.57 +20 0.37 +21 0.06 +22 0.15 +23 0.15 +3 -0.57 +4 -0.52 +5 -0.52 +6 -0.3 +7 -0.49 +8 -0.51 +9 0.96 + +> +3.6 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 anion +1 5 acceptor +1 7 donor +1 8 acceptor +5 1 13 15 16 17 rings +5 6 7 10 11 12 rings + +> +17 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0064C5A800000001 + +> +34.232 + +> +50.843 + +> +10912923 1 17918279774660862649 +11405975 8 18340206280430115977 +12107183 9 17763467218519617864 +12916754 54 18411139108385029369 +13167823 11 18411417302064722103 +13533116 47 18410856568229743674 +13675066 3 17846207809662355530 +15196674 1 18410575058925125028 +15477762 27 18410013209284918428 +17834072 33 18409449206341933684 +17844677 252 18411144610343838385 +18186145 218 17822007575730460016 +19422 9 18412830161690038752 +1986462 14 18335703788941042541 +200 152 18272084989912375337 +20281475 54 18343580767815461657 +20645477 70 18410575055147252462 +21065198 57 18410855412910213636 +21267235 1 18411145714113204894 +221490 88 18408892845253576762 +22485316 2 18411981390558691941 +23402539 116 18342451539694054317 +23559900 14 18409443708731216184 +2871803 45 18186798063020539371 +312423 11 18341909467081098144 +3268164 11 16588296168812441375 +3286 77 18335137558101930188 +3545911 37 18410575119603384292 +42 15 18411702058364499636 +4214541 1 18338517439265229281 +5104073 3 18341895164591914640 +5374978 207 18411133653850384224 +7495541 125 17774717657739094592 +77779 3 18411138021774043216 +9709674 26 18335708255760005234 + +> +300.58 +11.68 +1.93 +0.56 +2.87 +0.1 +0 +3.9 +0 +-0.97 +0 +-0.01 +-0.02 +0 + +> +647.987 + +> +166.6 + +> +2 +5 +10 + +$$$$ +6602485 + -OEChem-09031415183D + + 79 81 0 1 0 0 0 0 0999 V2000 + 0.2300 0.1641 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1486 2.3645 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8251 0.0173 -0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1307 -0.7008 1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0188 2.4311 -1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 -1.6157 -2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8494 0.7672 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5033 -2.8954 -1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8984 -3.8966 -0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3589 -4.2374 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6832 3.2685 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8856 -0.9143 3.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3167 2.0767 0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6142 -1.0307 -1.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3308 -1.1603 -1.3586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0535 1.8625 2.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3923 3.8781 1.9572 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5677 -1.4474 0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8870 -1.2951 -0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9908 1.0739 -0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5386 0.1333 -0.7187 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4994 2.4435 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6360 1.0151 -0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5473 0.6349 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8216 -1.3060 -1.1478 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9935 0.4466 -0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2092 3.2587 -0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2657 -1.4985 -1.6143 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2728 -0.9940 -0.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7692 -0.3595 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7051 -1.4914 -0.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9608 -2.8307 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1848 -3.0930 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3281 -1.8825 1.5227 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1625 4.4945 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5449 2.9826 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6624 -2.0646 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5809 2.5425 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0433 0.1046 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6034 -1.2460 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 1.0416 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5886 0.7695 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7324 0.6428 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3584 0.0721 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5831 -2.0121 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2218 1.1481 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9936 3.5538 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4137 -1.0113 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2102 -1.6735 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3788 0.5141 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4956 -1.6174 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2763 -2.8596 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8888 -3.3327 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5369 -1.7263 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2149 5.0241 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1978 4.2318 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9819 5.1821 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2446 3.0999 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3206 3.3277 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0309 -1.5829 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6235 -1.1014 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7389 0.9261 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4248 -2.9950 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4105 -2.1542 3.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0131 -2.9449 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4106 -3.7074 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9399 -4.9752 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3747 0.9677 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6899 0.1590 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6954 0.1962 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2062 -0.8405 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2131 2.3483 3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2984 0.8798 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0448 4.5101 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5914 4.2702 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7175 -1.4013 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4238 -1.6147 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6813 -1.4617 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0753 -1.1644 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 34 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 59 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 60 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 62 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 63 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 66 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 67 1 0 0 0 0 + 11 36 2 0 0 0 0 + 12 37 1 0 0 0 0 + 12 71 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 38 2 0 0 0 0 + 14 29 1 0 0 0 0 + 14 40 2 0 0 0 0 + 15 31 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 61 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 72 1 0 0 0 0 + 16 73 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 74 1 0 0 0 0 + 17 75 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 76 1 0 0 0 0 + 18 77 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 78 1 0 0 0 0 + 19 79 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 43 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 45 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 35 1 0 0 0 0 + 27 47 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 50 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 51 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 52 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 53 1 0 0 0 0 + 34 37 1 0 0 0 0 + 34 54 1 0 0 0 0 + 35 55 1 0 0 0 0 + 35 56 1 0 0 0 0 + 35 57 1 0 0 0 0 + 36 58 1 0 0 0 0 + 37 64 1 0 0 0 0 + 37 65 1 0 0 0 0 + 39 68 1 0 0 0 0 + 39 69 1 0 0 0 0 + 39 70 1 0 0 0 0 +M END +> +6602485 + +> +1.2 + +> +1 +79 +102 +40 +20 +101 +116 +95 +72 +75 +59 +104 +99 +12 +91 +41 +25 +114 +26 +60 +16 +94 +10 +61 +66 +65 +39 +17 +84 +93 +110 +29 +30 +70 +115 +76 +53 +100 +85 +46 +83 +87 +38 +55 +103 +43 +37 +69 +92 +88 +19 +98 +6 +21 +42 +113 +13 +22 +68 +96 +51 +52 +78 +62 +57 +3 +90 +105 +71 +49 +18 +82 +48 +23 +86 +7 +24 +54 +63 +109 +107 +112 +47 +11 +45 +81 +4 +56 +74 +89 +73 +111 +64 +106 +35 +36 +108 +44 +8 +80 +32 +58 +5 +31 +67 +77 +50 +27 +28 +33 +34 +97 +15 +14 +9 +2 + +> +56 +1 -0.56 +10 -0.68 +11 -0.57 +12 -0.68 +13 -0.7 +14 -0.7 +15 -0.9 +16 -0.85 +17 -0.85 +18 -0.85 +19 -0.85 +2 -0.56 +20 0.28 +21 0.28 +22 0.34 +23 0.56 +24 0.25 +25 0.28 +26 0.28 +27 0.28 +28 0.28 +29 0.25 +3 -0.56 +30 0.56 +31 0.27 +32 0.28 +33 0.28 +34 0.28 +36 0.45 +37 0.28 +38 0.55 +39 0.27 +4 -0.56 +40 0.55 +5 -0.68 +58 0.06 +59 0.4 +6 -0.68 +60 0.4 +61 0.36 +62 0.4 +63 0.4 +66 0.4 +67 0.4 +7 -0.68 +71 0.4 +72 0.4 +73 0.4 +74 0.4 +75 0.4 +76 0.4 +77 0.4 +78 0.4 +79 0.4 +8 -0.68 +9 -0.68 + +> +12.4 + +> +30 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 12 acceptor +1 12 donor +1 15 cation +1 15 donor +1 16 donor +1 17 donor +1 18 donor +1 19 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +4 13 16 17 38 cation +4 14 18 19 40 cation +5 2 20 22 23 27 rings +6 21 24 25 26 28 29 rings +6 4 30 31 32 33 34 rings + +> +40 + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0064BEF500000001 + +> +125.2178 + +> +152.516 + +> +10290309 65 17760370989486380701 +11828532 37 17823985752084793699 +12788726 201 18040994008015086587 +13402501 40 18413107242878035676 +13782708 43 18272934942639783094 +13947920 75 18040435464539874737 +14020679 6 18127138472119885441 +140371 6 18264772245809578549 +14340393 91 18261397771350358118 +14659021 117 18334858316112853663 +14725015 67 18408886265448484499 +15361156 5 18335711584237983269 +18393751 57 17192331839333241936 +19315092 285 17346033501929856463 +20600515 1 17460858834350541853 +20771845 35 18129092501871336242 +21133410 58 17689712382995223655 +23559900 14 18261954171030604285 +23572383 38 18194673994171157023 +3383291 50 18334021592834881611 +4073 2 18340209579587231638 +508706 21 18409736135885256406 +613672 6 17974279134567042403 + +> +717.88 +13.86 +5.16 +2.22 +15.98 +2.05 +1.44 +-8.17 +-3.02 +-5.08 +0.36 +0.47 +-0.28 +3.42 + +> +1493.046 + +> +400.1 + +> +2 +5 +10 + +$$$$ +6602476 + -OEChem-09031415183D + + 60 61 0 1 0 0 0 0 0999 V2000 + 0.9096 3.1558 -0.0107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3669 1.4287 -2.3152 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6364 0.8292 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9599 -1.9784 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6032 -1.7000 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0778 -1.3791 -2.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3397 -0.9905 1.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7255 -2.0261 -0.1815 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0887 0.3318 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4628 -0.4975 -0.1325 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0734 -0.7323 -0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1994 0.3037 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1082 -1.8867 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2941 0.1862 0.8808 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9393 0.7321 1.3205 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2564 -1.3344 0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.7159 0.0774 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5895 -1.8495 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1417 -0.4979 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9863 -1.0554 -1.1236 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9310 0.4548 -0.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9508 2.2590 1.5408 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0391 -3.1375 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9645 1.5164 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2032 2.7351 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2341 2.0818 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7951 2.9733 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5979 -0.5379 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5338 -0.7099 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2572 0.7453 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0591 1.1166 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1789 -1.9350 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7588 -2.6541 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0367 0.4548 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7134 0.2732 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4753 -1.6092 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5772 -0.5478 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6318 0.0488 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5006 -2.9200 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -1.3339 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0266 0.6925 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6731 0.6950 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8846 2.5470 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0161 -3.2319 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9907 -3.0224 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5494 -4.0809 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0475 1.5565 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1279 2.1628 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1770 2.2378 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1409 3.8143 2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1749 2.5242 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9519 -2.9367 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4322 -2.0442 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1705 2.0884 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3938 3.1108 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1083 1.4902 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1490 -2.3349 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0668 3.7207 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6507 2.8261 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9463 3.3535 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 52 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 53 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 57 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 +M END +> +6602476 + +> +1 + +> +1 +100 +32 +189 +102 +88 +147 +160 +206 +180 +50 +145 +187 +118 +104 +63 +143 +94 +216 +99 +212 +43 +184 +144 +219 +208 +18 +156 +24 +110 +164 +152 +204 +172 +154 +222 +146 +193 +230 +123 +223 +177 +153 +165 +108 +186 +79 +167 +130 +175 +33 +19 +179 +109 +72 +52 +166 +159 +67 +191 +106 +81 +20 +155 +200 +198 +209 +44 +61 +27 +226 +213 +14 +25 +115 +74 +103 +40 +69 +46 +77 +169 +227 +158 +31 +57 +112 +64 +195 +149 +87 +203 +23 +202 +76 +124 +78 +114 +181 +134 +16 +140 +170 +120 +232 +96 +148 +131 +228 +122 +126 +163 +12 +92 +141 +117 +38 +36 +71 +62 +150 +98 +89 +86 +218 +26 +13 +162 +224 +11 +136 +48 +205 +217 +171 +129 +93 +121 +111 +51 +168 +192 +101 +56 +142 +6 +229 +35 +174 +128 +221 +157 +138 +97 +21 +215 +3 +220 +45 +125 +28 +60 +116 +211 +8 +82 +85 +5 +10 +59 +34 +90 +194 +84 +70 +210 +183 +22 +37 +231 +185 +139 +132 +127 +182 +197 +75 +66 +190 +137 +107 +54 +105 +201 +95 +42 +55 +178 +7 +214 +49 +41 +15 +2 +176 +65 +173 +68 +91 +199 +119 +225 +113 +73 +53 +80 +161 +83 +151 +29 +188 +30 +17 +47 +207 +133 +135 +4 +196 +39 +58 +9 + +> +25 +1 -0.29 +11 0.33 +13 0.27 +14 0.28 +15 0.3 +16 0.28 +18 0.28 +19 0.57 +2 -0.46 +20 0.28 +21 0.51 +22 0.29 +23 0.27 +27 0.23 +3 -0.56 +4 -0.68 +41 0.37 +5 -0.68 +52 0.4 +53 0.4 +57 0.4 +6 -0.68 +7 -0.57 +8 -0.81 +9 -0.73 + +> +10.2 + +> +14 +1 26 hydrophobe +1 27 hydrophobe +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 cation +1 9 donor +5 8 10 11 12 13 rings +6 3 14 16 18 20 21 rings + +> +27 + +> +8 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0064BEEC00000001 + +> +59.5295 + +> +71.058 + +> +10675989 125 18337394829150055784 +11578080 2 15358563941947219720 +11954058 11 12247689266082944412 +12553582 1 17916886697570762354 +12596602 18 15068907396372918581 +12788726 201 18130796611613616569 +12892183 10 9367076502067812750 +13103583 49 10806565951272989726 +13690498 29 17912934069391663871 +13944108 23 17832980556491315925 +14251757 5 18272100387317669793 +14537116 161 18130219368874431269 +146900 427 13045946768443301405 +15183329 4 17989208114770941445 +15210252 30 17894915160976688276 +15238133 3 18411129238687216330 +16752209 62 18129100026601284955 +17349148 13 15267068081662400919 +17492 54 17985849231360069204 +18222031 100 16415485951702169636 +19319366 153 17967808310931987227 +19377110 9 11602822423927784593 +21285901 2 17916308234089927669 +21401589 2 14057576767793398676 +21864079 5 16299208195029068487 +22079108 93 13118294659104260593 +2215653 11 17632574929652938311 +22393880 68 18055917838231724020 +23557571 272 17916863513790797362 +23559900 14 17632291328361486923 +23569914 2 16519298601682453061 +238 59 17978232991238929410 +2838139 119 16879628409343421860 +3004659 81 18410856530087117870 +340366 18 17988351655210363343 +3633792 109 18187655739170063252 +392239 28 12180134215321233757 +46194498 28 18051420861533653309 +633830 44 17749381573120780715 +6442390 28 12035738591228721065 +7399639 24 17120838299434248043 +8988823 20 15123211226778578011 +960060 61 18342742931117183748 +9709674 26 17984691475348969423 + +> +522.06 +13.09 +3.49 +1.97 +16.75 +0.95 +-0.22 +4.03 +7.82 +-0.64 +-0.08 +-2.12 +0.72 +-1.09 + +> +1027.919 + +> +316.8 + +> +2 +5 +10 + +$$$$ +5447130 + -OEChem-09031415183D + + 20 20 0 0 0 0 0 0 0999 V2000 + 1.5244 -0.6432 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8863 0.3196 -0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.9355 -1.6591 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5258 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8414 -0.3960 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 + -1.9713 0.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0726 -0.6547 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3430 -0.9912 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4320 0.1416 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7377 1.4623 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5830 0.2086 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1520 1.5149 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8571 -0.5293 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3225 -0.0582 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0518 2.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7738 2.3991 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8316 -1.6350 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9552 -1.6628 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3165 -0.7059 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1520 -1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 5 2 0 0 0 0 + 4 14 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 14 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 +M CHG 2 2 -1 5 1 +M END +> +5447130 + +> +0.6 + +> +1 +2 +6 +4 +3 +5 + +> +20 +1 -0.28 +10 -0.15 +11 0.22 +12 -0.15 +13 0.47 +14 0.69 +15 0.15 +16 0.15 +17 0.06 +18 0.37 +19 0.37 +2 -0.52 +20 0.37 +3 -0.52 +4 -0.57 +5 0.96 +6 -0.51 +7 -0.37 +8 -0.8 +9 0.05 + +> +4 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 anion +1 3 acceptor +1 4 acceptor +1 6 acceptor +1 7 donor +1 8 donor +5 1 9 10 11 12 rings + +> +14 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00531DDA00000001 + +> +20.3254 + +> +45.822 + +> +11062470 55 11887957652976487173 +11401426 45 18343298175793839128 +11471102 20 18408885148461016700 +13167823 11 18412822521296913423 +13675066 3 18201996646742660323 +13690532 89 18412545400973584875 +13922767 16 18272931639218965288 +14123238 8 18272088309695189911 +14252887 29 18131358483862477710 +15242439 84 17967810561831966055 +17834072 33 18340206396367625148 +18186145 218 17822283609215585297 +18522853 276 18272089391884861641 +200 152 18202562882673123689 +20645477 70 18411139113001958006 +20871998 22 18200881643516241374 +22485316 2 18411979169775945190 +23402539 116 17632571643992588949 +23402655 69 18412260623457226085 +42 15 18410856551060404487 +4214541 1 18410856564625853313 +42788 4 18410573993746666980 +4463277 17 18411702089146961780 +5104073 3 18411982481522772465 +522135 26 18334295383534188052 +77779 3 18409168839862365653 + +> +244.71 +10.55 +1.33 +0.56 +7.56 +0.17 +0 +-2.06 +0 +-0.57 +0 +0 +0.02 +0 + +> +508.962 + +> +139.8 + +> +2 +5 +10 + +$$$$ +5388973 + -OEChem-09031415183D + + 61 62 0 1 0 0 0 0 0999 V2000 + 4.8308 1.5979 -1.2736 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2399 0.8211 0.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3051 -1.7316 -1.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8519 -2.9954 -0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0452 -1.1494 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4812 2.4149 1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5587 -0.4195 2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2139 -1.9461 0.6110 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2656 0.0352 0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7364 -0.2838 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4242 -0.9560 -0.1306 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4097 0.1402 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5994 -1.7980 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1497 0.2721 0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8726 0.6135 0.8203 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3107 -1.2401 -0.1432 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9525 0.1728 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6754 -1.5781 -0.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3857 -0.4322 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7869 -0.9011 0.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6993 2.1295 1.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5345 0.5999 0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7240 -3.3079 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9831 1.6926 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6189 2.8955 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2148 2.1515 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0284 3.2024 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7918 0.1242 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9606 -1.3865 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4881 0.1593 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1133 1.1400 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7589 -2.2581 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3064 -2.2328 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1092 0.7411 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9194 0.1637 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -1.7652 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8628 -0.1667 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9565 -0.2919 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7262 -1.3121 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8279 -1.3708 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2669 0.0440 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5396 2.5186 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2664 0.9568 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6949 -3.3945 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7452 -3.6346 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3302 -4.0045 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9766 2.1670 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0961 2.0469 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5450 2.8361 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4234 3.9567 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2111 2.5436 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3971 -1.2671 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8248 -3.2648 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2347 1.7223 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2175 3.2419 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1316 1.8541 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7245 -0.6966 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5134 3.3753 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1946 3.9673 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8911 3.1932 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1274 3.4655 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 52 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 53 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 57 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 58 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 27 61 1 0 0 0 0 +M END +> +5388973 + +> +1 + +> +1 +107 +125 +143 +73 +10 +48 +133 +59 +40 +110 +46 +79 +84 +23 +76 +34 +118 +128 +129 +154 +106 +123 +32 +2 +115 +85 +149 +74 +17 +6 +51 +93 +19 +39 +75 +132 +152 +96 +100 +62 +146 +102 +135 +63 +104 +49 +11 +108 +28 +105 +64 +113 +92 +87 +66 +156 +67 +65 +99 +37 +120 +130 +117 +97 +70 +155 +122 +141 +24 +158 +81 +4 +98 +44 +89 +20 +27 +8 +50 +82 +72 +139 +101 +25 +157 +55 +13 +29 +136 +127 +137 +86 +60 +42 +38 +126 +145 +33 +109 +15 +121 +54 +147 +21 +43 +134 +148 +69 +16 +138 +124 +140 +116 +88 +142 +58 +68 +52 +26 +90 +14 +47 +57 +78 +22 +41 +150 +45 +153 +111 +80 +56 +7 +144 +94 +53 +91 +3 +131 +95 +151 +61 +114 +35 +112 +119 +77 +18 +12 +30 +9 +36 +5 +31 +83 +103 +71 + +> +26 +1 -0.46 +11 0.33 +13 0.27 +14 0.28 +15 0.3 +16 0.28 +18 0.28 +19 0.57 +2 -0.56 +20 0.28 +21 0.28 +22 0.51 +23 0.27 +27 0.23 +3 -0.68 +4 -0.68 +41 0.37 +5 -0.68 +52 0.4 +53 0.4 +57 0.4 +58 0.4 +6 -0.68 +7 -0.57 +8 -0.81 +9 -0.73 + +> +10.2 + +> +16 +1 2 acceptor +1 26 hydrophobe +1 27 hydrophobe +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 cation +1 9 donor +5 8 10 11 12 13 rings +6 2 14 16 18 20 22 rings + +> +27 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00523AAD00000001 + +> +62.7313 + +> +81.221 + +> +10675989 125 18191021210184567739 +10835480 77 18411132562881419388 +10906281 52 17988099824002879931 +11135609 187 18194405717814199880 +11796584 16 18333448738011726914 +12788726 201 18129095628686590859 +13402501 40 18411413978292512517 +13944108 23 17686041809670423077 +14117953 113 18271243825020924142 +14790565 3 18192997015716959473 +15183329 4 18341890741408569145 +17349148 13 13542464315181883313 +18222031 100 16558755632785199368 +18608769 82 18188496899677221267 +20715895 44 18334011661973129181 +21279426 13 18339080389677619183 +21285901 2 18337951177923580949 +21424621 283 17167861954764226793 +2215653 11 18272926107849519391 +22289505 5 18413385436405065789 +23559900 14 18343015622811986155 +3004659 81 18334857212770436818 +4073 2 18041564736059868115 +4098825 35 18187366540665364525 +46194498 28 17971192766640949725 +5283173 99 18335419015456023541 +59682541 52 18201145577841084709 +59755656 215 18340771438471669462 +6328613 192 18335138700542852973 +7399639 24 17332799952097902993 + +> +514.32 +15.42 +3.47 +1.26 +10.64 +0.24 +-0.24 +4.62 +6.9 +-0.58 +0.38 +0.37 +0.45 +1.82 + +> +1021.992 + +> +309 + +> +2 +5 +10 + +$$$$ +5353562 + -OEChem-09031415183D + + 23 23 0 0 0 0 0 0 0999 V2000 + 0.5118 2.2675 0.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6608 -0.4694 0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2745 -0.1732 0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5076 -1.2815 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7603 -1.9422 0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6267 0.1723 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4547 2.1087 -1.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7538 -1.0191 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3401 0.3294 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4114 0.7816 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1472 -1.2389 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7284 1.6648 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8258 -1.2002 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1728 0.2875 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0421 1.3608 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4698 0.5738 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3407 1.4103 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0200 -0.7109 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2154 -1.4556 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6526 -2.2144 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8440 -1.6168 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0303 3.0169 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6616 1.5522 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 9 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 12 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 13 21 1 0 0 0 0 +M END +> +5353562 + +> +0.6 + +> +1 +13 +11 +4 +7 +10 +9 +12 +6 +5 +8 +3 +2 + +> +17 +1 -0.57 +10 0.27 +11 0.27 +12 0.63 +13 0.6 +14 0.36 +2 -0.54 +21 0.06 +22 0.37 +23 0.37 +3 -0.31 +4 -0.5 +5 -0.66 +6 -0.66 +7 -0.8 +8 0.66 +9 0.45 + +> +3 + +> +6 +1 1 acceptor +1 6 acceptor +1 7 donor +3 4 5 8 cation +3 5 6 13 cation +5 5 6 8 9 13 rings + +> +13 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0051B05A00000001 + +> +38.1569 + +> +30.86 + +> +10130415 120 18260827060043068194 +15775835 57 18199760300506454425 +16945 1 18187087277665330998 +19973954 147 18263930010969317339 +20559304 39 18270685380266389731 +21130352 189 18187359947853524941 +23402539 116 18339917126547881918 +23552423 10 18265895933475330447 +2748010 2 18265044730796531838 +63268167 104 18410858758895186425 +7364860 26 18128816528457568081 +7832392 63 18343584010626591993 +81228 2 17976270036343989922 + +> +231.78 +4.75 +2.24 +0.84 +3.51 +0.88 +0.14 +-1.55 +-0.05 +-0.63 +0.12 +0.18 +0.33 +-0.41 + +> +473.778 + +> +137.4 + +> +2 +5 +10 + +$$$$ +5337997 + -OEChem-09031415183D + + 29 30 0 0 0 0 0 0 0999 V2000 + -3.5952 0.6872 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0290 1.5027 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9076 -2.2633 -0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0807 0.4039 0.0818 O 0 5 0 0 0 0 0 0 0 0 0 0 + -5.7584 2.1512 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9161 -0.1974 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3209 -0.7500 -0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9152 0.8987 0.1103 N 0 3 0 0 0 0 0 0 0 0 0 0 + 3.3306 -0.3725 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6985 -0.2988 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4335 -1.0548 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4703 0.9401 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2391 -1.5239 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0352 -1.0307 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8009 0.0619 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6763 -0.4244 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7131 1.5704 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8161 0.8881 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6359 -1.2987 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2830 0.1104 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3433 -2.0768 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6460 1.4975 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7306 -2.4732 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4199 -2.0411 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5278 -0.9666 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8179 2.5907 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0963 1.1969 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9716 0.8095 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6767 0.8853 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 20 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 23 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 18 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 26 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 27 1 0 0 0 0 +M CHG 2 4 -1 8 1 +M END +> +5337997 + +> +0.8 + +> +1 +4 +5 +6 +3 +2 + +> +29 +1 -0.28 +10 0.05 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.54 +15 0.22 +16 -0.15 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.53 +20 0.47 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.06 +28 0.37 +29 0.45 +3 -0.57 +4 -0.52 +5 -0.52 +6 -0.37 +7 -0.51 +8 0.96 +9 0.09 + +> +5 + +> +10 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 4 anion +1 5 acceptor +1 6 donor +1 7 acceptor +5 1 10 13 15 19 rings +6 9 11 12 16 17 18 rings + +> +20 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0051738D00000001 + +> +44.2701 + +> +50.846 + +> +10 15 18260554424578304267 +10354089 29 18186238446758032356 +10366900 7 14549018771416790943 +10595046 47 18412260627884178939 +10688039 33 17167858647776741700 +11315181 36 18187364376640170159 +11646440 116 15213020440310248748 +117890 112 18410575080368111618 +12107183 9 17688587165290342186 +12236239 1 18413386549149755078 +125118 31 18040436555894767061 +12616971 3 15357704118932012879 +13167372 99 18410010996786346152 +13668630 136 10737278031388987744 +13685833 64 8214145153311241148 +13785724 45 17833545700925306994 +14251764 18 18411982473286102379 +14528608 73 18342457075379384494 +14933364 13 18410294718057020948 +15048467 5 18412262839433399857 +15348495 7 16515976963642153921 +15475509 35 15864895558061716064 +20281389 69 18260266322319628901 +21150785 3 16272205306332433437 +21315763 28 18410291398200405371 +220451 1 17240202136275648082 +221357 26 10952051143284385242 +23081809 10 18341604923576603918 +23402539 116 18334852839865969111 +23536379 177 18407759231105286291 +23559900 14 18272081747228131969 +29717793 49 17846222124994244190 +300161 21 18409164403098046823 +34797466 226 17632305604569197109 +351380 3 8142087550424993656 +3545911 37 18411982451362879527 +4073 2 18040722506137696898 +5104073 3 18186802491105487458 +542803 24 18335137600476771786 +59682541 52 17489043591337297308 +67856867 119 18262240056875515564 + +> +367.3 +19.21 +1.74 +0.64 +6.46 +0.04 +0 +8.06 +-1.62 +0.03 +0.04 +-0.26 +0 +-0.59 + +> +791.443 + +> +202.2 + +> +2 +5 +10 + +$$$$ +5323714 + -OEChem-09031415183D + + 23 24 0 0 0 0 0 0 0999 V2000 + -4.7705 -0.3915 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9326 -0.5348 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9324 1.7173 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3816 0.0425 0.0895 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.2080 -1.7833 0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6173 -0.0555 -0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4486 0.5920 -0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2612 -0.5426 0.1696 N 0 3 0 0 0 0 0 0 0 0 0 0 + -2.7733 -1.4550 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2768 -1.6026 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7704 0.5505 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9396 0.3472 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4182 -0.1684 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3961 1.6013 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0824 0.1819 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8061 1.5010 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3476 -2.0009 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3406 -1.8039 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7055 -1.6774 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5978 -2.4680 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4615 -1.2455 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8120 2.4886 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5259 2.2959 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 23 1 0 0 0 0 +M CHG 2 4 -1 8 1 +M END +> +5323714 + +> +0.6 + +> +1 +4 +6 +3 +2 +5 + +> +19 +1 -0.43 +10 0.28 +11 0.78 +12 0.05 +13 0.47 +14 -0.15 +15 0.22 +16 -0.15 +2 -0.28 +21 0.06 +22 0.15 +23 0.15 +3 -0.57 +4 -0.52 +5 -0.52 +6 -0.3 +7 -0.51 +8 0.96 +9 0.3 + +> +3.8 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 anion +1 5 acceptor +1 7 acceptor +5 1 6 9 10 11 rings +5 2 12 14 15 16 rings + +> +16 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00513BC200000001 + +> +34.9932 + +> +40.693 + +> +10465860 250 17632857525246848065 +10616163 171 18341333400303284591 +10680689 15 16732980934039578853 +11543360 7 8070025571019832221 +12107183 9 17907299849249873329 +12916754 54 18260547883322071789 +13167823 11 18411135861379217014 +13675066 3 17704069590489922460 +14252887 29 18202289083019502214 +15442244 35 18410294709235289613 +17834072 33 18409451427241108276 +1813 80 17458634371665663662 +18186145 218 17240758523249658177 +19050596 39 18342462573180142305 +19422 9 18409451422703307453 +200 152 18341891917928830419 +20279233 1 15769780169200333973 +20281475 54 18335137600714012420 +20645477 56 8286212647613069071 +20645477 70 18334294284101999854 +21267235 1 18410301332159171631 +221490 88 18116439339017362322 +22485316 2 18410008827896082534 +22646028 1 18410572911546855231 +2306618 200 17989215832906183865 +23402539 116 18341608209353023557 +23532345 12 18342740723425131793 +23559900 14 18340761654113916081 +42 15 18412263943113296996 +4214541 1 18411700980670801013 +4463277 17 18411420610049357196 +449060 50 10663824095921777111 +5104073 3 18412546539250714961 +559249 180 18337948996307092779 +573450 72 18342735213335337219 +633830 44 16877942750100337669 +77779 3 18410013260175861429 +9709674 26 18340777017307269111 +9981440 41 17327177053291166168 + +> +284.98 +11.01 +1.65 +0.64 +1.1 +0.01 +0.02 +2.61 +-1.08 +-0.24 +-0.02 +-0.11 +-0.03 +-0.83 + +> +609.912 + +> +159.4 + +> +2 +5 +10 + +$$$$ +5311507 + -OEChem-09031415183D + + 52 55 0 0 0 0 0 0 0999 V2000 + -0.2317 -4.0983 1.1618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4890 -0.8158 -1.4347 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6943 -0.4406 0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5904 0.8821 -0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4477 0.8601 -0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1539 0.6659 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4929 1.7105 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5458 0.0308 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8843 1.0742 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2648 1.4915 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7741 0.2524 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3048 0.5666 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4027 0.1380 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0626 1.1664 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1970 0.4402 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1172 -1.0338 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5048 1.1448 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1211 -1.6923 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6062 0.6395 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0909 -1.8003 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6886 2.2782 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0608 -3.0828 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8467 1.2909 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0440 -3.1840 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9286 2.9149 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0249 -3.8239 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0051 2.4248 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2085 1.6070 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5568 -0.0402 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0944 1.8098 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5765 2.7227 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4665 -0.9842 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8940 -0.0563 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5338 1.7472 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8225 0.1283 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3146 2.4719 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8733 1.6614 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7377 -0.7349 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4324 0.8682 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6376 0.4320 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3487 -0.3634 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5176 1.1207 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8536 -0.5121 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0999 2.2502 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5823 -1.3257 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3833 -1.3770 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8739 2.6779 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8216 -3.6060 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7051 0.9208 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0530 3.7914 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0003 -4.9004 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9699 2.9204 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 13 43 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 44 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 20 46 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 48 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 27 52 1 0 0 0 0 +M END +> +5311507 + +> +0.8 + +> +2 +29 +64 +61 +66 +54 +59 +37 +17 +56 +45 +14 +30 +65 +53 +25 +27 +32 +57 +1 +7 +10 +60 +38 +3 +24 +43 +18 +58 +39 +52 +15 +20 +41 +28 +16 +40 +26 +63 +35 +4 +51 +55 +33 +11 +44 +12 +47 +34 +36 +42 +9 +19 +48 +21 +49 +22 +46 +6 +5 +23 +50 +62 +8 +31 +13 + +> +36 +1 -0.18 +10 0.27 +11 0.27 +12 0.14 +13 0.28 +14 -0.29 +15 -0.06 +16 0.03 +17 0.03 +18 0.1 +19 0.1 +2 -0.2 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.18 +25 -0.15 +26 -0.15 +27 -0.15 +3 -0.68 +4 -0.81 +44 0.15 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +50 0.15 +51 0.15 +52 0.15 +6 0.27 +7 0.27 +8 0.27 +9 0.27 + +> +6.4 + +> +8 +1 3 acceptor +1 3 donor +1 4 cation +1 5 cation +6 16 18 20 22 24 26 rings +6 17 19 21 23 25 27 rings +6 2 15 16 17 18 19 rings +6 4 5 6 7 8 9 rings + +> +27 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00510C1300000002 + +> +80.9513 + +> +40.627 + +> +10074138 170 17901359493558702906 +10165383 225 18409453622507739740 +10316853 100 18334020518143095166 +10319688 140 18270964518422981655 +10411042 1 17909554952843949046 +10835480 77 18335411323882123605 +11181472 205 17701546113575736849 +11421498 54 17346602928566983320 +12236239 1 17346881161170887169 +12596602 18 17988931059478849369 +12597179 24 18410290354708079434 +12730499 353 18410292501943580044 +13034934 17 18262246623959353250 +13533116 47 18202000993719023441 +1361 2 18408888451396381953 +13617811 41 18113627789576190685 +13955234 65 18342167831033792730 +14068700 686 18188485775147467781 +14461889 52 18113622309033857707 +14617045 38 18408328774556427159 +15183329 4 11743850161756644477 +15537594 2 18202275897411634839 +18608769 82 18335986467210397907 +19319366 153 18272362075358884222 +19427546 62 18339360889575505632 +1979834 28 18333450958367316284 +21033648 29 18125991900946877920 +21033650 10 16010725892964880533 +21049683 118 18124286532752566192 +21197605 99 18339081596363488803 +21344244 181 17917162610739457374 +21360443 126 18188777269865829798 +21521721 280 18342458191939467624 +21623969 137 18334577936690166809 +22149856 69 18261690186084012569 +22224240 67 18338232769027996985 +22956985 138 17389084669552322314 +23516275 137 17345217587109200471 +23559900 14 17830717777980663491 +239999 70 18272368616525562734 +3178227 256 18413103949360760728 +335352 9 18341900693512263668 +4073 2 18411141376871365515 +4093350 32 17274830133678512599 +4340502 62 18410290328705965708 +437795 51 18413395344968197943 +484989 97 18336842930876266846 +5104073 3 18189892024844515409 +54076057 127 18060425719846679511 +5758199 1 18342739658431732097 +59520757 100 17896325881613566843 +6669772 16 18341609322498743654 +70251023 43 17416139295788598182 +7399639 24 18114732746816198941 +9777508 108 18123743425400345410 + +> +545.54 +17.63 +4.14 +1.27 +35.65 +4.9 +-0.2 +-9.92 +1.49 +-5.83 +0.91 +0.39 +-0.12 +2.69 + +> +1143.535 + +> +309.5 + +> +2 +5 +10 + +$$$$ +5311047 + -OEChem-09031415183D + + 61 63 0 1 0 0 0 0 0999 V2000 + -6.9819 3.1523 0.8579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6257 2.8159 -1.1129 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6969 -2.2485 -2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8209 -1.0027 1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6697 1.8063 -1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6521 -1.6016 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5358 -0.8943 0.5446 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7439 0.0300 -0.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6181 0.3277 1.7947 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4421 0.0751 -1.4065 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1972 -1.3169 -1.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4956 1.0186 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6175 -1.8344 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9256 0.4334 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9678 -1.4170 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9833 -2.5386 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 0.9135 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2276 -2.0464 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7612 -2.0749 -3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0268 0.7531 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4200 -0.4966 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8275 1.8720 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5195 -0.0508 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6140 -0.6273 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0214 1.7411 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4147 0.4915 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1588 -0.3888 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5917 1.2552 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1325 -2.8367 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8698 0.5800 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3030 2.2237 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9418 1.8862 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5836 0.4799 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1103 -1.2538 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0173 1.9920 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3903 1.2024 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2662 -2.0352 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0915 -2.8092 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0638 0.3882 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6525 1.1235 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4346 -0.6240 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1158 -1.7788 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8789 -0.6260 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2770 -2.8907 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5592 -3.4037 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9439 -2.8725 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9497 -1.7269 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2372 -1.1275 -3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3768 -2.8813 -3.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2325 -2.1444 -3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5219 2.8494 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9716 -1.5719 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1524 -1.3996 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0949 1.5237 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2095 1.1290 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8879 -0.5852 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3973 -3.6043 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0794 -3.1335 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1884 -2.8160 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3731 0.3166 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3592 3.2406 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 55 1 0 0 0 0 + 9 56 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 24 2 0 0 0 0 + 22 25 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 27 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 30 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 31 2 0 0 0 0 + 28 54 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 60 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 61 1 0 0 0 0 +M END +> +5311047 + +> +1.2 + +> +7 +41 +79 +21 +24 +107 +71 +45 +40 +110 +17 +16 +126 +96 +85 +46 +120 +100 +61 +123 +102 +81 +18 +101 +84 +47 +26 +39 +42 +11 +56 +91 +29 +20 +34 +105 +98 +115 +28 +95 +31 +82 +70 +12 +49 +2 +77 +124 +58 +83 +118 +93 +55 +94 +69 +125 +75 +23 +5 +72 +106 +90 +108 +54 +122 +38 +33 +104 +117 +52 +76 +113 +62 +67 +14 +4 +32 +103 +9 +68 +37 +86 +10 +119 +92 +111 +63 +73 +80 +53 +78 +30 +97 +99 +64 +59 +6 +51 +87 +109 +8 +35 +88 +44 +27 +43 +25 +15 +22 +89 +3 +36 +114 +13 +127 +112 +50 +48 +19 +66 +116 +1 +121 +57 +74 +65 +60 + +> +39 +1 -0.18 +10 0.3 +11 0.28 +13 0.27 +14 0.27 +15 0.27 +17 0.54 +18 0.28 +19 0.28 +2 -0.19 +20 0.09 +21 0.08 +22 -0.15 +23 0.08 +24 -0.15 +25 0.18 +26 0.1 +27 -0.15 +28 -0.15 +29 0.28 +3 -0.56 +30 -0.15 +31 -0.15 +32 0.19 +4 -0.36 +43 0.37 +5 -0.57 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.4 +56 0.4 +6 -0.36 +60 0.15 +61 0.15 +7 -0.81 +8 -0.73 +9 -0.9 + +> +11.2 + +> +11 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +1 8 donor +1 9 cation +1 9 donor +6 20 21 22 24 25 26 rings +6 23 27 28 30 31 32 rings +6 7 10 11 12 13 14 rings + +> +32 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00510A4700000007 + +> +100.6286 + +> +55.822 + +> +10 15 18411422804439983489 +10794284 68 18120666987075735990 +10838868 160 18189894400325563064 +10906281 52 18059296436138577833 +11991303 11 17060333063078155207 +12166972 35 9151167675527322502 +12633257 1 18411697656883124259 +13533116 47 8718539546044604566 +13782708 43 7853274463528792081 +13914758 101 11455895758311591307 +14840074 17 18343579629433266168 +14849402 71 18115031929970035620 +14856354 85 18113615737254534982 +14931854 50 11959435749359260817 +14951699 99 18411420592204713475 +15188451 53 7997980068227335588 +15461852 350 17846208961447139077 +15475509 8 16200434667554605736 +15685185 35 17825679009124971564 +16110190 28 18260829268067500459 +16990366 60 11819579046626532505 +17349148 13 8285919163654610578 +19377110 9 17385725785597642550 +21458453 9 17676496072248743152 +3459 83 12103847881971624986 +38570 142 15913609450104401631 +397830 11 17749105547971921029 +4058900 60 17631740357204190459 +4093350 32 18272938180960663070 +42767 39 9007061240631765376 +4340502 62 17748828488675375570 +437795 51 18333734632778446880 +44317340 157 18412542116278340202 +5104073 3 17605260784169973512 +531348 171 9799690407367653097 +550186 72 17967805068157949404 +57527293 21 18338226068858325639 +59682541 52 13326855513513238444 +59755656 215 14045742599410005224 +59755656 520 15769771386382922455 +6328613 192 18409728465073276291 +9689198 14 18343871021673800408 + +> +614.72 +21.72 +3.13 +2.11 +7.44 +0.12 +-1.18 +16.82 +7.22 +-0.22 +-0.18 +0.23 +-1.18 +-1.79 + +> +1283.683 + +> +350.2 + +> +2 +5 +10 + +$$$$ +5281881 + -OEChem-09031415183D + + 55 58 0 0 0 0 0 0 0999 V2000 + 4.5276 -0.2634 -1.5930 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0014 -4.9398 0.1200 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1166 -3.6961 1.8929 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2884 -3.1891 0.1326 F 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6548 -0.0080 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5333 1.4200 -0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3915 1.3802 -0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1018 1.0582 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4250 2.3460 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5006 0.4534 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8232 1.7399 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2011 2.0002 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7245 0.8015 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2531 0.9850 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3570 0.5368 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1209 1.5561 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2470 0.8183 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1508 -0.6237 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5624 1.4939 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1486 -1.2049 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6594 1.0618 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1154 -1.4400 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7575 2.5243 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0531 -2.7938 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0729 -2.5651 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9069 1.6865 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0279 -3.3543 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0045 3.1346 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0767 2.7196 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0621 -3.6382 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1469 1.9290 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5138 0.2831 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0235 2.5567 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4981 3.3044 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4318 -0.5085 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8518 0.2523 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4639 2.4815 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7710 0.8633 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2409 2.9182 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8058 2.2806 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6981 -0.1247 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3747 1.4925 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5892 0.7365 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3063 0.1267 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4618 1.4604 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8166 -0.1936 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1701 2.6223 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4077 -1.0970 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9464 2.8617 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5520 -0.8442 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8286 -3.0272 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7621 1.3731 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9959 -4.4052 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1377 3.9315 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0469 3.1947 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 50 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 47 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 24 2 0 0 0 0 + 22 48 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 51 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 54 1 0 0 0 0 + 29 55 1 0 0 0 0 +M END +> +5281881 + +> +1 + +> +2 +10 +17 +21 +13 +22 +6 +12 +23 +18 +7 +9 +19 +3 +20 +16 +4 +15 +5 +14 +8 +1 +11 + +> +39 +1 -0.2 +10 0.27 +11 0.27 +12 0.27 +13 0.27 +14 0.14 +15 0.28 +16 -0.29 +17 -0.06 +18 0.03 +19 0.03 +2 -0.34 +20 0.1 +21 0.1 +22 -0.15 +23 -0.15 +24 -0.14 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.34 +30 1.16 +4 -0.34 +47 0.15 +48 0.15 +49 0.15 +5 -0.68 +50 0.4 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +6 -0.81 +7 -0.81 +8 0.27 +9 0.27 + +> +7.4 + +> +8 +1 5 acceptor +1 5 donor +1 6 cation +1 7 cation +6 1 17 18 19 20 21 rings +6 18 20 22 24 25 27 rings +6 19 21 23 26 28 29 rings +6 6 7 8 9 10 11 rings + +> +30 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0050985900000002 + +> +83.0363 + +> +40.627 + +> +10074138 170 17974823354331382776 +10165383 225 18410860988759361788 +10169797 241 18261962821437974435 +10316853 100 18335990838737811117 +1100329 8 18338508635484560682 +11991303 11 18187929538427824694 +12596602 18 17918000452032798073 +12597179 24 18341326782116571816 +12645989 146 8286204950636497409 +12730499 353 18412263921997585468 +13402501 40 18334021583975382299 +13533116 47 18131632245246775337 +13540713 4 17985552397976251712 +1361 2 18409451388633894713 +13617811 41 18187375332975740165 +13692114 37 18268705198120716271 +14068700 686 18261669260476176853 +16114785 44 17554591165673329972 +18608769 82 18410014381795386843 +19319366 153 18342730793471306502 +19427546 62 18339641252008194924 +20775438 99 18201146698691185414 +21049683 118 18193813016473659232 +21197605 99 18340488962783539287 +21344244 181 17988657250476034758 +21360443 126 18262804089170731628 +21521721 280 18342178881795007713 +22149856 69 18263098656247698785 +22224240 67 18411416254562375849 +22956985 138 17534890893505372450 +23516275 137 17131014034546814871 +23559900 14 17831564389160191725 +239999 70 18200309896979181094 +4073 2 18335706001788521513 +4093350 32 17060346201398852901 +4340502 62 18411698794395492436 +437795 51 18343026592290543069 +469060 322 17676754479277821711 +484989 97 18336562525082610510 +59520757 100 18042129919560028139 +6669772 16 18413668002857318894 +7399639 24 18187918431352779837 +86090 222 18336274474199129089 +9658208 31 18337677511661371380 +9777508 108 18124306362410894432 + +> +583.58 +16.56 +5.02 +1.33 +31.1 +6.61 +-0.09 +-13.89 +1.27 +-4.31 +1.09 +-0.11 +-0.09 +3.05 + +> +1238.776 + +> +329.4 + +> +2 +5 +10 + +$$$$ +5280954 + -OEChem-09031415183D + + 88 93 0 1 0 0 0 0 0999 V2000 + -0.4489 3.1449 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8332 0.6904 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6931 3.1730 -0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8871 3.8823 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6672 -0.1586 -2.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5167 0.1074 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7264 -1.9952 -0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2612 1.1666 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2412 -0.4744 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5917 -2.1129 0.3369 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6731 -0.0643 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4198 0.6670 -0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6652 -0.4941 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6362 0.3500 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6806 1.9978 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2912 -1.0205 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3945 -1.8223 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1960 -0.5561 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2048 1.9598 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5257 0.7690 -1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7693 -1.0659 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2834 -3.4116 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4564 -2.1777 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7512 -3.4504 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4028 3.1295 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8312 -1.8296 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9395 -0.4993 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6463 3.3855 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9987 -2.5125 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8045 0.2071 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1627 0.1794 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2278 -1.8444 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3061 -0.5191 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5001 4.2109 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0766 0.2018 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1973 -0.2325 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5338 1.4629 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5182 -0.2956 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7740 0.4720 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5131 -1.1231 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7636 -1.1830 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0245 0.4122 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0191 -0.4153 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7770 -3.3342 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9661 0.5726 3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.2289 0.4504 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4118 0.7298 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6720 -0.3176 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2313 1.1392 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6720 0.3599 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7141 2.2262 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1717 -1.2299 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3504 -1.7896 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8108 -2.6325 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3209 -1.3537 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1073 -0.8375 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1393 1.9151 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5988 0.9579 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7142 -4.2171 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2662 -3.6444 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2678 -4.2990 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7733 -3.6037 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4565 0.8600 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5059 2.9952 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6318 3.0146 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7825 4.4708 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9532 -3.5460 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1597 1.2082 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1277 -2.3727 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0822 5.1920 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5765 4.0819 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5011 4.1368 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0383 0.5383 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1703 -0.5831 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9599 2.1127 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2119 1.5517 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5739 1.8029 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0321 1.1438 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3242 -1.7264 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8438 -3.8600 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9633 -3.3443 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5996 -3.8510 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5659 -0.3304 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9005 0.3324 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2152 1.2928 4.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1442 0.2789 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4471 0.2960 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8983 1.4800 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 25 2 0 0 0 0 + 5 30 2 0 0 0 0 + 6 33 1 0 0 0 0 + 6 37 1 0 0 0 0 + 7 41 1 0 0 0 0 + 7 44 1 0 0 0 0 + 8 42 1 0 0 0 0 + 8 45 1 0 0 0 0 + 9 43 1 0 0 0 0 + 9 46 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 63 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 47 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 48 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 49 1 0 0 0 0 + 14 50 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 51 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 52 1 0 0 0 0 + 17 53 1 0 0 0 0 + 17 54 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 55 1 0 0 0 0 + 18 56 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 57 1 0 0 0 0 + 20 58 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 59 1 0 0 0 0 + 22 60 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 29 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 64 1 0 0 0 0 + 28 65 1 0 0 0 0 + 28 66 1 0 0 0 0 + 29 32 2 0 0 0 0 + 29 67 1 0 0 0 0 + 30 35 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 68 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 69 1 0 0 0 0 + 34 70 1 0 0 0 0 + 34 71 1 0 0 0 0 + 34 72 1 0 0 0 0 + 35 36 2 0 0 0 0 + 35 73 1 0 0 0 0 + 36 38 1 0 0 0 0 + 36 74 1 0 0 0 0 + 37 75 1 0 0 0 0 + 37 76 1 0 0 0 0 + 37 77 1 0 0 0 0 + 38 39 2 0 0 0 0 + 38 40 1 0 0 0 0 + 39 42 1 0 0 0 0 + 39 78 1 0 0 0 0 + 40 41 2 0 0 0 0 + 40 79 1 0 0 0 0 + 41 43 1 0 0 0 0 + 42 43 2 0 0 0 0 + 44 80 1 0 0 0 0 + 44 81 1 0 0 0 0 + 44 82 1 0 0 0 0 + 45 83 1 0 0 0 0 + 45 84 1 0 0 0 0 + 45 85 1 0 0 0 0 + 46 86 1 0 0 0 0 + 46 87 1 0 0 0 0 + 46 88 1 0 0 0 0 +M END +> +5280954 + +> +1.2 + +> +1 +13 +39 +28 +23 +18 +34 +32 +36 +16 +31 +29 +2 +24 +38 +8 +30 +26 +20 +4 +35 +37 +19 +25 +21 +11 +7 +14 +6 +10 +12 +3 +15 +33 +22 +9 +5 +17 +27 + +> +49 +1 -0.56 +10 -0.81 +11 0.03 +15 0.06 +16 0.45 +17 0.27 +19 0.28 +2 -0.43 +20 0.28 +21 -0.33 +22 0.27 +23 -0.18 +24 0.18 +25 0.66 +27 -0.15 +28 0.28 +29 -0.15 +3 -0.43 +30 0.71 +31 -0.15 +32 -0.15 +33 0.08 +34 0.28 +35 -0.14 +36 -0.18 +37 0.28 +38 0.03 +39 -0.15 +4 -0.57 +40 -0.15 +41 0.08 +42 0.08 +43 0.08 +44 0.28 +45 0.28 +46 0.28 +5 -0.57 +6 -0.36 +63 0.27 +67 0.15 +68 0.15 +69 0.15 +7 -0.36 +73 0.15 +74 0.15 +78 0.15 +79 0.15 +8 -0.36 +9 -0.36 + +> +12.6 + +> +16 +1 1 acceptor +1 10 cation +1 11 cation +1 11 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +5 11 21 23 26 27 rings +6 10 12 13 14 16 17 rings +6 10 16 21 22 23 24 rings +6 12 13 15 18 19 20 rings +6 26 27 29 31 32 33 rings +6 38 39 40 41 42 43 rings + +> +46 + +> +6 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +005094BA00000001 + +> +165.0461 + +> +81.519 + +> +10076449 9 17748826297819859965 +10190108 129 18412819175696270286 +11411753 29 17530959186032630669 +11456790 92 17346597495754990259 +11672396 167 18338794629199695495 +12013929 94 18410008853381394150 +12522641 24 18130503128320056536 +13782708 43 17894909621370339223 +15328684 2 17846511335618629073 +15392192 104 17418089914488171630 +15840311 113 17846776339274323048 +16067689 302 18411416212155547908 +16728433 110 17894910745902730164 +20105231 36 18340768157422876894 +20156587 128 11530754904542182383 +21049683 271 18186798068117639972 +21772524 286 16916233148254391513 +25269216 80 15936405616272514957 +3178227 256 18409445891186337398 +3552219 110 17917990547790760400 +44426699 60 17385732430703438508 +4461854 278 18202561782729980510 +54039377 194 18334856100072941309 +57303763 39 18200873005957863862 +58083652 198 18340475734869648709 +6691757 9 16415185786040293407 +9962374 69 18334286609106309479 + +> +883.87 +39.75 +3.99 +1.65 +48.68 +2.2 +-0.83 +-18.2 +-15.35 +-5.09 +0.43 +4.18 +0.24 +-2.04 + +> +1913.966 + +> +480.1 + +> +2 +5 +10 + +$$$$ +3037981 + -OEChem-09031415183D + + 91 92 0 1 0 0 0 0 0999 V2000 + -4.2362 4.7509 2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7624 2.8133 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3399 0.0865 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5045 -0.4601 -2.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8693 3.2419 0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2194 -3.7400 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7231 -2.8762 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0771 -1.4144 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8384 -5.4144 1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9990 -3.0143 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9296 2.1014 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7572 0.3349 -0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3816 1.8045 -1.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9489 4.2228 0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2665 2.0403 -1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2028 2.3379 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2096 -0.7192 -1.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4085 3.0755 -0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9927 -2.7349 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3882 -3.3003 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1080 -1.1538 2.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7148 -3.4075 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2240 -5.1441 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5639 2.5481 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6301 1.7804 -0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5195 4.0531 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6117 4.7661 0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1686 2.1855 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0072 2.9585 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9859 1.3819 -1.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9992 2.2349 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 2.4317 -0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6528 -0.3633 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0036 3.4935 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2213 0.0012 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1346 1.7316 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6051 2.9237 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4781 -2.1283 -1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.1740 0.6109 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9753 -1.8024 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1604 -3.7419 -0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5286 -2.8443 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1007 -0.1005 2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9280 -2.4734 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6256 -2.4878 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2715 -2.1314 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3551 -4.6779 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0557 -3.7808 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2953 2.3814 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9123 1.9950 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 4.2402 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5453 4.4762 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6145 5.8188 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0892 1.1124 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9992 -0.1782 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6107 1.2272 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2252 2.2087 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0544 3.2822 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7924 1.2463 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9571 1.6751 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9276 1.8843 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0241 4.0056 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1580 4.2615 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3003 2.4767 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1469 1.2949 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9955 5.0994 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2332 -2.3603 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0783 2.8483 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2472 1.3534 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1816 1.0251 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0266 -0.1195 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6991 -0.2754 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4060 -4.2599 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1365 2.3682 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3827 3.5628 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2635 0.6149 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1088 -0.5439 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1555 -2.4997 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6013 -1.7443 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2918 -3.6932 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3442 -3.2120 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0329 -1.3782 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1639 -5.3905 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5764 -4.1308 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0374 -0.7470 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0811 -1.5865 3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6569 -4.3983 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0420 -4.1487 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6914 -6.0071 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1461 -5.5663 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4359 -5.7634 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 1 66 1 0 0 0 0 + 2 28 2 0 0 0 0 + 3 33 2 0 0 0 0 + 4 35 2 0 0 0 0 + 5 37 2 0 0 0 0 + 6 44 1 0 0 0 0 + 6 87 1 0 0 0 0 + 7 42 2 0 0 0 0 + 8 45 2 0 0 0 0 + 9 47 1 0 0 0 0 + 9 89 1 0 0 0 0 + 10 48 2 0 0 0 0 + 11 24 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 54 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 55 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 59 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 29 2 0 0 0 0 + 15 30 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 61 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 68 1 0 0 0 0 + 16 69 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 72 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 74 1 0 0 0 0 + 18 75 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 80 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 81 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 85 1 0 0 0 0 + 21 86 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 88 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 90 1 0 0 0 0 + 23 91 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 35 1 0 0 0 0 + 30 56 1 0 0 0 0 + 31 57 1 0 0 0 0 + 31 58 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 36 1 0 0 0 0 + 32 60 1 0 0 0 0 + 33 40 1 0 0 0 0 + 34 37 1 0 0 0 0 + 34 62 1 0 0 0 0 + 34 63 1 0 0 0 0 + 36 39 1 0 0 0 0 + 36 64 1 0 0 0 0 + 36 65 1 0 0 0 0 + 38 42 1 0 0 0 0 + 38 44 1 0 0 0 0 + 38 67 1 0 0 0 0 + 39 43 1 0 0 0 0 + 39 70 1 0 0 0 0 + 39 71 1 0 0 0 0 + 40 46 2 0 0 0 0 + 41 45 1 0 0 0 0 + 41 47 1 0 0 0 0 + 41 73 1 0 0 0 0 + 43 76 1 0 0 0 0 + 43 77 1 0 0 0 0 + 44 78 1 0 0 0 0 + 44 79 1 0 0 0 0 + 46 82 1 0 0 0 0 + 47 83 1 0 0 0 0 + 47 84 1 0 0 0 0 +M END +> +3037981 + +> +1.4 + +> +1 +2 +5 +13 +9 +10 +15 +4 +14 +7 +11 +12 +3 +6 +8 + +> +65 +1 -0.68 +10 -0.57 +11 -0.82 +12 -0.73 +13 -0.73 +14 -0.7 +15 -0.73 +16 -0.85 +17 -0.73 +18 -0.99 +19 -0.54 +2 -0.57 +20 -0.73 +21 -0.99 +22 -0.54 +23 -0.8 +24 0.37 +25 0.36 +27 0.53 +28 0.57 +29 0.55 +3 -0.57 +30 0.36 +31 0.3 +32 0.27 +33 0.62 +34 0.06 +35 0.57 +37 0.57 +38 0.36 +4 -0.57 +40 0.12 +41 0.36 +42 0.57 +43 0.27 +44 0.28 +45 0.57 +46 -0.04 +47 0.28 +48 0.69 +5 -0.57 +54 0.4 +55 0.37 +59 0.37 +6 -0.68 +61 0.37 +66 0.4 +68 0.4 +69 0.4 +7 -0.57 +72 0.37 +74 0.36 +75 0.36 +8 -0.57 +80 0.37 +81 0.37 +82 0.15 +85 0.36 +86 0.36 +87 0.4 +88 0.37 +89 0.4 +9 -0.68 +90 0.37 +91 0.37 + +> +14.8 + +> +29 +1 1 acceptor +1 1 donor +1 10 acceptor +1 11 donor +1 12 donor +1 13 donor +1 15 donor +1 16 donor +1 17 donor +1 18 cation +1 18 donor +1 19 donor +1 2 acceptor +1 20 donor +1 21 cation +1 21 donor +1 22 donor +1 23 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 acceptor +1 9 acceptor +1 9 donor +4 11 14 16 29 cation +6 11 14 24 26 27 29 rings + +> +48 + +> +7 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +768 + +> +002E5B1D00000001 + +> +104.3511 + +> +147.339 + +> +10050765 1 18410860949186160567 +10439779 11 18121218684124696295 +12422481 6 18336537288476472378 +1361 2 17831309294415795607 +14017579 51 18409442574950177155 +14040222 383 18409455748094148484 +14725015 67 18125159591665579425 +16112460 7 18268995289298156016 +22311459 1 18049732002983117501 +653340 110 18338805610227791109 + +> +864.37 +18.73 +8.54 +1.75 +9.2 +3.23 +-0.35 +-6.48 +-8.9 +-10.3 +-1.36 +3.41 +-0.03 +0.42 + +> +1762.271 + +> +489.1 + +> +2 +5 +10 + +$$$$ +2761171 + -OEChem-09031415183D + + 21 21 0 0 0 0 0 0 0999 V2000 + 2.5685 -2.0692 -0.3566 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6344 1.3058 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2912 0.3920 0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6654 -0.7939 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4446 0.0008 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2054 -0.6187 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9111 0.1505 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2863 -1.4354 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7562 1.4966 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5260 2.0216 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2351 -0.4500 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4309 -1.5682 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4073 -0.1377 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1362 -1.6680 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5690 -0.6770 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1854 -1.9958 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5865 -2.1278 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5848 2.1405 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7015 3.0645 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1761 1.3631 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2423 0.0379 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 +M END +> +2761171 + +> +0.4 + +> +1 +10 +16 +24 +14 +21 +11 +7 +18 +19 +4 +6 +13 +22 +17 +9 +5 +20 +8 +2 +23 +15 +3 +12 + +> +15 +1 -0.38 +10 0.16 +11 0.35 +14 0.15 +18 0.15 +19 0.15 +2 -0.62 +20 0.37 +21 0.37 +3 -0.8 +4 0.14 +5 0.17 +6 -0.15 +7 0.09 +9 -0.15 + +> +2 + +> +4 +1 1 acceptor +1 2 acceptor +1 8 hydrophobe +6 2 5 6 7 9 10 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +002A21D300000001 + +> +28.9017 + +> +20.297 + +> +10857977 72 18409721872493824632 +11206711 2 18113900442235965517 +11769659 78 18272086080480919975 +12716758 59 18046909277461754984 +12932764 1 18201727214959904978 +14128692 85 18340492265259325249 +15477762 27 18267019638580343751 +16945 1 18337120080086881928 +19973954 147 18266743485189224128 +20201158 50 18261672674600078107 +20645477 70 18119523487004681247 +20711985 344 17897441701025663753 +20871998 184 18271526386149359759 +20871998 22 18410865360181013259 +21501502 16 18338240336886693538 +23552423 10 18042415642369566150 +23559900 14 17619627978842859542 +2748010 2 18337390422661303278 +81228 2 18188211987813913913 + +> +220.26 +4.8 +2.11 +0.74 +0.03 +0.16 +-0.02 +-2.74 +-0.11 +0.1 +-0.39 +-0.16 +-0.1 +0.07 + +> +440.978 + +> +132.7 + +> +2 +5 +10 + +$$$$ +2733526 + -OEChem-09031415183D + + 57 59 0 0 0 0 0 0 0999 V2000 + 3.4149 1.5128 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6414 0.4006 0.5872 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9845 0.1903 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3785 -1.1237 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5839 0.5343 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8113 -1.5727 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0280 1.2652 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4164 -2.2520 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0588 0.6500 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2350 0.7474 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1376 -1.7114 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0945 1.1901 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2849 0.9788 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5789 1.0766 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6282 1.6837 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3337 1.7803 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8394 -2.7135 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1283 -2.8047 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6728 0.8210 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3177 1.0919 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5980 2.6831 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3038 2.7795 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0647 -3.7736 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2242 -3.8649 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9360 3.2309 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3721 -4.3493 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9381 0.1247 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7756 1.4246 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9973 -2.5323 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5259 -0.8803 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6825 0.4864 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1596 0.6667 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5704 -2.5270 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2004 -1.9437 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9281 -0.7965 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6902 1.0672 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1732 1.2634 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3726 1.2617 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8431 1.4399 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0119 1.7146 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5519 0.0354 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0647 -2.2700 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5881 -2.4357 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3590 1.9033 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9821 0.1678 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0906 3.0344 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5659 3.2070 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5307 -4.1496 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0153 -4.3129 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6911 4.0091 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0764 -5.1743 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8443 -0.6602 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3685 1.0139 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6495 -0.2467 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6159 1.1867 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9567 2.4225 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9020 1.4573 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 15 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 22 2 0 0 0 0 + 16 39 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 24 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 26 2 0 0 0 0 + 23 48 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 27 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 +M END +> +2733526 + +> +1 + +> +3 +1 +8 +9 +5 +6 +7 +4 +2 + +> +41 +1 -0.36 +10 -0.15 +12 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.27 +2 -0.81 +20 0.28 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 0.27 +28 0.27 +3 -0.06 +31 0.15 +32 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.17 +42 0.15 +43 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.03 +50 0.15 +51 0.15 +6 0.14 +7 0.03 +8 0.03 +9 -0.15 + +> +8 + +> +6 +1 1 acceptor +1 11 hydrophobe +1 2 cation +6 5 9 10 12 13 14 rings +6 7 15 16 21 22 25 rings +6 8 17 18 23 24 26 rings + +> +28 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0029B5D600000003 + +> +102.977 + +> +30.446 + +> +10319688 77 16907757335148670678 +11049842 53 18118153336269717964 +11524674 6 18342451535241039446 +12422481 6 17823130134405817666 +12597179 24 18271810086272583926 +12788726 201 18048609406001161991 +13140716 1 18264217924059891067 +13149001 5 17758981237782018283 +133893 2 17972580118782731631 +14659021 117 17838599408563893794 +14856354 85 16805611382183600632 +14955137 171 16757782330433895473 +15021287 119 17240484732418372700 +15042514 8 18048603917191849683 +15230672 131 18335419007900284658 +15439362 3 17975973168474041757 +15537594 2 17458337525707940552 +15927050 60 18341610369848680935 +167882 2 18121776132546531103 +20554085 129 18057585617003857913 +20771845 165 17899128326225186317 +21033648 29 18272641376987594048 +23522609 53 17459775699765823756 +23559900 14 18123746728293928240 +23728640 28 18266181819078051258 +283562 15 18338801234262693163 +3383291 50 18265897037203740090 +3411729 13 18119529838949523745 +38695281 34 18337107865548071338 +4015057 19 16702014335826306544 +4017518 198 18342455912076952302 +4073 2 18341608270658874528 +4144715 1 18196370536692810832 +469060 322 15687829427239106840 +5265222 85 18266472078053445908 +5385378 56 18194691362881927545 +559249 180 18407757041357663360 +58260988 114 16660934394751696970 +7226269 152 18131071519933757728 +9981440 41 18412268303101442137 + +> +565.38 +13.46 +4.92 +1.53 +31.5 +5.68 +0.02 +-12.55 +-3.82 +-4.83 +0.05 +-0.35 +0.02 +0.66 + +> +1207.408 + +> +315.7 + +> +2 +5 +10 + +$$$$ +2724387 + -OEChem-09031415183D + + 33 35 0 1 0 0 0 0 0999 V2000 + -4.4291 -2.2287 0.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2263 -0.4215 -0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2604 2.1498 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4292 2.2948 -0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1789 -2.3921 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0136 -0.3858 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7527 1.2611 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2854 -2.1603 0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9781 0.4092 -0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5682 2.6765 -0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2248 0.3998 -0.3524 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8595 0.9394 0.9202 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3030 1.1087 0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5170 -0.1026 -0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0229 -1.3234 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2727 0.0354 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0449 -1.7306 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0630 -1.0480 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5028 -0.8791 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1389 1.3975 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9599 1.1976 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7889 0.2138 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0010 1.1856 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1844 0.1173 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3205 -1.6493 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9925 -1.1246 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3713 2.8007 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8413 -2.3441 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3534 2.3480 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1639 2.0646 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3119 -2.5565 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9133 3.4268 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5556 2.9079 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 17 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 2 0 0 0 0 + 10 20 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +> +2724387 + +> +0.6 + +> +3 +7 +13 +9 +16 +2 +6 +15 +1 +11 +5 +4 +14 +8 +10 +12 + +> +27 +1 -0.38 +10 -0.85 +11 0.54 +12 0.28 +13 0.28 +14 0.28 +15 0.28 +16 -0.07 +17 0.04 +18 0.14 +19 0.68 +2 -0.56 +20 0.55 +27 0.4 +28 0.15 +29 0.4 +3 -0.68 +30 0.4 +31 0.4 +32 0.4 +33 0.4 +4 -0.68 +5 -0.68 +6 0.05 +7 -0.53 +8 -0.57 +9 -0.66 + +> +3 + +> +15 +1 1 acceptor +1 10 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 7 donor +3 6 8 17 cation +4 7 9 10 20 cation +5 2 11 12 13 14 rings +5 6 8 16 17 18 rings +6 7 9 16 18 19 20 rings + +> +20 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0029922300000003 + +> +56.8499 + +> +76.306 + +> +10366900 7 18124877021318785736 +10498660 4 18260258677256873149 +10608611 8 18412260674675112528 +10646746 165 18409446972864020148 +1100329 8 16539330212727228016 +11405975 8 18340489980336743561 +12403259 226 18412541050530260817 +12403259 415 18412826888919703921 +12403260 363 18411408510430061199 +12507560 40 18411978087765784080 +13134695 92 17417799601011525544 +13140716 1 18341615871485099977 +13464514 151 17981887441377157701 +13675066 3 18272642433638692994 +14866123 147 16830664540623012914 +15196674 1 18410012143310141699 +15219456 202 18343300396339358436 +15442244 35 18410011005560637112 +17492 89 18409167735634621922 +17804303 29 18409452466195958414 +18186145 218 18273224070678191016 +19049666 15 18412823611927975696 +19591789 44 18409729556169646707 +200 152 17561358483374286447 +20510252 161 18339081592146941521 +20645477 70 17988654016560468838 +21065198 57 18410011009438782167 +21065199 12 18411133671151319240 +221490 88 18411142441548617898 +22182937 141 18270970038220555697 +23402539 116 18268142240379688055 +23559900 14 18342173311712612606 +3004659 81 18043257834708768334 +3286 77 18412542128145241022 +335352 9 18194119620686813732 +350125 39 18408891711292442251 +4214541 1 18408886217654613900 +495365 180 17560221596962199816 +5104073 3 18411138043275072483 +59755656 215 18262516984157008399 +69090 78 18201435943189536423 +77779 3 18408605868049050996 +81228 2 18044088184328743059 +9709674 26 18337113457464160962 + +> +367.06 +8.8 +2.72 +0.84 +0.14 +0.29 +-0.11 +-1.6 +0.16 +0.65 +-0.03 +-0.31 +0.15 +1.16 + +> +786.308 + +> +206.3 + +> +2 +5 +10 + +$$$$ +1548953 + -OEChem-09031415183D + + 57 59 0 0 0 0 0 0 0999 V2000 + -4.6496 -1.7075 -0.6056 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6902 1.4255 1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9978 0.4807 -0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9855 0.8397 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1559 1.5544 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2742 0.1927 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6451 1.0978 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1600 1.1733 -2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1287 -0.9214 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2636 0.4407 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3848 1.1005 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6489 0.0953 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7995 0.4613 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3991 0.7512 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5292 0.7924 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9297 1.0822 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7132 1.1478 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0185 -1.2055 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0649 -2.3275 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9771 1.7528 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3793 1.4624 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9681 2.7333 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3703 2.4428 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8354 -2.9891 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4148 -2.7006 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6647 3.0781 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9321 -4.0515 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5116 -3.7632 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2703 -4.4385 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2829 1.7173 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8113 0.0304 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2284 1.7299 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4510 2.5017 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0069 -0.1689 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6982 1.0822 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3583 0.1960 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6756 1.9587 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1930 1.2165 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9643 0.1738 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0913 1.8805 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6419 -0.5851 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5784 -1.7778 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1222 -1.2825 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4595 0.2213 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7461 0.7452 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8870 0.8067 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5609 1.3444 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4410 1.4902 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1579 0.9724 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1976 3.2278 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9130 2.7112 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3447 -2.6977 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5940 -2.1830 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4365 3.8414 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7439 -4.5772 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0040 -4.0645 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4332 -5.2656 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 32 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 34 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 9 41 1 0 0 0 0 + 9 42 1 0 0 0 0 + 9 43 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 25 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 49 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 50 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 55 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 56 1 0 0 0 0 + 29 57 1 0 0 0 0 +M END +> +1548953 + +> +1 + +> +1 +9 +11 +5 +13 +14 +12 +10 +7 +8 +4 +2 +3 +6 + +> +41 +1 -0.14 +10 0.03 +11 0.08 +12 -0.06 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.03 +18 0.11 +19 0.03 +2 -0.36 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.81 +4 0.27 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +6 0.27 +7 0.28 + +> +9 + +> +5 +1 2 acceptor +1 3 cation +6 10 11 13 14 15 16 rings +6 17 20 21 22 23 26 rings +6 19 24 25 27 28 29 rings + +> +29 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0017A29900000001 + +> +97.6819 + +> +25.373 + +> +10165383 225 18342741772447386761 +10369192 42 18334864883714357669 +105312 117 18410294696640454005 +107951 10 18411702084366873543 +10940486 97 18263930002242759428 +11200772 48 18342742927075462656 +11524674 6 18060133241432801590 +11796584 16 18343866641503386600 +11991303 11 18409452504866300326 +12597179 24 18342740680449046582 +12643181 29 18342175558307647014 +12788726 201 17978766215971621523 +13690498 29 18053391182281447454 +14856354 85 16732709358620172569 +15183329 4 18342178839167425512 +15230672 131 18336548227611105838 +15439362 3 18049719616920310957 +15927050 60 18342736287299434951 +167882 2 18123183511957257539 +20554085 129 17915723319826586081 +20642791 178 18193541299457539995 +21133665 82 18341892975108620054 +21756936 100 17385445431618537033 +22440779 20 17536898910574274050 +23559900 14 17988637541187578800 +249057 3 18410855469277947680 +3383291 50 17560798878984780462 +3411729 13 18192992609148312929 +3610482 184 17749401398868933540 +4015057 19 16630236021620121632 +4058900 60 18267032651993432792 +4073 2 18268141136836688040 +44062 13 18340206418470195906 +44426695 248 17974326271912232099 +5085150 59 18130779062741514582 +5265222 85 18340211915764519404 +5385378 56 18196940968294287857 +559249 180 18411975867236134714 +59755656 520 18272931614245824417 +6371380 46 18272359859298444272 +6523845 18 18130786768265661601 +6669772 16 18340207367188847023 + +> +587.83 +16.49 +4.75 +1.66 +34.51 +6.33 +0.21 +-13.49 +2.74 +-6.11 +0.67 +1.26 +-0.23 +-1.09 + +> +1243.057 + +> +330.4 + +> +2 +5 +10 + +$$$$ +1547484 + -OEChem-09031415183D + + 56 59 0 0 0 0 0 0 0999 V2000 + -1.4225 0.4419 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1797 1.6949 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2433 -0.2971 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2798 1.8730 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6423 -0.0928 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0365 0.2636 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0001 2.4345 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3990 2.2291 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8653 0.7541 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8635 -1.5588 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6212 1.5316 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2025 1.7873 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5300 -2.3616 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6008 0.4645 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3915 -2.0420 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3235 2.5641 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7329 -3.7056 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7218 1.2412 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5945 -3.3860 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4798 0.8653 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0829 2.2910 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2654 -4.2177 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6986 0.1799 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8191 -0.1669 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7033 -0.1061 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9739 -0.8159 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8581 -0.7553 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9933 -1.1102 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2670 -1.3620 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1594 -0.2340 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2638 2.0619 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0841 2.4637 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5142 -0.0603 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8692 -0.3124 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0233 0.0826 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0789 2.3955 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0897 3.4905 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4985 3.2914 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3517 2.1718 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7914 1.6306 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6298 2.0033 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8991 -1.9715 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3439 -0.3243 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8913 -1.4178 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6065 3.3796 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2560 -4.3530 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3106 1.0327 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2365 -3.7836 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2883 0.8192 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9554 2.8962 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4250 -5.2637 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0427 0.0216 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6135 0.1650 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0775 -1.0973 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6521 -0.9846 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8918 -1.6167 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 34 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 20 2 0 0 0 0 + 11 40 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 43 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 44 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 45 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 46 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 53 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 54 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 55 1 0 0 0 0 + 28 56 1 0 0 0 0 +M END +> +1547484 + +> +0.8 + +> +1 +19 +46 +28 +41 +10 +36 +42 +25 +21 +33 +17 +27 +39 +31 +32 +9 +18 +26 +38 +40 +16 +3 +35 +12 +23 +24 +15 +11 +29 +20 +43 +5 +37 +45 +13 +4 +44 +34 +30 +7 +8 +2 +14 +6 +22 +47 + +> +45 +1 -0.81 +10 -0.14 +11 -0.29 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.18 +21 -0.15 +22 -0.15 +23 0.03 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +3 0.27 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.56 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +6 0.27 +7 0.27 +8 0.41 +9 -0.14 + +> +7.2 + +> +6 +1 1 cation +1 2 cation +6 1 2 3 4 6 7 rings +6 10 13 15 17 19 22 rings +6 23 24 25 26 27 28 rings +6 9 12 14 16 18 21 rings + +> +28 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00179CDC00000001 + +> +90.1839 + +> +30.451 + +> +10050765 1 18266741466359955328 +10119406 146 18335699481880681007 +10305334 12 18408322163937679178 +10319926 262 18271803549427343824 +10369192 42 13912326763205281865 +10391435 84 18341324566340832104 +10577160 183 18042668555660881651 +10622 236 18193553591611431062 +11101153 10 10519693510262065122 +11315181 36 17418374696557648368 +11331351 85 17822011982910862452 +11524674 6 17846777394891947974 +11545043 162 18202282554373631738 +11796584 16 18412830192361243844 +11809386 21 18335420235290286099 +12107183 9 18408606933412417880 +12144603 126 18186809063566116156 +12422481 6 17703795847140472366 +12616971 3 17458349654268283924 +12643181 29 18410854348364673862 +13073987 5 18264490770637260072 +13165053 103 18131062723825119703 +14118638 360 18119253011175264068 +14347332 77 18195247947614590823 +14866123 147 18337957887116424563 +15183329 4 18260829267946577196 +15347590 135 11887671818782526357 +15348495 7 17988638636488284344 +15361156 5 17968106347629592948 +15439362 3 18124318195362312493 +15537594 2 17895189979148949480 +17492 89 18050288360124776835 +21304303 282 17273157703768560873 +21781055 127 18058447591739944017 +22311459 1 18337673018978516572 +23522609 53 17897474798809220612 +23559900 14 18342170124399343936 +249057 3 18409448076818736997 +2747138 104 10087631654278229077 +3004659 81 18187368727679781780 +335352 9 18408040697566422165 +3383291 50 18273216413427203335 +397830 11 17845643885310540936 +4017518 198 18059855026299826486 +4073 2 18341894121695348784 +44062 13 18336827588513834389 +444769 64 18334861593151762785 +44802255 64 17603858976081065511 +484985 159 18336822095841987519 +5081480 168 14779549040906076476 +5085150 59 18131627893780585063 +5104073 3 18200317744338397608 +513202 73 18191313873852271667 +559249 180 18409448094108836739 +58260988 114 17241062010540592219 +59755656 215 18341614759731843124 +59755656 520 18408036308916538413 +613672 6 17775015582957987700 +6371380 46 18271237236135429473 +6691757 9 18201164278128814921 +70251023 43 17689153835366014443 +7970288 3 17618786198631412907 + +> +566.26 +20.47 +4.06 +1.2 +42.44 +4.04 +-0.03 +0.64 +-0.34 +-8.25 +0.14 +0.22 +0.32 +-0.73 + +> +1221.063 + +> +307.8 + +> +2 +5 +10 + +$$$$ +941361 + -OEChem-09031415183D + + 56 59 0 0 0 0 0 0 0999 V2000 + -3.0735 -5.4571 -0.5171 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8332 3.0606 -0.5322 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0724 0.5166 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5217 1.7903 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9373 1.9533 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1169 -0.2063 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2821 -0.0171 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3320 2.5139 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3860 0.3535 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7308 2.3235 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4959 -1.4900 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5145 0.8157 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9635 1.6434 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1472 -2.2831 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8506 1.8599 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 -1.9883 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2588 0.5021 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3435 -3.6332 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9802 2.6236 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2289 -3.3382 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3881 1.2660 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8187 0.9712 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8844 -4.1608 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7489 2.3267 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0483 0.3027 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1868 -0.0218 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0445 0.0096 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3513 -0.6556 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2090 -0.6243 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3623 -0.9568 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9116 2.1595 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7505 2.5309 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0987 -1.2751 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2115 -0.1251 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1430 0.0337 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2421 2.4569 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4167 3.5748 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2273 -0.2098 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3631 0.1551 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8251 3.3905 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6727 2.2486 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1442 1.7605 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5097 -1.8811 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2707 2.0944 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5441 -1.3719 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0030 -0.2959 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8544 -4.2738 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2630 3.4477 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8774 -3.7481 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9842 1.0389 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6160 0.9069 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4175 0.1728 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9404 0.2634 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4692 -0.9196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9963 -0.8590 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2685 -1.4515 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 33 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 22 2 0 0 0 0 + 13 42 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 45 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 46 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 47 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 48 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 51 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 53 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 54 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 55 1 0 0 0 0 + 30 56 1 0 0 0 0 +M END +> +941361 + +> +1 + +> +1 +9 +16 +10 +4 +13 +7 +12 +20 +8 +6 +17 +14 +15 +5 +3 +11 +18 +2 +19 + +> +45 +1 -0.19 +10 0.41 +11 -0.14 +12 -0.14 +13 -0.29 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.19 +20 -0.15 +21 -0.15 +22 -0.18 +23 0.19 +24 0.19 +25 0.03 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.81 +30 -0.15 +4 -0.81 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +6 0.27 +7 0.56 +8 0.27 +9 0.27 + +> +7.2 + +> +6 +1 3 cation +1 4 cation +6 11 14 16 18 20 23 rings +6 12 15 17 19 21 24 rings +6 25 26 27 28 29 30 rings +6 3 4 5 6 8 9 rings + +> +30 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000E5D3100000001 + +> +90.3556 + +> +30.451 + +> +10050765 1 18266741470807896964 +10119406 146 18336263531192736311 +10305334 12 18408040693509097922 +10369192 42 13912326767706126928 +10577160 183 18042388188585208402 +10622 236 18192991745664986878 +10864689 126 18269005181019601358 +10940486 97 18334579074334689940 +11101153 10 10519694609989886258 +11315181 36 17561365084449396376 +11331351 85 17821730512339921372 +11524674 6 17917990564237023300 +11545043 162 18130224964820503722 +11796584 16 18412548721785066948 +11809386 21 18263645224272595946 +12107183 9 18335703819401809768 +12144603 126 18113623370682505500 +12422481 6 17703796951047216262 +12643181 29 18410855452303105236 +13947934 56 18334855078029161972 +14118638 360 18046068426493364700 +14347332 77 18194686105472607435 +14856354 85 16081380647942316417 +14866123 147 18338520845517375115 +15183329 4 18334014961051883296 +15230672 131 18334574599611899778 +15347591 1 18265897037546195876 +15361156 5 17895485808059831012 +15439362 3 18123191195901728469 +16114785 44 15050918320547411867 +17492 89 18051131689954273388 +18608769 82 8286189544646490868 +19311894 1 18336263543628855585 +21133665 82 18337674088250722020 +22311459 1 18337110069183402772 +23522609 53 17897474803246612700 +23559900 14 18341608274184416680 +249057 3 18409449176272478852 +2747138 104 9943515349774587884 +335352 9 18407760317806475908 +3383291 50 18343868827204267163 +3534868 343 17324930747230931973 +4017518 198 18131350765753870382 +4073 2 18341331176131924768 +4403749 210 18059284487845216550 +44062 13 18337110171745120668 +444769 64 18334580118043300248 +44802255 64 17531238436268632463 +484985 159 18337104674435363207 +5081480 168 14779547945842416268 +5085150 59 18131347518531695486 +513202 73 18191314981827233531 +531348 171 18336549412172441635 +559249 180 18409167718406526497 +59755656 520 18408317783750980221 +6058803 2 18048899655475615957 +6371380 46 18343013359396668520 +6669772 16 18270686338382032263 +6691757 9 18272660021529861481 +70251023 43 17689153839502680739 +7970288 3 17619630623677556934 + +> +592.88 +20.94 +4.78 +1.18 +46.01 +6.39 +-0.08 +-2.82 +0.25 +-10.66 +0.45 +0.31 +0.27 +-0.56 + +> +1283.029 + +> +325.4 + +> +2 +5 +10 + +$$$$ +667466 + -OEChem-09031415183D + + 39 41 0 0 0 0 0 0 0999 V2000 + -4.1034 3.4406 1.1488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9129 -1.8675 -1.4641 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4418 1.5804 -0.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1866 0.1107 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2293 0.7818 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6126 0.4986 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2280 -1.3159 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7616 1.0669 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0118 1.8626 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4747 -0.3451 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5048 -2.2872 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1403 1.6637 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3052 -1.7331 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8232 0.0061 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1280 -3.6368 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4849 2.0004 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6676 -3.0793 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1968 2.6001 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8985 1.5069 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3241 1.1752 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9549 -4.0293 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5007 -0.1625 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5189 0.7942 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6819 1.8803 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7904 2.8523 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4832 2.1146 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5052 2.3137 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8246 -1.0656 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5002 -0.6282 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -4.3990 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4902 -3.3881 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0752 3.5975 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8757 2.6412 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2648 2.3553 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5758 2.3684 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9945 1.4721 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5759 0.5821 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3728 1.4255 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2336 -5.0774 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 10 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 16 2 0 0 0 0 + 12 27 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 39 1 0 0 0 0 +M END +> +667466 + +> +0.6 + +> +2 +4 +10 +9 +3 +1 +7 +5 +8 +6 + +> +29 +1 -0.18 +10 0.1 +11 0.1 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.18 +17 -0.15 +18 0.27 +19 0.27 +2 -0.2 +20 -0.15 +21 -0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.81 +30 0.15 +31 0.15 +38 0.15 +39 0.15 +4 -0.06 +5 0.14 +6 0.03 +7 0.03 +8 -0.29 +9 0.27 + +> +3.2 + +> +4 +1 3 cation +6 2 4 6 7 10 11 rings +6 6 10 12 14 16 20 rings +6 7 11 13 15 17 21 rings + +> +21 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000A2F4A00000002 + +> +71.808 + +> +20.326 + +> +10382601 240 18042126470595326304 +107951 10 18339654441831454894 +10937287 8 18410856564225141104 +11578080 2 16523628323536838641 +12553582 1 17617372879776469819 +12644460 14 18121514448800167713 +12788726 201 17831016089514440002 +12954195 1 18268712899197921614 +13140716 1 18339075965338974139 +13540713 5 18057031420942657213 +14713325 29 18117285967287134666 +14790565 3 18410577275418900408 +14955137 171 17906183849586194898 +15463212 79 18190170368568267408 +15664445 248 17696203504054129734 +16752209 62 18049145959270406154 +1813 80 17543073381350002755 +18785283 64 18191594038272509009 +20642791 178 18267863882789247850 +21033650 10 17985857975661016740 +21524375 3 18260544558585004320 +2255824 54 18266175020002150059 +22907989 373 17687197795321072428 +23366157 5 18117840988751733955 +23419403 2 17478107839053496991 +23557571 272 17621028094708995152 +23558518 356 18337114570029443934 +23559900 14 17272290128658630775 +25147074 1 18057593288522193373 +283562 15 18266176330346989931 +3091708 16 9263902758606653706 +3759504 43 18188211030035719578 +394222 165 18334574594894530778 +474 4 18334009471671702808 +53917941 68 18192700362014153380 +6034566 193 17823711947871784996 +6138700 20 18194407698041692638 +633830 44 18412268307143169444 +7364860 26 18194961850920429027 +81228 2 17546159061806209547 +9709674 26 18126855030638301636 +9981440 41 18409166614863715217 + +> +432.91 +8.59 +4.92 +1.18 +4.62 +3.38 +0.08 +-11.77 +0.9 +1.61 +-0.68 +0.13 +0.01 +-2.7 + +> +907.561 + +> +246.5 + +> +2 +5 +10 + +$$$$ +657255 + -OEChem-09031415183D + + 58 58 0 1 0 0 0 0 0999 V2000 + 0.2219 4.0771 0.5693 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9800 0.0638 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0384 -2.1815 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3935 -1.7254 0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8303 -2.3059 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1228 -3.4977 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2650 -2.7691 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5486 -3.0362 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6712 -0.4216 -0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2585 -1.6131 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6974 -2.0793 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3567 -2.8526 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7030 0.6977 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6774 -0.9231 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5480 1.1316 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9660 1.2952 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1137 -1.3776 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6560 2.1628 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0740 2.3264 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9190 2.7602 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7949 3.3775 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7920 4.5002 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3262 2.3904 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5351 -1.5221 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8027 -1.7112 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5205 -1.6470 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1036 -4.0902 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2136 -4.1560 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5928 -3.4138 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2868 -3.3825 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1695 -3.9295 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5547 -2.4930 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6608 -0.6346 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9413 -0.9793 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2275 -0.9867 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9898 -2.6658 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7238 -2.7388 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0272 -2.6783 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3942 -2.5372 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2093 -3.7523 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2585 -3.1319 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6425 -0.2515 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3604 -0.3359 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1195 0.6865 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0779 0.9691 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0990 0.9206 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7683 -0.5133 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4772 -1.9354 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1937 -2.0227 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5493 2.4885 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5198 2.7841 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6433 2.8495 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0107 5.0715 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7402 4.0910 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4209 5.1944 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5044 2.8690 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2800 1.9670 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6392 1.5505 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 46 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 45 1 0 0 0 0 + 17 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 17 49 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 50 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 51 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 23 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 +M END +> +657255 + +> +1.2 + +> +1 +6 +87 +7 +79 +67 +46 +72 +17 +39 +37 +2 +11 +16 +4 +29 +48 +53 +34 +33 +62 +43 +51 +32 +38 +44 +42 +58 +57 +91 +10 +8 +64 +55 +59 +18 +71 +50 +90 +13 +14 +25 +74 +30 +70 +78 +75 +20 +24 +49 +92 +69 +54 +45 +60 +66 +22 +15 +73 +94 +19 +35 +63 +68 +5 +85 +80 +86 +84 +3 +21 +89 +36 +27 +9 +23 +41 +61 +31 +81 +76 +28 +26 +52 +83 +82 +56 +93 +47 +12 +77 +40 +88 +65 + +> +19 +1 -0.33 +13 -0.14 +15 -0.15 +16 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +20 0.1 +21 0.23 +3 -0.9 +36 0.36 +4 0.27 +44 0.15 +45 0.15 +46 0.4 +50 0.15 +51 0.15 +8 0.27 +9 0.42 + +> +12 + +> +9 +1 17 hydrophobe +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +3 10 11 14 hydrophobe +3 21 22 23 hydrophobe +3 5 6 7 hydrophobe +6 13 15 16 18 19 20 rings + +> +23 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000A076700000001 + +> +30.3736 + +> +45.682 + +> +100830 39 18337110039593359398 +10670039 82 18337115545493565230 +10871710 139 18124313796688040793 +1100329 8 18411142416068665737 +11513181 2 17839463633034635734 +12104220 1 18265612084152033758 +13122387 1 18050561851010531010 +13402501 40 18411133654230205106 +13615921 28 18413382133759708868 +14251757 5 18335144181068627210 +14647877 51 18267584787962890656 +15006816 218 18049999188788282915 +18336668 15 18113344098432745694 +19930381 70 18338510949595733227 +20764821 26 18337685208248222368 +20765182 40 18336538319131993210 +21344244 246 17835508698484602319 +23559900 14 18340758334120039905 +373842 8 18339357595921054864 +463206 1 18337121102864520640 +5047190 69 18340477899701561490 +532947 4 18265601268907397999 +6433294 58 18121498226698478584 +9980921 221 18049471183633730038 + +> +466.33 +10.65 +6.67 +1.05 +16.02 +4.17 +-0.02 +-8.53 +-2.95 +2.19 +1.02 +-0.36 +0.39 +0.37 + +> +892.646 + +> +287.7 + +> +2 +5 +10 + +$$$$ +637858 + -OEChem-09031415183D + + 42 43 0 0 0 0 0 0 0999 V2000 + -2.9269 -2.6137 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4082 1.8875 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9567 -0.8255 0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7277 -0.2186 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6654 1.8623 -1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7483 0.4065 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0637 0.7386 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0478 -0.4142 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0218 -0.9689 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7028 -0.1936 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6331 0.9248 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9631 -0.8334 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1275 0.5483 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3322 0.2839 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2375 1.0379 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1292 1.4581 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3822 -0.8124 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6741 -1.2761 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4211 0.9946 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6938 -0.3726 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9893 -0.3557 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8292 -3.4687 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6051 2.2110 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4325 1.6098 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9738 1.0376 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0549 -0.0565 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8011 -1.2121 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9013 -1.4954 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9691 -1.2460 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3413 -0.7605 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3063 2.0929 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9254 2.5253 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5807 -1.4886 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6094 -0.0817 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5046 0.4928 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7161 -1.1637 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2099 -4.4955 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0443 -3.4170 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4474 -3.2835 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7071 2.6787 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8629 1.3155 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4337 2.9211 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 22 37 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 23 42 1 0 0 0 0 +M END +> +637858 + +> +0.8 + +> +15 +24 +21 +22 +28 +16 +29 +1 +8 +11 +7 +31 +27 +23 +19 +13 +6 +20 +4 +18 +26 +30 +2 +17 +9 +10 +5 +25 +12 +14 +3 + +> +29 +1 -0.36 +10 0.62 +11 0.62 +12 -0.14 +13 0.03 +14 -0.14 +15 -0.18 +16 -0.15 +17 -0.15 +18 0.08 +19 0.08 +2 -0.36 +20 0.08 +21 0.28 +22 0.28 +23 0.28 +28 0.15 +29 0.15 +3 -0.36 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.57 +5 -0.57 +6 -0.42 +7 0.3 +8 0.14 +9 -0.29 + +> +6.6 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +6 13 16 17 18 19 20 rings +6 6 7 8 9 10 12 rings + +> +23 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0009BBA20000000F + +> +94.7044 + +> +35.533 + +> +11315181 36 18409171034174234373 +11405975 8 18342457075595961168 +11524674 6 17632856421403856470 +11545043 162 17846216682991111594 +11796584 16 18131075914122936974 +12107183 9 17611739007902032040 +12236239 1 18186239545478564357 +12553582 1 17313373522865515736 +12616971 3 17676482835797417402 +12633257 1 18409451375321796756 +12916748 109 9511468852693346646 +13167823 11 18187646937900546532 +13914758 101 17821721703350920861 +14420673 8 18338801096571116822 +14840074 17 17675927586108818166 +15042514 8 18195811984727832359 +15238133 3 18130514045900127824 +15250474 111 18335694005517777782 +15348495 7 17846208995316052698 +15537594 2 17749107773345326674 +17349148 13 18342733044292483069 +17857418 61 18260543446309553654 +1813 80 17240770540953326966 +19438510 23 16198482923147067801 +19489759 90 17918274242774744105 +20554085 129 17844518921516969921 +21033648 29 16773788178317213392 +21267235 1 18259991486971779303 +212916 134 18130223762071586849 +22950370 63 18113899347530968684 +23402539 116 18272647983342880445 +23522609 53 17898037709955007452 +23557571 272 17846226552530675620 +23559900 14 18270396238414729821 +3004659 81 18261114076123455796 +314194 84 17313103017208918768 +351380 3 17822006493757267818 +5104073 3 18410299146042203384 +5385378 56 18055364535439526833 +559249 180 18260543394696041039 +573450 72 18410855481613645365 +5924683 9 17916292999867601255 +602551 16 18343015623355551482 +7064713 232 18341043052002715914 +7226269 152 17846221012065302649 + +> +439 +14.88 +2.37 +1.33 +8.4 +1.59 +-0.44 +0.33 +-2.78 +-3.22 +0.13 +1.07 +-0.41 +-2.17 + +> +924.514 + +> +247.6 + +> +2 +5 +10 + +$$$$ +470071 + -OEChem-09031415183D + + 38 37 0 1 0 0 0 0 0999 V2000 + -5.4421 0.6382 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4409 0.6371 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7814 0.5221 -0.5408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7853 0.5222 0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0497 0.5164 0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0494 0.5168 -0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6575 0.5108 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6580 0.5157 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1715 -0.7314 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1731 -0.7299 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1957 0.5862 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1925 0.5847 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1212 -2.0447 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1200 -2.0442 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1163 1.4008 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1206 1.4014 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6434 -0.3896 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7010 1.3842 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7014 1.3952 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6470 -0.3793 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7303 1.3484 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7312 1.3450 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4207 -0.7397 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1251 -0.6941 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1287 -0.6923 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4254 -0.7370 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2066 -0.2501 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1178 1.5057 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2012 -0.2526 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1137 1.5034 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9694 -2.1525 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1672 -2.8835 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1953 -2.1495 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9656 -2.1530 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1686 -2.8820 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1920 -2.1496 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6667 -0.2667 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6660 -0.2676 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 +M END +> +470071 + +> +0.8 + +> +1 +65 +9 +62 +77 +71 +3 +46 +85 +52 +72 +89 +73 +49 +37 +6 +78 +48 +70 +102 +75 +4 +38 +69 +96 +95 +5 +97 +54 +36 +23 +44 +40 +91 +60 +64 +68 +17 +11 +87 +28 +63 +20 +42 +2 +84 +76 +98 +79 +80 +43 +45 +67 +16 +12 +93 +101 +18 +34 +88 +59 +51 +14 +32 +13 +25 +83 +82 +7 +30 +86 +55 +66 +57 +21 +19 +81 +35 +27 +29 +90 +56 +74 +15 +92 +31 +100 +53 +22 +33 +8 +61 +50 +41 +39 +99 +47 +103 +58 +94 +26 +24 +10 + +> +14 +1 -0.68 +11 0.28 +12 0.28 +2 -0.68 +21 0.36 +22 0.36 +3 -0.9 +37 0.4 +38 0.4 +4 -0.9 +5 0.27 +6 0.27 +7 0.27 +8 0.27 + +> +9 + +> +10 +1 1 acceptor +1 1 donor +1 13 hydrophobe +1 14 hydrophobe +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +1 4 cation +1 4 donor + +> +14 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00072C3700000001 + +> +5.8048 + +> +50.747 + +> +10366900 7 17632856438477671546 +12500047 106 18410288138246374731 +13533116 47 17917428671051693619 +14123238 8 15697998543669419425 +14251718 22 15410888591372928972 +14252887 29 18412268324528558704 +14386348 63 18410576188469693478 +15375358 24 18410855464428546762 +17834072 33 16200143322389600940 +17834074 16 18410578383198248071 +200 152 16988840584284574485 +20279233 1 18410577283686386434 +20645477 56 18259982674173881957 +20645477 70 17916866816225080750 +20828058 44 18260828223910431968 +21652331 79 9439393623499063347 +22169311 21 18411138034658886627 +22485316 2 18410575084663221831 +23048698 100 16845854581100826378 +23402539 116 17385718123629187476 +23532345 1 18130783490762768696 +23557571 272 17967808302452796324 +23559900 14 18410294701146125150 +26918003 58 18342454846349419176 +300161 21 18410285913194774533 +58051976 378 18412547613240373628 +90127 26 17203342095359436040 + +> +266.41 +11.51 +1.53 +0.96 +0.02 +1.18 +0 +-0.92 +0.02 +0 +0 +0 +0.05 +1.06 + +> +486.307 + +> +170.3 + +> +2 +5 +10 + +$$$$ +456201 + -OEChem-09031415183D + + 64 68 0 1 0 0 0 0 0999 V2000 + -2.8686 -1.9996 -1.2348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8917 -3.9187 -1.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6900 0.1125 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4737 1.3697 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3858 -0.7938 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5350 0.8158 -1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9292 -0.5179 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7230 -0.3496 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0274 2.6276 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3046 4.6461 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0207 0.5950 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5130 0.3041 1.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3213 1.5464 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9417 1.5121 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9722 -0.5619 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0439 0.4396 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6899 -1.7295 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5995 0.7774 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1801 -1.5201 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7608 0.6772 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5941 -0.5879 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5278 -1.7627 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3192 -0.3994 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9193 -0.7263 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0766 -0.1692 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7838 -1.6223 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0670 0.3772 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6911 2.6426 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3501 3.8517 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4464 -1.6914 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7295 0.3082 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4302 -2.8012 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2216 -1.4380 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7772 -2.6388 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2673 3.8986 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0049 -1.2735 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9474 -0.5714 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6253 1.6249 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7981 2.4656 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9187 1.9506 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5838 0.9799 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9190 0.6726 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6305 1.2538 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3544 -2.5762 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5349 -1.9893 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9028 1.5383 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9718 1.1037 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3513 -1.3577 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7323 -2.4185 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2612 1.6472 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3940 0.4041 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6965 0.5290 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1591 -2.3806 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6773 1.1835 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1743 1.7914 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3543 4.1067 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8182 -2.4968 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3673 1.0608 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0854 -3.7385 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2690 -1.2965 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2676 4.3018 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0420 -0.9498 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8549 -1.5046 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8407 -2.1650 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 25 2 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 29 2 0 0 0 0 + 10 35 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 22 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 27 1 0 0 0 0 + 22 32 1 0 0 0 0 + 23 33 2 0 0 0 0 + 23 52 1 0 0 0 0 + 24 30 2 0 0 0 0 + 24 31 1 0 0 0 0 + 25 36 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 53 1 0 0 0 0 + 27 31 2 0 0 0 0 + 27 54 1 0 0 0 0 + 28 35 2 0 0 0 0 + 28 55 1 0 0 0 0 + 29 56 1 0 0 0 0 + 30 57 1 0 0 0 0 + 31 58 1 0 0 0 0 + 32 34 2 0 0 0 0 + 32 59 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 60 1 0 0 0 0 + 35 61 1 0 0 0 0 + 36 62 1 0 0 0 0 + 36 63 1 0 0 0 0 + 36 64 1 0 0 0 0 +M END +> +456201 + +> +1 + +> +1 +16 +83 +68 +67 +49 +166 +47 +204 +186 +107 +45 +100 +103 +180 +109 +26 +56 +143 +51 +84 +66 +217 +152 +57 +219 +137 +208 +89 +178 +48 +115 +43 +158 +193 +203 +69 +184 +31 +79 +149 +142 +73 +117 +201 +38 +215 +144 +126 +206 +153 +136 +130 +41 +53 +189 +55 +211 +78 +169 +29 +110 +97 +70 +154 +120 +140 +112 +63 +207 +72 +175 +34 +19 +23 +20 +145 +163 +74 +188 +98 +65 +42 +171 +95 +198 +187 +80 +183 +77 +123 +191 +17 +32 +131 +168 +125 +177 +88 +161 +54 +199 +76 +114 +8 +94 +82 +190 +129 +197 +181 +157 +36 +121 +50 +128 +213 +192 +170 +202 +81 +148 +174 +4 +90 +146 +122 +173 +164 +58 +40 +159 +102 +118 +11 +96 +182 +116 +132 +108 +147 +105 +205 +3 +210 +127 +59 +216 +104 +212 +139 +33 +86 +13 +155 +28 +167 +196 +165 +91 +185 +99 +156 +162 +113 +106 +101 +61 +21 +30 +124 +46 +44 +71 +195 +60 +52 +209 +64 +111 +24 +135 +141 +15 +75 +150 +160 +12 +7 +22 +179 +10 +134 +92 +172 +176 +214 +194 +5 +87 +119 +93 +200 +39 +9 +151 +25 +2 +133 +62 +14 +35 +6 +27 +18 +37 +85 +138 +218 + +> +46 +1 -0.18 +10 -0.57 +11 0.7 +12 0.28 +13 0.28 +14 0.26 +15 -0.14 +16 0.28 +17 0.37 +18 0.37 +19 0.3 +2 -0.18 +20 0.3 +21 0.1 +22 0.18 +23 -0.15 +24 0.08 +25 0.57 +26 -0.15 +27 -0.15 +28 -0.3 +29 0.04 +3 -0.56 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 0.18 +35 0.08 +36 0.06 +4 -0.56 +5 -0.36 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 -0.57 +60 0.15 +61 0.15 +7 -0.84 +8 -0.66 +9 0.05 + +> +10.2 + +> +11 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +3 9 10 29 cation +5 3 4 11 12 13 rings +5 9 10 28 29 35 rings +6 15 22 23 32 33 34 rings +6 21 24 26 27 30 31 rings +6 7 8 17 18 19 20 rings + +> +36 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006F60900000001 + +> +112.3244 + +> +55.868 + +> +10 15 11891328760260293650 +10670039 82 18113617859474619024 +11477941 20 18333728009501331813 +11497681 19 18343301478603039102 +11621639 254 18261681466815046796 +11756154 67 18339922723143541367 +12082328 90 17489593321001403600 +13673619 4 17917706950752000195 +13690498 29 18343013398272185943 +13757389 114 18339914902483069765 +14068700 675 18335140916229026365 +14856354 85 18408884074567004887 +15183329 4 18334013891942364186 +15198563 99 18336812144803605373 +15392192 29 18339085990895728851 +15461852 350 18411142424991137230 +15876981 60 18260833683320579917 +17686467 74 18337391642648436320 +1813 80 18191001574379911643 +18603816 31 12679173916800081468 +19611394 137 17898015870246923179 +20721686 124 9812746043023256233 +21057603 43 18056758952544138633 +21344244 246 18046344412586221109 +255183 451 18120924269640741807 +2838139 119 18113626677527611884 +3388396 114 17095512968321883577 +3525247 94 18339638934013180722 +3552219 110 18202010971002094057 +4197921 191 18186232923240796410 +4353968 344 18335135342120533334 +44280117 145 18342740714798235008 +497634 4 18130790032145640921 +531348 171 18192989314180857907 +54039377 194 17203331138850585822 +58260988 114 14835540575793039517 +6057620 51 18259982695337936906 +6058803 2 17390205058667496889 +636775 8 17917998307989912518 +999808 66 15698285507935886402 + +> +701.2 +26.84 +4.19 +1.64 +57.84 +3.56 +0.65 +-18.98 +-11.45 +-9.54 +-2.14 +-0.37 +0.47 +-1.57 + +> +1497.993 + +> +390.3 + +> +2 +5 +10 + +$$$$ +449215 + -OEChem-09031415183D + + 13 13 0 1 0 0 0 0 0999 V2000 + -1.7918 0.0006 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3800 1.4514 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9176 1.0950 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4970 -1.4053 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3917 -0.7224 -0.4202 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9573 -1.1485 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3981 0.7291 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4307 -0.8081 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3774 -1.9951 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9305 -1.4035 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2971 1.9917 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3785 -1.0850 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4420 -2.4042 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 7 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 +M END +> +449215 + +> +0.4 + +> +1 + +> +10 +1 -0.32 +11 0.37 +12 0.36 +13 0.36 +2 -0.57 +3 -0.39 +4 -0.99 +5 0.33 +6 0.28 +7 0.57 + +> +0.8 + +> +5 +1 2 acceptor +1 3 donor +1 4 cation +1 4 donor +5 1 3 5 6 7 rings + +> +7 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0006DABF00000001 + +> +6.9503 + +> +25.371 + +> +16714656 1 17691978063572210966 +20096714 4 18269279121747240301 +21040471 1 18051133893082709133 +29004967 10 18193002508341275627 + +> +122.36 +1.78 +1.61 +0.6 +0.16 +0.19 +-0.02 +-0.11 +0.07 +-0.43 +0.1 +-0.01 +0.05 +-0.03 + +> +243.771 + +> +74.2 + +> +2 +5 +10 + +$$$$ +441383 + -OEChem-09031415183D + + 67 71 0 1 0 0 0 0 0999 V2000 + 3.8423 -1.6594 2.2730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4265 -4.9255 -0.0615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0837 0.1460 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1567 0.6961 -1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1028 0.7486 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2561 -0.7522 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4977 -0.1023 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4571 2.6374 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6076 2.9556 1.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7602 4.6309 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8537 0.2611 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3447 -0.7214 1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4312 0.0038 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9046 -1.0103 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3670 0.2721 -0.0881 C 0 0 1 0 0 0 0 0 0 0 0 0 + -9.6353 -0.5283 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1315 0.1513 -0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7771 1.0552 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1550 1.3581 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1377 0.1133 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1240 -1.0472 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7857 0.6389 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0407 -1.5715 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5605 -0.5726 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5999 -0.1963 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3196 0.6364 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4258 0.5404 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9407 -1.9691 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0187 -1.3250 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2440 0.0172 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9636 0.8498 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6521 -3.1689 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7302 -2.5247 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5421 3.6382 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5469 -3.4466 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2129 4.1705 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4827 0.2424 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9160 1.2697 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3893 0.2509 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5855 -1.4940 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4137 -0.9228 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1537 0.8351 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2558 -0.9070 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8141 -2.0470 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7427 0.4611 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0528 -0.8682 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6475 2.1150 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4061 0.8781 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1262 1.5387 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3357 1.0996 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4305 -0.0797 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8839 1.6162 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1245 -1.5465 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5878 -1.3878 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7877 -2.5879 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3674 -1.4477 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4937 0.3306 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6073 -0.6342 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1995 -0.6213 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7250 0.9004 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1918 -0.6204 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8291 -0.2293 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3688 1.2877 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5106 -3.8890 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4265 -2.7266 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1690 3.5947 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5033 4.7376 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 35 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 36 2 0 0 0 0 + 10 34 2 0 0 0 0 + 10 36 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 26 1 0 0 0 0 + 21 28 2 0 0 0 0 + 21 29 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 24 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 59 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 60 1 0 0 0 0 + 27 30 2 0 0 0 0 + 27 31 1 0 0 0 0 + 28 32 1 0 0 0 0 + 29 33 2 0 0 0 0 + 29 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 31 63 1 0 0 0 0 + 32 35 2 0 0 0 0 + 32 64 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 65 1 0 0 0 0 + 34 66 1 0 0 0 0 + 36 67 1 0 0 0 0 +M END +> +441383 + +> +1.2 + +> +16 +38 +18 +9 +19 +22 +1 +15 +14 +23 +43 +21 +31 +12 +10 +32 +42 +5 +11 +3 +44 +26 +36 +29 +28 +40 +4 +34 +35 +24 +33 +39 +27 +30 +8 +20 +7 +41 +2 +6 +25 +17 +13 +45 +37 + +> +43 +1 -0.18 +10 -0.57 +11 0.27 +12 0.27 +13 0.37 +14 0.37 +15 0.7 +16 0.27 +17 0.28 +18 0.28 +19 0.26 +2 -0.18 +20 0.1 +21 -0.14 +22 0.28 +25 -0.15 +26 -0.15 +27 0.08 +28 0.18 +29 -0.15 +3 -0.56 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 0.04 +35 0.18 +36 0.37 +4 -0.56 +5 -0.36 +59 0.15 +6 -0.81 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.15 +66 0.15 +67 0.15 +7 -0.84 +8 0.31 +9 -0.71 + +> +10.2 + +> +13 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 cation +3 16 23 24 hydrophobe +3 8 10 34 cation +3 9 10 36 cation +5 3 4 15 17 18 rings +5 8 9 10 34 36 rings +6 20 25 26 27 30 31 rings +6 21 28 29 32 33 35 rings +6 6 7 11 12 13 14 rings + +> +36 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BC2700000010 + +> +111.3602 + +> +68.767 + +> +10411042 1 18268146449810985126 +10533779 47 18335432287986182763 +11411753 29 18187921751156856005 +11456790 92 17632863014758443099 +11578821 258 10447928357297515603 +117089 54 18049443639455071926 +12089408 11 18060702819654572127 +12133447 93 16805595942451177535 +12342043 65 18187077313615602532 +12522641 24 18409729573122162696 +13533116 47 18409445903786623412 +13692115 27 18197783207318025220 +13782708 43 18259981552707279095 +14400156 188 18337391535697175738 +15131766 46 17912917581086560549 +15183329 4 14490467595905697413 +15419008 91 17604411008402103405 +15554971 5 17132111365079692317 +1577012 14 17417810708087233349 +17852330 31 18059845216742221418 +19301679 30 18198909119207533910 +19315958 150 18262521510714642241 +19841028 212 18333731312520963163 +2026 5 18190176780818160690 +20505436 4 17772751813434718716 +20578428 11 18338805611066581052 +20982279 24 17969239879994261379 +21057603 69 17124813674578278960 +21130935 74 18338800134693290035 +21344244 78 18129929106325853824 +21781055 127 16056335975978466095 +21792934 111 15195289686231697515 +21814621 53 18260820493613462117 +23523766 6 18262242098213485486 +255183 451 18270965644758655604 +437795 160 14405171890854719447 +44317340 157 18338232768885552533 +45377200 153 16443645575062555307 +4625314 4 18412541016824845287 +57816373 69 18410853248452763230 +58260988 587 18263364858267989476 +5912855 24 18055907951222842470 +68570916 9 17916299614765492543 +9831232 110 17313096424175967759 +9962374 69 18271515468458921414 + +> +702.09 +31.42 +4.51 +1.65 +80.04 +1.72 +-0.14 +-24.74 +-4.33 +-16.99 +-1.45 +0.34 +-0.11 +2 + +> +1491.829 + +> +396 + +> +2 +5 +10 + +$$$$ +439530 + -OEChem-09031415183D + + 63 66 0 1 0 0 0 0 0999 V2000 + 0.0905 -0.7086 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8006 2.7855 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8604 -1.9090 -3.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6153 2.2837 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9381 -3.8621 1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3060 -0.0424 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7732 1.7838 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1830 -0.9808 -1.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1493 1.0177 1.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1669 3.9488 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8138 -0.6868 0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5379 0.6065 1.9161 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9047 1.3947 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5650 1.6026 -1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9776 -0.1149 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8970 0.3409 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7884 -0.4986 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2794 0.2838 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0767 2.2019 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8973 -0.8026 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8034 2.5330 0.7377 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4353 -0.3070 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0683 1.6751 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5955 -0.1243 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7670 0.1975 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3361 1.1244 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7092 -0.5746 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5461 -0.3947 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8853 -1.4704 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0257 -0.4827 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4309 -1.9388 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2677 -1.7590 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2101 -2.5310 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8937 -4.5915 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2044 1.9673 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1505 1.6477 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9124 -0.5523 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6338 0.4333 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4226 1.6953 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5705 -0.0564 -3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1926 -0.1855 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4524 3.5281 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3516 -1.1954 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1467 2.3785 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7395 -2.1296 -4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6244 1.9795 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7552 1.8447 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6745 4.2124 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3211 4.5179 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3271 1.7036 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8877 -0.1303 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5860 0.1969 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2516 -2.3618 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6216 -0.8693 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9030 -1.8360 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2669 0.5841 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9051 -0.8751 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8901 -0.9880 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4018 -2.4790 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0958 -2.2146 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8662 -4.5909 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0884 -4.2352 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6646 -5.6323 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 33 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 20 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 26 2 0 0 0 0 + 10 21 1 0 0 0 0 + 10 48 1 0 0 0 0 + 10 49 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 24 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 28 1 0 0 0 0 + 26 50 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 51 1 0 0 0 0 + 28 32 2 0 0 0 0 + 28 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 29 54 1 0 0 0 0 + 29 55 1 0 0 0 0 + 30 56 1 0 0 0 0 + 30 57 1 0 0 0 0 + 30 58 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 59 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 60 1 0 0 0 0 + 34 61 1 0 0 0 0 + 34 62 1 0 0 0 0 + 34 63 1 0 0 0 0 +M END +> +439530 + +> +1 + +> +1 +119 +69 +124 +46 +40 +98 +9 +3 +107 +117 +94 +41 +127 +6 +71 +115 +54 +103 +111 +50 +32 +20 +25 +16 +37 +15 +97 +88 +19 +66 +114 +74 +67 +75 +87 +45 +11 +91 +79 +133 +61 +29 +44 +139 +140 +122 +108 +104 +77 +72 +106 +134 +93 +33 +63 +89 +12 +137 +113 +48 +81 +125 +27 +128 +85 +138 +35 +78 +135 +55 +36 +52 +64 +10 +42 +24 +73 +39 +136 +21 +105 +26 +132 +118 +62 +100 +53 +2 +92 +110 +82 +121 +31 +70 +101 +47 +68 +5 +109 +112 +102 +28 +65 +60 +18 +99 +131 +58 +116 +96 +76 +7 +51 +34 +129 +23 +80 +120 +90 +56 +95 +14 +22 +57 +123 +130 +84 +38 +4 +43 +8 +126 +83 +86 +30 +49 +59 +13 +17 + +> +45 +1 -0.56 +10 -0.99 +11 -0.84 +12 -0.62 +13 0.3 +14 0.28 +15 0.28 +16 0.54 +17 0.28 +18 0.11 +19 0.57 +2 -0.68 +20 0.04 +21 0.33 +22 0.23 +23 0.14 +24 0.41 +25 -0.14 +26 0.47 +27 -0.15 +28 -0.15 +29 0.37 +3 -0.68 +30 0.37 +31 -0.15 +32 -0.15 +33 0.08 +34 0.28 +39 0.37 +4 -0.57 +42 0.4 +43 0.15 +45 0.4 +48 0.36 +49 0.36 +5 -0.36 +50 0.15 +51 0.15 +52 0.15 +59 0.15 +6 0.05 +60 0.15 +7 -0.73 +8 -0.57 +9 -0.57 + +> +10 + +> +17 +1 1 acceptor +1 10 cation +1 10 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 7 donor +3 11 12 24 cation +3 6 8 20 cation +3 9 12 26 cation +5 1 13 14 15 16 rings +5 6 8 18 20 22 rings +6 25 27 28 31 32 33 rings +6 9 12 18 22 24 26 rings + +> +34 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006B4EA00000001 + +> +94.5283 + +> +86.528 + +> +10010297 198 17905052804345546045 +11007060 377 17131250425019222756 +12128747 34 18270686346529023550 +12422481 6 18202566206787900588 +12633257 1 18268452233986496001 +13008946 170 14390772990333952302 +13782708 43 18412827984796072322 +14068700 675 18041558169798345975 +14114207 22 16734369523301182171 +14705955 166 17916877803152779833 +14844126 61 18334582348006578803 +14856354 85 18259987063223997566 +14955137 171 18413389839332626252 +15183329 4 14056996148339129778 +15320294 125 17676217862154084811 +15348495 7 18343581850115851544 +15352257 5 18187929409711194450 +15513586 35 14259924316522383971 +16993438 75 16198195928298982441 +17324776 126 17980189009113878879 +17780758 139 18333171669955590281 +17913733 40 17274829021261202350 +18608769 82 18408603648389898026 +19611394 137 18413388752816307056 +21033648 29 17560504123678851849 +21133410 52 16545234126238233413 +22122407 14 16271931497682462473 +23536364 44 11746926599459327079 +23569914 152 11606139598784471056 +23569943 247 15408932389137238654 +2838139 119 13398626143616729618 +3383291 50 18408891746480596627 +397830 11 18340200895253250976 +4073 2 18340487773113865354 +484985 159 18041547123074317743 +5364581 5 18341893047189589241 +9953998 17 18335984190076014432 + +> +635.49 +17.11 +3.74 +2.45 +26.61 +1.61 +0.85 +5.48 +-9.39 +-8.52 +-0.39 +-0.33 +0.5 +1.76 + +> +1362.049 + +> +348.3 + +> +2 +5 +10 + +$$$$ +180933 + -OEChem-09031415183D + + 30 33 0 0 0 0 0 0 0999 V2000 + -2.1125 2.7022 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0102 -2.2409 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0761 0.5641 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7678 -0.5890 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5065 0.3968 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2085 -0.4586 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0656 -0.8896 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7869 0.8303 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1408 -1.8532 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5755 1.8151 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2419 -2.0074 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9633 1.9472 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4573 1.5523 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1211 -1.5467 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5260 -1.1165 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1827 1.0026 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8992 1.2906 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3990 0.0588 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5081 -1.3676 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0397 -0.0904 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7197 -2.7729 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0260 2.7463 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6490 -3.0153 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3861 2.9486 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7708 -2.5742 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6169 1.9997 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5564 2.1515 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4643 -0.1080 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1659 -2.2308 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1153 0.0566 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 2 0 0 0 0 + 2 15 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 16 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 29 1 0 0 0 0 + 20 30 1 0 0 0 0 +M END +> +180933 + +> +0.6 + +> +1 + +> +26 +1 -0.57 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.47 +14 -0.15 +15 0.47 +16 -0.15 +17 -0.14 +18 -0.14 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +30 0.15 +5 0.09 +7 0.09 +9 -0.15 + +> +0 + +> +6 +1 1 acceptor +1 2 acceptor +6 3 4 5 7 9 11 rings +6 3 4 6 8 10 12 rings +6 5 7 13 15 17 18 rings +6 6 8 14 16 19 20 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0002C2C500000001 + +> +73.8439 + +> +30.511 + +> +10062212 137 18342450443802452671 +10608611 8 18412259553836308896 +10616163 171 18411983571996377223 +10967382 1 18338797806034570724 +1100329 8 16826998760006934768 +11132069 177 18411134723244246369 +11578080 2 16843308249599724250 +12107183 9 17687178691143204394 +12403259 226 18340481261548195577 +13140716 1 18411427241151593985 +13583140 156 14476964471581647767 +13675066 3 18131063844673588418 +138480 1 15312097033636690285 +14251751 93 18335133138095467545 +14341114 176 18410863143882754681 +14790565 3 17764033462676888912 +14866123 147 16976190427907857498 +15042514 8 18337957921302323179 +15196674 1 18411138051806918922 +15209289 33 18260832600529722483 +15256400 18 18411700950416028432 +15442244 35 18410573972588361146 +15536298 74 18342457054083805002 +16945 1 18267298931533904092 +17492 89 18411138039044349718 +17804303 29 18411984680060730420 +1813 80 17312821584976302188 +19141452 34 18342178873478970119 +19591789 44 18410573963814147994 +200 152 17917988391231477695 +20510252 161 18342739611017858145 +21267235 1 18410583897962720858 +21279426 13 18266741264247819502 +21421861 104 17825102606647618442 +221490 88 18336833103357240088 +23175994 123 17275107219251576248 +2334 1 18411417310570007300 +23402539 116 18341324561191394087 +23559900 14 18342171181145427648 +2748010 2 18411417280526367884 +3004659 81 18261398794180711662 +335352 9 18339080389413550509 +350125 39 18411141329352730273 +4214541 1 18411138017441918792 +474 4 17096657693798385364 +5104073 3 18411981377294015338 +59755656 215 18337671910781450407 +69090 78 18342173366814068398 +7364860 26 18197497531462515224 +77779 3 18410857659409893186 +8809292 202 18334861623290263355 +9709674 26 18411143562498464238 + +> +399.85 +9.15 +2.48 +0.62 +2.63 +0.22 +0 +-1.06 +0.15 +-1.01 +-0.08 +0.01 +0.01 +0.14 + +> +917.696 + +> +205 + +> +2 +5 +10 + +$$$$ +114811 + -OEChem-09031415183D + + 35 35 0 1 0 0 0 0 0999 V2000 + 5.9842 1.8829 -0.1496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4075 -0.8885 0.6702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1744 0.2284 0.4057 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5776 -2.6029 -0.2212 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9884 1.3136 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4476 1.5384 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9681 -0.2473 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8513 0.5522 1.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9801 -0.1795 -0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6016 -0.2627 0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6579 0.0392 -1.1023 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8052 0.0865 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3608 -1.6334 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7008 -0.7426 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2195 0.9586 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4849 0.1742 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0506 -0.6984 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5693 1.0027 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9994 0.2272 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3351 -0.9800 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3467 0.2314 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4740 0.4989 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8184 -0.7002 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3394 -1.7448 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0492 -1.8186 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2022 -0.5010 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3745 -1.4277 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5237 1.6190 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7453 -1.3571 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8843 1.6868 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9308 1.2920 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0546 -1.9598 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6901 -0.6951 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3779 -0.9928 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2915 -0.0854 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 31 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 35 1 0 0 0 0 +M END +> +114811 + +> +0.8 + +> +1 +10 +39 +41 +11 +40 +8 +4 +19 +34 +29 +15 +27 +22 +18 +25 +44 +20 +32 +26 +3 +17 +6 +21 +7 +38 +9 +12 +14 +37 +46 +31 +42 +2 +36 +28 +33 +5 +30 +43 +45 +16 +13 +23 +35 +24 + +> +27 +1 -0.29 +10 0.3 +11 0.42 +12 -0.14 +13 0.34 +14 -0.15 +15 -0.15 +16 -0.01 +17 -0.15 +18 -0.15 +19 0.57 +2 -0.29 +20 0.11 +21 0.64 +26 0.37 +27 0.15 +28 0.15 +29 0.15 +3 1.2 +30 0.15 +31 0.4 +4 -0.34 +5 -0.68 +6 -0.65 +7 -0.65 +8 -0.57 +9 -0.73 + +> +7 + +> +7 +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 donor +6 12 14 15 16 17 18 rings + +> +21 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001C07B00000001 + +> +34.9388 + +> +35.544 + +> +106641 1 17822294642949808032 +11089746 13 17489296482278075393 +11796584 16 13623530156046094441 +12236239 1 18412825789328818580 +12507560 40 18267585706579431517 +12516196 113 16370724842241789492 +12596602 18 18259988188347537600 +12616971 3 18341043090905179212 +12670543 26 12463301292860454840 +12916748 109 16128657444850121960 +13288520 33 13839983300818751455 +13583140 156 18409726266941635373 +14251752 14 11527679548099918810 +14251764 18 18343299267707127330 +14341114 176 18202288000397502240 +14341114 328 18273494589483473448 +14955137 171 18187370943275926908 +15183329 4 15841559569658659440 +17834072 8 14620518947861928948 +19784866 170 17632863022957850679 +200 152 13767926814935094285 +20281389 69 17703787024528488216 +20645477 56 17561084696204575269 +22079108 93 18336825385723086744 +22224240 67 18186799209855948354 +23035841 295 17676204659028672658 +23198884 109 12535350091058490257 +23402539 116 17060330829842788693 +23557571 272 14924219383200770535 +23559900 14 17458909357200445261 +26918003 58 17894914036090128497 +3009799 131 10159699084123313934 +347723 3 13614522948565097102 +3545911 37 17418657266930036028 +465052 167 17530684303872377034 +5104073 3 17417237862075539994 +542803 24 18412825793903393044 +59682541 35 18339087102822149859 +59755656 215 17632585920447758302 +59755656 520 18410851070804194918 +633830 44 17774425196763684436 +7495541 125 15574720226326690028 + +> +404.03 +15.52 +1.58 +1.34 +4.96 +0.32 +-0.02 +-1.89 +-4.86 +1.06 +-0.1 +-0.81 +0.03 +-0.38 + +> +796.425 + +> +245.1 + +> +2 +5 +10 + +$$$$ +102175 + -OEChem-09031415183D + + 35 37 0 1 0 0 0 0 0999 V2000 + 2.2922 -0.5587 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6019 2.2363 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8090 2.0219 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9731 -2.7299 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0821 -0.2026 -0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4268 -1.7718 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3970 1.6799 -0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7372 1.0507 -0.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4059 -1.1632 0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0544 0.9400 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3868 0.4136 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5173 0.9056 0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5991 -0.3708 -0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9307 -1.6012 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1400 0.4027 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1441 -1.5083 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0608 -0.5863 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4039 -0.2241 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7279 1.9107 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8028 -0.8447 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8748 0.2751 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2382 1.1991 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1998 0.9418 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3080 -0.2818 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9065 -1.4983 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1755 -1.7945 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8128 2.8289 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7392 1.9440 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6568 -2.2199 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1021 -2.8081 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0310 2.9223 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1142 -2.1060 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1266 -0.5124 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0324 -0.0624 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3877 -1.7312 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 7 15 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 18 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 31 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 +M END +> +102175 + +> +0.6 + +> +3 +22 +33 +9 +5 +35 +10 +13 +23 +2 +8 +7 +29 +21 +27 +34 +18 +30 +1 +19 +31 +32 +17 +28 +16 +26 +25 +20 +15 +4 +24 +12 +11 +6 +14 + +> +26 +1 -0.56 +10 0.28 +11 0.54 +12 0.28 +13 0.28 +14 0.28 +15 0.11 +16 0.04 +17 0.23 +18 0.41 +19 0.47 +2 -0.68 +20 0.37 +27 0.4 +28 0.4 +29 0.15 +3 -0.68 +30 0.4 +31 0.15 +32 0.4 +4 -0.68 +5 0.05 +6 -0.57 +7 -0.57 +8 -0.62 +9 -0.87 + +> +4 + +> +15 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 9 cation +1 9 donor +3 5 6 16 cation +3 5 7 15 cation +3 7 8 19 cation +5 1 10 11 12 13 rings +5 5 6 15 16 17 rings +6 7 8 15 17 18 19 rings + +> +20 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00018F1F00000003 + +> +48.8601 + +> +76.743 + +> +10608611 8 18411132554444342164 +1100329 8 16466706361742871200 +12032990 46 18408044009333769023 +12236239 1 16805317816420166820 +12403259 226 18410568453381572349 +12403259 415 18408036299788689389 +12507560 40 18410568483683551268 +12592029 89 17775008959812631319 +12916754 54 18410295770271235001 +13134695 92 17631433593670816752 +13533116 47 18342458149174352275 +13862211 1 18335137635728378547 +14866123 147 16902718849016136858 +15196674 1 18408885122786301373 +15219456 202 18342172271681803956 +17804303 29 18336830792686115694 +18186145 218 18272093755576681580 +19049666 15 18412259523966586896 +19141452 34 18201159966324839647 +19591789 44 18408883997420785643 +200 152 17774995774483967637 +20510252 161 18410856564378329985 +20645477 70 18342742901443185982 +21267235 1 18408611339922171858 +21279426 13 18336541604517769365 +23402539 116 18338509837795549463 +23559900 14 18409445869431926044 +3004659 81 17970637286411915198 +3286 77 18413670192789362773 +350125 39 18336549313503984981 +3545911 37 18409450327771678396 +4214541 1 18336264548366054308 +43471831 8 18040710330000280219 +474 4 16227467376552477348 +5104073 3 18410292484642509289 +5374978 207 18334292101809947848 +59755656 215 18115305575664119767 +69090 78 18201154446801162895 +7364860 26 18411418428063279598 +77779 3 18408886221955005309 +9709674 26 18408325497037704122 + +> +363.21 +9.68 +2.29 +0.82 +5.51 +0.04 +0.07 +2.55 +0.48 +-1.41 +0.05 +-0.32 +-0.17 +0.82 + +> +783.75 + +> +196.9 + +> +2 +5 +10 + +$$$$ +74989 + -OEChem-09031415183D + + 45 48 0 0 0 0 0 0 0999 V2000 + 8.6389 -0.4437 0.0493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3756 -2.5274 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1668 2.0871 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7182 2.7634 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1567 -0.5182 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6726 0.3910 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4985 0.1625 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5063 -0.0620 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0100 -0.0663 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0178 -0.2912 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6315 -0.2493 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1755 0.1804 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6141 -1.1692 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9942 1.1909 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0107 1.1911 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7146 -1.0227 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0500 -0.8120 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4412 1.5775 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4588 0.5235 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3920 0.9978 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0959 -1.2160 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0520 -1.7943 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9346 -0.2057 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8143 0.8764 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4069 -1.4489 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7872 -0.1147 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0507 -1.5883 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4926 1.4704 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0659 -0.2384 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3346 1.2429 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3438 0.9954 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0781 -0.6199 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4415 0.4734 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2130 -1.1313 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1670 -1.3764 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4570 0.0813 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6000 2.1323 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1041 -1.8480 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0334 1.7938 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5050 -2.1612 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8014 -2.8496 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4261 -2.7096 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1268 1.9140 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1635 -2.2251 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8396 0.1524 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 18 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 23 2 0 0 0 0 + 20 39 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 41 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 44 1 0 0 0 0 + 26 45 1 0 0 0 0 +M END +> +74989 + +> +0.6 + +> +1 +4 +6 +8 +7 +9 +2 +5 +3 + +> +31 +1 -0.18 +11 -0.12 +12 -0.14 +13 0.05 +14 0.56 +15 -0.15 +16 -0.15 +17 0.03 +18 0.48 +19 0.09 +2 -0.53 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.18 +24 -0.15 +25 -0.15 +26 -0.15 +3 -0.57 +37 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +42 0.45 +43 0.15 +44 0.15 +45 0.15 +5 0.14 +6 0.14 + +> +3.2 + +> +7 +1 2 donor +1 3 acceptor +1 4 acceptor +6 11 13 14 17 18 19 rings +6 12 15 16 20 21 23 rings +6 17 19 22 24 25 26 rings +6 5 6 7 8 9 10 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +53 + +> +000124ED00000001 + +> +68.8411 + +> +35.553 + +> +10 15 18201430416288812896 +102385 1 15191588918970827054 +10299344 5 18040435486827315186 +10411042 1 18121220042505779083 +10595046 47 18334858307992216096 +10730089 173 18335420166786457041 +11315181 36 17967536787135589693 +11524674 6 16702302377628755767 +11719270 70 17988924453893676662 +12107183 9 17613709328401445200 +12166972 35 18113902675867613388 +12236239 1 17676205771256221535 +12516196 113 18343864428904327712 +12741549 16 17346881161281443857 +13288520 33 18409730673409074661 +13402501 40 18201721760240701799 +13533116 47 17385712566226356954 +13782708 43 17989203754630232015 +13885169 127 18411138009437488184 +13947920 75 18040433304287525683 +14251764 18 17967533472185708670 +14251764 46 17603303761210607011 +14341114 176 18412546526682355772 +14933364 13 18413389843579490696 +15183329 4 18409166593610502434 +15419008 47 17988918964466595480 +15849732 13 18040715879055536271 +17844677 252 18411706495572547352 +18335252 98 18341617023074281698 +18608769 82 18342455975704739419 +18681886 176 18260263087739607328 +19489759 90 18259705592637277297 +21033648 29 17703211967046474424 +21150785 3 17458065971736359726 +21236236 1 18413389813588637641 +21267235 1 18334017233363395995 +21315763 28 18409448098804711170 +21623969 137 17346604062543902846 +21792961 116 17774725273612889262 +22224240 67 14405183972138877614 +2297311 6 18411983559512083689 +23035841 295 18260829301926150331 +23402539 116 18410853278875697455 +23536379 177 18410575072347928370 +23559900 14 18340199786550197673 +23569914 2 17619291742680184320 +3004659 81 18409448086078091082 +335352 9 18408598164038317173 +3383291 50 17968664933838622851 +34797466 226 18059584620007328700 +3545911 37 18411699876959021548 +4073 2 18114748243733507522 +4325135 7 18408040719230766132 +4340502 62 18343302565947157462 +5104073 3 18268436745548371939 +5265222 85 18270405018108605006 +59755656 215 18408605838074587374 +59755656 520 16805321119334778075 +7495541 125 17988643033748811592 + +> +519.33 +20.84 +1.85 +0.9 +20.52 +0.3 +0 +-3.05 +0.67 +-2.34 +-0.04 +0.46 +-0.01 +0.8 + +> +1135.476 + +> +280.8 + +> +2 +5 +10 + +$$$$ +72397 + -OEChem-09031415183D + + 73 75 0 1 0 0 0 0 0999 V2000 + -0.9944 -0.5559 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8343 -0.1808 0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8941 0.0587 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8460 -3.0847 2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8544 0.7842 0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9777 1.8643 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2082 1.3082 0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6350 -4.1939 -0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3874 -3.7960 -0.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9735 -0.0601 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3493 1.9433 1.3417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0828 2.0988 -1.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6622 -1.8905 0.5939 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8805 -1.5530 0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6486 -1.8497 1.3989 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5911 -2.7761 -0.6647 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9780 -2.4350 -0.7320 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6507 -2.4402 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4066 -0.3666 0.1650 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2290 1.0307 -0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7309 0.6720 -0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4448 0.6546 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7771 1.2926 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7891 2.0431 1.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3152 0.1926 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1822 1.4143 -0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0860 2.7951 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5923 2.8244 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3473 2.6708 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7007 1.4527 -0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.8584 0.0344 -3.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2936 0.0475 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4403 -2.2780 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7974 -1.7270 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5387 -1.0781 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4646 -2.5822 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7458 -2.0155 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5068 -1.4432 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7190 -3.1261 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9086 -1.3066 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3902 1.9539 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3709 0.2956 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3327 0.2327 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2300 2.6207 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6192 0.4316 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7833 -0.7724 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7721 0.8052 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5863 2.3096 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7018 3.8210 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5096 -4.3985 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6304 -4.7636 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4926 -4.3500 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3032 -3.7764 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0552 3.4586 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7705 3.2954 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6486 -2.9977 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2730 2.7424 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8602 2.8989 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6343 3.4629 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9596 0.0137 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1219 2.0259 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1683 2.4776 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1733 1.4928 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0555 2.8766 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5377 1.4080 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2420 0.9878 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4583 -0.7600 -3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8342 -0.1054 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0767 -0.4295 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8969 -0.5963 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3840 0.0773 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0913 2.0248 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8855 3.0973 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 56 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 62 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 65 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 50 1 0 0 0 0 + 8 51 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 52 1 0 0 0 0 + 9 53 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 60 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 63 1 0 0 0 0 + 11 64 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 72 1 0 0 0 0 + 12 73 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 29 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 48 1 0 0 0 0 + 27 49 1 0 0 0 0 + 28 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 61 1 0 0 0 0 + 31 66 1 0 0 0 0 + 31 67 1 0 0 0 0 + 31 68 1 0 0 0 0 + 32 69 1 0 0 0 0 + 32 70 1 0 0 0 0 + 32 71 1 0 0 0 0 +M END +> +72397 + +> +1 + +> +1 +53 +67 +55 +47 +16 +54 +23 +61 +62 +59 +19 +36 +51 +24 +65 +66 +46 +26 +64 +45 +14 +48 +52 +37 +42 +34 +49 +6 +32 +28 +29 +41 +60 +50 +31 +68 +33 +43 +4 +39 +63 +58 +8 +21 +3 +44 +18 +7 +69 +12 +15 +35 +25 +17 +13 +56 +5 +10 +38 +22 +70 +20 +30 +11 +40 +57 +2 +27 +9 + +> +39 +1 -0.56 +10 -0.9 +11 -0.99 +12 -0.99 +13 0.28 +14 0.28 +15 0.28 +16 0.27 +17 0.27 +19 0.56 +2 -0.56 +20 0.27 +21 0.28 +22 0.56 +23 0.28 +24 0.27 +25 0.28 +26 0.28 +3 -0.56 +30 0.27 +31 0.27 +4 -0.68 +5 -0.56 +50 0.36 +51 0.36 +52 0.36 +53 0.36 +56 0.4 +6 -0.68 +60 0.36 +62 0.4 +63 0.36 +64 0.36 +65 0.4 +7 -0.68 +72 0.36 +73 0.36 +8 -0.99 +9 -0.99 + +> +9.6 + +> +23 +1 1 acceptor +1 10 cation +1 10 donor +1 11 cation +1 11 donor +1 12 cation +1 12 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 cation +1 8 donor +1 9 cation +1 9 donor +6 13 14 15 16 17 18 rings +6 3 19 20 21 23 25 rings +6 5 22 24 26 27 28 rings + +> +32 + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00011ACD00000001 + +> +68.9791 + +> +116.831 + +> +10165383 225 18409737278351896801 +10483366 6 18269572546288475950 +107951 10 17968383458872000018 +11513181 2 18058732377392374812 +11578080 2 17314496055697359845 +12788726 201 17399499612461197858 +13583140 156 17603576431208968771 +13944108 23 18193840327770936169 +14251751 18 14333125325153883173 +14251751 93 18193556885898507762 +14790565 3 18339934748725110848 +17492 54 18338503223028650023 +22393880 68 17418084430099374209 +22907989 373 17762051442922516125 +238 59 18265311993958640037 +2838139 119 18343301474745577240 +3298306 158 18409450288948083204 +3411729 13 18336271132746189073 +3459 83 18059584551139905430 +350125 39 18195817481436411410 +38695281 34 18342745104513183446 +4058900 60 18262809466591300657 +474 4 18341046329263047459 +513532 50 17346588674029378730 +5265222 85 18049462610572843780 +59755656 520 18410857698191329551 +6287921 2 18057880247776248983 + +> +592.55 +12.47 +4.25 +1.79 +0.59 +3.31 +0.62 +-10.26 +4.23 +2.41 +-0.07 +-1.67 +0.19 +-1.14 + +> +1211.317 + +> +338.2 + +> +2 +5 +10 + +$$$$ +68617 + -OEChem-09031415183D + + 37 39 0 1 0 0 0 0 0999 V2000 + -3.2742 0.9409 -2.5357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5574 -0.0587 -0.4728 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7887 1.7872 -1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2339 0.1242 1.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7143 1.5897 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9400 0.9883 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2278 1.6699 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1484 -0.8229 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4234 -0.4196 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2243 0.0837 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7545 -2.1603 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2423 -1.3415 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5674 0.4785 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2012 -0.3480 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5796 -3.0634 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 -2.6526 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2758 3.1397 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9024 0.4411 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5362 -0.3853 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8868 0.0092 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2927 -0.2232 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2294 2.1237 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4230 2.1258 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0062 0.9193 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5448 2.7030 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5032 1.1445 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3337 1.3547 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2038 -2.5160 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2223 -1.0391 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7998 0.8068 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9427 -0.6584 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2528 -4.0882 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4663 -3.3532 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5552 3.7632 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2487 3.1675 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4082 3.6190 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2904 -0.7246 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 37 1 0 0 0 0 +M END +> +68617 + +> +0.6 + +> +1 +13 +16 +4 +7 +11 +14 +15 +8 +12 +3 +9 +5 +10 +6 +2 + +> +26 +1 -0.18 +10 -0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.27 +18 0.18 +19 -0.15 +2 -0.18 +20 0.18 +27 0.36 +28 0.15 +29 0.15 +3 -0.9 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +37 0.15 +4 0.29 +6 0.41 +8 -0.14 +9 -0.14 + +> +2.8 + +> +5 +1 3 cation +1 3 donor +6 10 13 14 18 19 20 rings +6 4 5 6 7 8 9 rings +6 8 9 11 12 15 16 rings + +> +20 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00010C0900000001 + +> +52.2012 + +> +25.392 + +> +10165383 225 17978536417545713040 +10646746 165 16732695056236365829 +11759241 127 18114455786118901255 +12236239 1 17132114624015676203 +12553582 1 17914619354070407758 +12670546 177 18261671566915182207 +12730499 353 18339650056732778515 +13134695 92 18129653102672909584 +13533116 47 18201722856217024179 +13836976 161 18413105091247256206 +13911987 19 18123765393895060616 +14739800 52 15647626686913608548 +14863182 85 17917987261808566510 +14866123 147 10082925658722433845 +15502722 9 18411422812581310620 +15961568 22 17096373997738196213 +16752209 62 15697999592506291425 +16945 1 18343587313398459466 +17134986 127 18193286414881528940 +1813 80 17629777677335039822 +18186145 218 18114740417849036337 +19786989 88 18335985358364699176 +20361792 2 17773588313347906819 +20645477 70 18412259519566247835 +20671657 53 18123192303338873382 +20715895 44 12686741787459294351 +21639500 275 18343299283963953970 +22112679 90 16916792829388974683 +2255824 54 18060418023497237666 +23114952 82 18333737896499741908 +23419403 2 17322451142351431586 +23526113 38 17969510303112510883 +23557571 272 17169289185402564763 +23559900 14 17821727208734116235 +23598288 3 17272859697225408705 +23598291 2 17631470993866014577 +238 59 18337657663952994943 +2748010 2 18125736809837903386 +3060560 45 18270960258089145600 +312423 11 17988936526560682393 +3323516 105 18411135823188709115 +458136 41 18268451172454249818 +46194498 28 18334013874013090863 +5281201 14 18334573495583356125 +57527585 21 18042108998948260589 +59682541 52 18127385906002953189 +6049 1 17968669224204118433 +633830 44 17702399522400948560 +7471813 234 17916579826383553250 +77492 1 17132115727859168667 +81228 2 17260186593275856858 +8272917 22 18342465824412356673 +9981440 41 15117284008854491440 + +> +410.35 +8.12 +2.82 +1.69 +8.8 +0.46 +-0.38 +-0.96 +-2.47 +-4.71 +-0.82 +1.18 +-0.54 +0.85 + +> +867.203 + +> +229.9 + +> +2 +5 +10 + +$$$$ +65863 + -OEChem-09031415183D + + 42 45 0 1 0 0 0 0 0999 V2000 + -2.9484 1.3690 -2.5739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4792 -1.0440 0.2440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9851 5.6894 0.4883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6810 -2.0745 -1.3310 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6043 -0.7213 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8115 -2.4448 0.7545 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5105 -4.4289 0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9519 -0.2796 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7681 -0.9967 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9721 1.2263 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1853 -0.1528 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5833 -0.6395 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6040 0.0177 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4074 2.0310 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5408 1.7726 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8188 -0.6701 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0333 -1.7777 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9289 -3.3296 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7426 -3.1358 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5535 1.1977 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4115 3.4166 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5449 3.1580 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9699 -0.2133 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9803 3.9800 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3814 -4.5566 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6933 1.6532 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8880 0.9538 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3490 -0.6253 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3532 -0.8253 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8061 -0.6421 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2299 -0.4499 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2016 0.9407 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1835 1.1527 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4724 -2.4533 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0857 -3.0338 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5600 -2.6591 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6297 1.7629 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7507 4.0592 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2025 3.5834 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6413 2.5599 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9509 -5.5252 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7607 1.3299 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 19 2 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 16 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 22 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 25 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 26 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 38 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 27 2 0 0 0 0 + 25 41 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 40 1 0 0 0 0 + 27 42 1 0 0 0 0 +M END +> +65863 + +> +0.8 + +> +1 +30 +82 +67 +25 +98 +107 +16 +62 +135 +77 +92 +121 +44 +103 +157 +89 +70 +75 +24 +120 +46 +85 +12 +38 +109 +104 +154 +26 +93 +112 +54 +61 +108 +134 +78 +143 +114 +139 +51 +110 +15 +151 +161 +94 +9 +69 +105 +55 +111 +73 +19 +175 +83 +91 +164 +35 +60 +90 +142 +100 +101 +160 +150 +21 +8 +65 +63 +81 +64 +57 +66 +116 +129 +47 +153 +165 +166 +23 +156 +118 +84 +102 +95 +133 +68 +32 +20 +119 +59 +48 +14 +13 +124 +145 +3 +45 +148 +155 +2 +7 +146 +5 +168 +76 +72 +39 +40 +163 +43 +99 +31 +149 +56 +171 +4 +167 +176 +33 +42 +159 +180 +125 +177 +80 +88 +140 +37 +18 +50 +174 +113 +10 +106 +97 +79 +115 +144 +29 +137 +6 +34 +123 +170 +96 +87 +11 +131 +28 +74 +27 +17 +49 +41 +162 +71 +86 +36 +173 +128 +53 +126 +122 +179 +147 +130 +172 +138 +117 +158 +152 +132 +169 +22 +178 +141 +136 +58 +127 +52 + +> +36 +1 -0.18 +10 -0.14 +11 0.46 +12 -0.18 +14 0.18 +15 -0.15 +16 0.04 +17 -0.11 +18 -0.3 +19 0.04 +2 -0.18 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.18 +24 0.18 +25 0.08 +26 -0.15 +27 -0.15 +3 -0.18 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.08 +40 0.15 +41 0.15 +42 0.15 +5 -0.56 +6 0.05 +7 -0.57 +8 0.42 +9 0.26 + +> +6 + +> +6 +1 5 acceptor +3 6 7 19 cation +5 4 12 13 16 17 rings +5 6 7 18 19 25 rings +6 10 14 15 21 22 24 rings +6 13 16 20 23 26 27 rings + +> +27 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001014700000001 + +> +59.5371 + +> +30.508 + +> +10940486 97 18117301180725630598 +11552529 35 18334009502021297354 +12160290 23 17968675842875536495 +12788726 201 18116172093341240651 +13583140 156 18342734096892097974 +140371 6 18411703196774102157 +14081887 123 18409451409687010994 +14178342 30 18334867078099540134 +16993438 75 18343292652592731238 +17980427 26 17474374782407707893 +19315092 285 16809504843173065304 +20600515 1 18262247732630517271 +21033648 29 17978241465167673880 +21304303 282 17973408102329855525 +21796203 349 17398149365117666154 +22956985 138 17109314347664549170 +23419403 2 17468731427741183093 +23557571 272 18410571816192973182 +23845131 108 17832154827389987929 +255183 313 18269012920565707115 +3380486 145 18055906834715636815 +376196 1 17698713710527225012 +3886686 26 17975105688254716650 +4409770 3 18261384547346630575 +508180 173 14653139932702419357 +508706 21 18270963432391815276 +5309563 4 18051973920013822432 +57527585 103 18270976664616328873 +59755656 520 18190171300470435581 +6004065 56 17981882261990230895 +7399639 24 18128812135349641816 +81228 2 18190483665073666747 +9709674 26 18200592493306352596 +9981440 41 17915436351586748594 + +> +549.27 +9.9 +6.63 +1.62 +17.24 +1.14 +0.69 +-0.02 +-0.53 +-11.87 +-2.48 +-0.55 +-0.13 +2.31 + +> +1163.872 + +> +312.2 + +> +2 +5 +10 + +$$$$ +51039 + -OEChem-09031415183D + + 38 40 0 1 0 0 0 0 0999 V2000 + 4.3759 -2.8607 0.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4211 -1.2636 1.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3110 2.5640 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1507 2.0851 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3604 0.5101 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3871 0.0327 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2714 0.5146 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6351 1.4084 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0767 2.3920 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2515 0.3141 1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5689 1.5738 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8682 1.7394 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2440 -0.3919 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9540 -2.2411 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1419 -1.6662 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9169 1.6830 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0082 1.4114 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3725 0.0641 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5054 -0.0155 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -1.0009 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5653 -0.3008 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3458 -2.3150 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0228 -1.6150 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4130 -2.6221 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6341 0.4445 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4597 2.3811 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5495 1.0672 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7232 -3.2486 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1915 -2.3136 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6100 1.5863 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7869 2.2823 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7028 3.3332 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0565 -0.7725 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0487 0.4568 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1360 0.8252 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8705 -3.0993 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8510 -1.8554 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7684 -3.6456 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 16 2 0 0 0 0 + 5 18 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 30 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 34 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 36 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 38 1 0 0 0 0 +M END +> +51039 + +> +0.8 + +> +1 +4 +5 +8 +6 +16 +14 +19 +12 +2 +15 +3 +9 +7 +11 +18 +17 +10 +13 + +> +32 +1 -0.14 +10 0.44 +11 0.28 +12 0.58 +13 0.12 +14 0.37 +16 0.57 +17 0.47 +18 0.71 +19 -0.14 +2 -0.45 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +27 0.37 +3 -0.57 +31 0.36 +32 0.36 +33 0.15 +34 0.15 +35 0.5 +36 0.15 +37 0.15 +38 0.15 +4 -0.57 +5 -0.65 +6 -0.57 +7 -0.39 +8 -0.65 +9 -0.99 + +> +5.6 + +> +11 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 donor +1 9 cation +1 9 donor +3 5 6 18 anion +4 7 10 11 12 rings +6 19 20 21 22 23 24 rings +6 2 7 10 13 14 15 rings + +> +24 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000C75F00000001 + +> +68.4575 + +> +56.135 + +> +10616163 171 18412542120082846431 +10928967 22 18130505361513295719 +11552529 35 14619365645520257325 +12553582 1 18341600564759648963 +12596599 1 18199477566776979620 +12633257 1 14979375323283067238 +13631057 29 18342172318847134496 +13726171 33 18059030426901646568 +14251751 93 18412827984262698925 +14251757 5 18339929311001088871 +14576447 43 18409449202416133904 +14617045 38 18411140234352198139 +14931854 50 18334008415073448743 +15196674 1 18337106770046678170 +15537594 2 18410863165695480699 +17349148 13 18114452435970648440 +17492 89 18410569591643293035 +17909252 39 18342459300220501626 +20291156 8 18340480149483572499 +21054139 6 18334857247219709462 +21634736 98 18411417353604193232 +221357 26 18410007780077601835 +221490 88 18408603681794640075 +22393880 68 18409729539100216116 +23379529 103 18271529676274390622 +235170 7 16588015814669830847 +23559900 14 18342162397927082737 +2838139 119 16371017308488022460 +2871803 45 18263634221008877943 +329604 57 18334576862500443658 +4280585 95 17762903165319627686 + +> +461.21 +11.22 +3.22 +1.28 +0.37 +0.5 +-0.12 +4.63 +-2.54 +0.85 +0.08 +-0.36 +0.05 +-1.12 + +> +968.489 + +> +261.9 + +> +2 +5 +10 + +$$$$ +47472 + -OEChem-09031415183D + + 42 44 0 1 0 0 0 0 0999 V2000 + 0.6117 1.7973 -2.4142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3586 2.1667 1.3899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1706 -0.6812 -0.0766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0307 0.4845 -1.0521 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0915 -2.2472 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1875 -2.8191 -0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1209 -0.6958 0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4021 -0.5822 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6530 -2.1068 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2716 -1.4933 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7540 -1.2882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3495 2.0384 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7674 -1.7907 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9655 -2.8553 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4270 -2.0352 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4182 -0.3573 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0710 -2.1562 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7980 -1.8464 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7891 -0.1685 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2061 2.5799 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9479 2.7412 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4791 -0.9130 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3250 3.7932 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4167 3.9544 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2801 4.4805 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3317 -0.4368 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6428 -0.7950 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7347 0.4319 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1891 -2.8532 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4444 -2.3958 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0158 -1.3321 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0375 -2.5460 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3048 -1.2786 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6740 -3.3062 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9049 -2.7627 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8889 0.2288 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9307 -1.9795 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3225 -2.4334 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3065 0.5626 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2103 4.2188 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8736 4.5048 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1336 5.4250 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 14 2 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 20 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 24 2 0 0 0 0 + 23 25 2 0 0 0 0 + 23 40 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 41 1 0 0 0 0 + 25 42 1 0 0 0 0 +M END +> +47472 + +> +0.8 + +> +1 +25 +42 +41 +11 +43 +19 +29 +30 +24 +34 +40 +6 +13 +36 +3 +20 +18 +31 +8 +22 +4 +37 +21 +28 +38 +17 +9 +14 +27 +32 +12 +33 +10 +35 +16 +15 +2 +39 +26 +5 +7 +23 + +> +34 +1 -0.18 +10 0.14 +11 -0.14 +12 0.1 +13 -0.3 +14 0.04 +15 -0.15 +16 -0.15 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.18 +20 0.18 +21 0.18 +22 0.18 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.18 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.33 +40 0.15 +41 0.15 +42 0.15 +5 0.05 +6 -0.57 +7 0.23 +9 0.26 + +> +7 + +> +5 +3 5 6 14 cation +4 4 7 8 10 hydrophobe +5 5 6 13 14 17 rings +6 11 15 16 18 19 22 rings +6 12 20 21 23 24 25 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000B97000000001 + +> +60.3009 + +> +25.373 + +> +1100329 8 18409735041475659033 +11014199 57 18410294701231144788 +11265709 11 18336265733993533159 +11552529 35 18265893558310826184 +12156800 1 16699249016368460761 +12160290 23 17978757187396249895 +12516196 113 18337950202977138339 +12788726 201 18263946438976755214 +140371 6 18337118950817204687 +14713325 29 18269274565103807618 +14955137 171 18266181819152014699 +17980427 23 17917720136612750411 +1813 80 18341341079699385791 +18336668 15 18186525406223636797 +20101258 96 18412546513343695609 +20238998 120 18412821417432081649 +20775530 9 18335972159940761136 +21120745 212 18410582764265571068 +21202864 24 18196943171126856721 +21304253 13 18341333370654452379 +21304303 172 18343304760722431011 +21421861 104 18195262228591788241 +21927370 108 17894923914420080866 +23419403 2 17900229165234713733 +23557571 272 18409729556422698430 +23559900 14 17388249307124555375 +23845131 108 17618225005714871601 +283562 15 18334573512420879618 +469060 322 17530684273464565164 +5104073 3 18269545062735162098 +5385378 56 17761218017967975587 +6004065 56 18194675097851768655 +6442390 28 17691976955402200113 +7399639 24 18129364021599625554 +7471813 234 18339643472569142559 +7808743 9 18266177219858608720 + +> +513.98 +11.74 +5.46 +1.42 +16.76 +5.32 +-0.39 +-11.71 +2.07 +-6.9 +0.01 +-0.22 +0.7 +-0.73 + +> +1052.917 + +> +299.8 + +> +2 +5 +10 + +$$$$ +43815 + -OEChem-09031415183D + + 44 47 0 1 0 0 0 0 0999 V2000 + 1.6246 4.9026 -0.1871 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3017 -1.8571 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3727 0.3262 -1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2213 0.3613 0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6671 -3.1817 -0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3480 -0.6677 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9253 -1.4793 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8087 -0.9861 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2557 -2.9711 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0394 -2.4899 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4314 -1.3243 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1531 0.8325 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7840 1.5936 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3453 1.4373 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6053 2.9704 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1668 2.8141 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5349 -1.3062 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7968 3.5808 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2750 -0.7777 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0193 -1.2903 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5073 -0.2365 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9918 -0.2163 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2707 -0.7364 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4569 0.7018 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7213 -1.0027 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4903 -1.1515 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0714 -0.5029 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4891 -0.5724 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6424 -3.4211 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0254 -3.5214 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0979 -2.6807 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4742 -2.8977 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1824 -1.8891 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2029 -0.2686 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2382 -2.8258 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6332 1.1301 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6602 0.8875 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3172 3.5675 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3214 3.2909 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9443 -0.7968 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4236 -1.7079 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6557 -0.7182 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3694 0.1957 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6078 1.7849 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 37 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 38 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 +M END +> +43815 + +> +0.8 + +> +1 +80 +37 +74 +66 +9 +21 +46 +77 +68 +55 +18 +16 +58 +10 +56 +38 +45 +35 +61 +28 +41 +29 +67 +13 +78 +50 +60 +14 +63 +4 +62 +57 +59 +39 +54 +11 +27 +44 +72 +64 +32 +75 +70 +19 +76 +33 +71 +17 +31 +2 +26 +12 +52 +20 +47 +3 +42 +34 +36 +15 +49 +65 +25 +30 +79 +5 +7 +53 +81 +69 +6 +40 +23 +48 +51 +43 +24 +8 +73 +22 + +> +30 +1 -0.19 +10 0.27 +11 0.28 +12 -0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 0.19 +19 -0.15 +2 -0.36 +20 -0.15 +21 0.08 +22 0.08 +23 -0.15 +24 0.56 +3 -0.36 +35 0.36 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.36 +40 0.15 +41 0.15 +42 0.15 +5 -0.9 +6 0.14 +9 0.27 + +> +5.8 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +5 3 4 21 22 24 rings +6 12 13 14 15 16 18 rings +6 17 19 20 21 22 23 rings +6 5 6 7 8 9 10 rings + +> +24 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000AB2700000001 + +> +63.5929 + +> +45.828 + +> +10165383 225 17687781584065605092 +10688039 33 18192710043012687766 +10937287 8 17762616587383328876 +11456790 92 17970069938163465873 +11545043 162 17385733474058783027 +11640471 11 17631445846579223678 +12166972 35 18131063818872415547 +12403259 327 17821996614852881314 +12633257 1 17896019087655998096 +12788726 201 18046062658421072290 +13004483 165 18193545676308737226 +13134695 92 18410852127581894862 +13583140 156 18334582369102438219 +14466204 15 18119240671464800795 +14713325 29 16321202070081540508 +14790565 3 18049158067189953932 +14866123 147 16533131170434191970 +151778 21 18192441972265151369 +15238133 3 18117286860534479759 +15295992 7 18187372017281501427 +15420108 30 17913744349774591826 +15463212 79 17257643951114737776 +15848702 68 18410011061189535780 +1601671 61 18411415146761006458 +17349148 13 17560799909861209979 +18335252 114 18195231232271768861 +18785283 64 18337112374904983907 +192875 21 18130507448792898827 +20567600 299 18343295968402701729 +20739085 24 18412818106407701738 +21033648 29 17604414242158470781 +21033650 10 15482130309534790163 +21315764 21 18411980282631911689 +21475661 188 18188197733471560501 +21641784 216 18121241791934719654 +21860390 5 18272091582312681030 +23175994 123 18263088716801669535 +23559900 14 18334576837094545827 +3052486 1 17902232208932212008 +345986 75 17463108172910785202 +469060 322 11814175934554430161 +474 4 18343017817893942147 +508706 21 17897433996603928389 +513202 73 17694792818009624134 +5252454 2 17980778338960828737 +57724786 102 18261120672861328669 +7399639 24 17614013201669716139 +7808743 9 17113543073696169692 +81228 2 17833280718469226234 +8509985 295 18335417928823977506 +9971528 1 18130786699029745542 +9981440 41 17835789069004962201 + +> +464.05 +9.22 +4.42 +1.44 +12.53 +4.39 +-0.18 +-1.72 +-0.31 +-6.93 +0.31 +0.5 +0.03 +0.29 + +> +1012.682 + +> +252.1 + +> +2 +5 +10 + +$$$$ +43507 + -OEChem-09031415183D + + 56 59 0 1 0 0 0 0 0999 V2000 + 0.3578 2.1374 -2.3202 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5973 -0.0319 -0.6670 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8392 1.8040 2.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8194 2.5622 2.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6591 1.4712 0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2903 0.3648 2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8871 -4.5983 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3603 -2.8999 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3440 2.3298 0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0656 1.7030 -0.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0371 -1.2352 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1229 0.9048 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3391 -3.0469 -1.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3354 -0.9598 -0.3972 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3818 0.3504 -0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8528 3.0373 -0.8331 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2627 2.7303 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5193 2.2176 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9596 1.9865 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8336 2.0166 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4245 2.3328 -1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3112 1.7290 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2139 1.1530 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3641 1.5186 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8552 0.1130 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6252 -0.9358 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9989 -2.0989 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9713 -0.7140 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3556 -0.0958 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5522 -2.3495 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7314 -3.0573 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7039 -1.6724 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0839 -2.8441 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6090 -2.5870 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2864 -3.3355 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5968 4.1034 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8538 3.6339 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7203 3.3594 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9400 1.6655 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7899 1.3767 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6867 2.0275 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8726 2.3143 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1190 -0.3398 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5395 0.6550 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1023 2.2939 3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4655 0.1954 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9654 -1.4256 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1285 -2.9610 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2625 -3.9759 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7568 -1.5063 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6544 -3.5904 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4244 -3.0994 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7325 -2.5623 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7656 -3.9720 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3406 -3.2046 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6677 -5.1130 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 24 1 0 0 0 0 + 4 45 1 0 0 0 0 + 5 23 2 0 0 0 0 + 6 24 2 0 0 0 0 + 7 35 1 0 0 0 0 + 7 56 1 0 0 0 0 + 8 35 2 0 0 0 0 + 9 16 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 29 2 0 0 0 0 + 13 30 1 0 0 0 0 + 13 54 1 0 0 0 0 + 13 55 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 43 1 0 0 0 0 + 25 44 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 2 0 0 0 0 + 27 30 1 0 0 0 0 + 27 31 2 0 0 0 0 + 28 32 1 0 0 0 0 + 28 46 1 0 0 0 0 + 30 47 1 0 0 0 0 + 30 48 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 49 1 0 0 0 0 + 32 33 2 0 0 0 0 + 32 50 1 0 0 0 0 + 33 51 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 52 1 0 0 0 0 + 34 53 1 0 0 0 0 +M END +> +43507 + +> +1.2 + +> +1 +27 +60 +80 +85 +61 +64 +33 +25 +58 +88 +68 +73 +19 +95 +69 +93 +15 +34 +44 +47 +29 +12 +94 +62 +91 +31 +86 +32 +43 +92 +82 +70 +78 +40 +59 +26 +41 +52 +8 +38 +17 +53 +2 +51 +87 +24 +76 +81 +66 +77 +75 +30 +4 +5 +39 +23 +83 +65 +56 +49 +6 +13 +45 +57 +46 +21 +36 +48 +35 +16 +74 +79 +54 +89 +9 +3 +71 +63 +55 +14 +50 +84 +37 +67 +22 +11 +20 +10 +72 +42 +7 +18 +90 +28 + +> +43 +1 -0.45 +10 -0.65 +11 0.31 +12 -0.34 +13 -0.99 +14 -0.42 +16 0.44 +17 0.28 +18 0.58 +19 0.12 +2 -0.29 +20 -0.28 +21 0.37 +22 0.37 +23 0.57 +24 0.71 +25 0.2 +26 -0.14 +27 -0.14 +28 -0.15 +29 0.24 +3 -0.57 +30 0.41 +31 -0.15 +32 -0.15 +33 -0.15 +34 0.32 +35 0.66 +4 -0.65 +40 0.37 +45 0.5 +46 0.15 +49 0.15 +5 -0.57 +50 0.15 +51 0.15 +54 0.36 +55 0.36 +56 0.5 +6 -0.57 +7 -0.65 +8 -0.57 +9 -0.39 + +> +11.6 + +> +16 +1 10 donor +1 13 cation +1 13 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 11 12 29 cation +3 4 6 24 anion +3 7 8 35 anion +4 9 16 17 18 rings +5 11 12 14 15 29 rings +6 1 9 16 19 20 21 rings +6 26 27 28 31 32 33 rings + +> +35 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000A9F300000001 + +> +81.1773 + +> +81.57 + +> +117089 54 17972042702336694491 +11991303 11 13767935641309933105 +12758862 65 17561081427929778082 +13347071 3 18339928228806681958 +1361 4 18336826501908188140 +13690498 29 17895468125310306181 +13782708 43 18410570721113872165 +14040221 299 18271526403272038823 +14068700 675 18272368663590770409 +14951699 99 10303816505239025843 +15019793 15 18123185976768222271 +15352257 5 18409729564817129487 +15419009 47 18334857204438880693 +15475509 35 18201995543100069744 +18603816 31 18337403668809943569 +19841028 212 18408882911400409546 +2838139 119 8358252622851071508 +4169191 19 9583523109942962851 +439807 62 18335701619945440054 +5718773 13 18335979779766599660 +7970288 3 18408601474186874069 + +> +657.9 +20.75 +5.03 +1.76 +0.61 +3.59 +0.5 +23.36 +-0.58 +1.7 +0.08 +0.31 +-1.09 +-0.14 + +> +1382.192 + +> +372.2 + +> +2 +5 +10 + +$$$$ +37768 + -OEChem-09031415183D + + 83 85 0 1 0 0 0 0 0999 V2000 + -0.2481 -1.5435 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0143 1.2262 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6187 0.4791 2.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7154 -3.6608 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9669 3.0045 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3871 -2.6479 -2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5554 0.0746 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3071 -3.3663 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0786 2.2906 -1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4770 4.6550 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4438 -1.5561 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6527 -3.7443 3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8243 -1.3551 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3036 -0.6804 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5248 2.2729 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1638 -3.6565 -2.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5372 5.4195 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2986 2.8934 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9202 -1.0504 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2427 1.4238 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9786 -0.7591 -0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5548 0.1783 1.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3141 1.7359 -0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6412 0.4919 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1857 -2.9586 -0.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0964 1.6431 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9272 -3.3750 -1.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4343 -3.1227 -1.3342 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4606 1.4101 0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9594 -3.7821 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7099 2.3830 -0.9905 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1001 -3.3866 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4360 3.8217 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0719 3.9387 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4357 -1.0908 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4938 -4.1564 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8458 5.3284 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7132 -0.8806 0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9422 0.5901 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0680 1.5124 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3060 -1.8138 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2011 2.2954 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0009 -1.5892 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3098 -0.0930 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9222 2.5018 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7665 0.2667 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4566 0.7186 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8563 -3.2821 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0762 1.0334 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3970 -0.2830 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7599 -4.4451 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6251 -2.0454 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2503 1.5445 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2996 3.1249 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1901 2.5414 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9521 -4.8736 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1116 2.1137 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2084 -2.3168 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3290 1.2160 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2341 4.1580 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2718 3.7447 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5346 -3.9635 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3500 -5.2328 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9200 6.0939 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6075 5.5441 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1545 -3.4350 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8396 -3.1950 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6351 -1.4860 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5562 -2.8739 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3704 -0.5141 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3113 -2.4018 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6353 2.5131 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7520 4.3864 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8726 0.6593 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1400 0.9504 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4631 4.7238 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4383 6.3289 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9182 -4.2477 4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5985 -1.3396 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1634 1.4714 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9062 1.1938 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3280 3.4922 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5117 3.2180 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 59 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 69 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 70 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 71 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 72 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 73 1 0 0 0 0 + 11 35 2 0 0 0 0 + 12 36 1 0 0 0 0 + 12 78 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 79 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 50 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 54 1 0 0 0 0 + 15 55 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 66 1 0 0 0 0 + 16 67 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 76 1 0 0 0 0 + 17 77 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 82 1 0 0 0 0 + 18 83 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 48 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 51 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 53 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 56 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 57 1 0 0 0 0 + 32 36 1 0 0 0 0 + 32 58 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 60 1 0 0 0 0 + 34 37 1 0 0 0 0 + 34 61 1 0 0 0 0 + 35 38 1 0 0 0 0 + 36 62 1 0 0 0 0 + 36 63 1 0 0 0 0 + 37 64 1 0 0 0 0 + 37 65 1 0 0 0 0 + 38 39 1 0 0 0 0 + 38 68 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 74 1 0 0 0 0 + 39 75 1 0 0 0 0 + 40 80 1 0 0 0 0 + 40 81 1 0 0 0 0 +M END +> +37768 + +> +1.2 + +> +1 +19 +17 +27 +25 +16 +24 +20 +14 +28 +10 +11 +18 +8 +23 +26 +4 +21 +6 +22 +2 +7 +3 +13 +12 +9 +5 +15 + +> +55 +1 -0.56 +10 -0.68 +11 -0.57 +12 -0.68 +13 -0.68 +14 -0.73 +15 -0.99 +16 -0.99 +17 -0.99 +18 -0.99 +19 0.28 +2 -0.56 +20 0.28 +21 0.3 +22 0.28 +23 0.27 +25 0.56 +26 0.56 +27 0.28 +28 0.27 +29 0.28 +3 -0.68 +30 0.28 +31 0.28 +32 0.28 +33 0.28 +34 0.28 +35 0.57 +36 0.28 +37 0.27 +38 0.34 +4 -0.56 +40 0.27 +5 -0.56 +50 0.37 +54 0.36 +55 0.36 +59 0.4 +6 -0.68 +66 0.36 +67 0.36 +69 0.4 +7 -0.68 +70 0.4 +71 0.4 +72 0.4 +73 0.4 +76 0.36 +77 0.36 +78 0.4 +79 0.4 +8 -0.68 +82 0.36 +83 0.36 +9 -0.68 + +> +14.6 + +> +33 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 12 acceptor +1 12 donor +1 13 acceptor +1 13 donor +1 14 donor +1 15 cation +1 15 donor +1 16 cation +1 16 donor +1 17 cation +1 17 donor +1 18 cation +1 18 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +6 19 20 21 22 23 24 rings +6 4 25 27 28 30 32 rings +6 5 26 29 31 33 34 rings + +> +40 + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000938800000001 + +> +86.011 + +> +167.635 + +> +11578080 2 17344902130139571610 +11991303 11 18335140851888159190 +12156800 1 17982695711178108235 +12160290 23 18125753203226730050 +12422481 6 17911558464001546890 +12788726 201 18264193863452924978 +13150687 139 18196372507507429470 +13757389 114 18267603316520715652 +14790565 3 18122906417641577388 +15200665 1 18340765958119578714 +15276724 80 18268713981724573102 +15463212 79 18189049811463266265 +15484559 13 17835240039341220982 +15664445 248 16612237733417051374 +15775530 1 17773294928811890072 +16993438 75 18412546500611956079 +18365409 1 18411133598485191501 +20587220 46 14538547288745054837 +23576562 1 18336281093872738044 +3493558 16 18263367044037176028 +376196 1 18051978017470800830 +38695281 34 18121218675624439004 +4058900 60 17903362511185840148 +5171179 24 17771893098446038576 +563151 97 17904763280215098220 +79837 15 18265628592993391760 + +> +721.98 +10.99 +8.01 +2.02 +21.52 +3.56 +0.58 +2.96 +-2.83 +-11.68 +1.14 +-1.51 +-2.12 +1.37 + +> +1478.064 + +> +408.6 + +> +2 +5 +10 + +$$$$ +37393 + -OEChem-09031415183D + + 63 65 0 1 0 0 0 0 0999 V2000 + 2.4511 -4.8799 0.4851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9321 -2.0128 0.1235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6809 5.1090 -0.6892 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3977 4.4659 0.4697 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3796 4.1885 -1.6870 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5633 -2.4713 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0292 -0.3897 0.7007 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3707 -1.4299 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8581 -1.2062 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2438 -1.2191 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.3397 -0.8468 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 0.8362 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2446 -1.0414 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1808 -1.7917 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3182 2.0452 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8448 0.2112 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2599 0.3206 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0163 -2.1912 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0587 -0.8696 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4118 -2.1238 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5383 -2.2985 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4869 3.3353 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0370 1.3538 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7949 1.6238 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9801 2.7519 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4763 -0.8817 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6008 2.6167 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1627 -3.3041 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3911 -3.2118 -2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6009 4.5478 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2111 -2.0628 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5539 -3.2746 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5952 4.1009 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7489 -1.4511 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5530 -2.4350 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5896 -0.2781 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4131 -2.0187 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7427 -0.4893 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8973 -1.3350 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9632 -0.0116 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0160 0.7680 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2830 1.0181 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5630 -2.6607 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6726 -1.2657 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4322 2.1295 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1809 1.9401 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5130 -3.1430 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0435 -2.8442 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1786 -1.4505 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3840 3.2692 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6309 3.4716 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0465 1.3257 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8706 1.7815 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2403 -2.4423 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0326 0.0461 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0528 3.4794 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9174 -2.6857 -3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7829 -4.0889 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3735 -3.5616 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7039 4.6605 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7202 5.4585 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4667 4.4602 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1274 -4.1930 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 54 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 24 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 47 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 26 1 0 0 0 0 + 20 28 1 0 0 0 0 + 21 29 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 30 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 27 2 0 0 0 0 + 23 52 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 53 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 33 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 28 32 2 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 30 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 63 1 0 0 0 0 +M END +> +37393 + +> +1 + +> +1 +105 +17 +116 +104 +100 +69 +106 +79 +88 +92 +11 +123 +78 +14 +87 +41 +74 +121 +113 +110 +66 +99 +28 +132 +57 +124 +56 +85 +52 +129 +97 +76 +55 +102 +108 +77 +20 +61 +63 +42 +96 +18 +53 +33 +9 +60 +16 +131 +120 +71 +107 +89 +98 +47 +43 +22 +101 +83 +84 +50 +70 +118 +44 +59 +122 +125 +21 +30 +3 +65 +109 +26 +51 +34 +72 +94 +15 +80 +36 +67 +73 +23 +103 +68 +12 +39 +112 +27 +54 +95 +62 +49 +135 +115 +75 +5 +133 +117 +81 +8 +58 +45 +35 +64 +114 +111 +130 +40 +37 +86 +7 +25 +119 +93 +31 +91 +38 +90 +2 +32 +6 +128 +127 +19 +24 +29 +126 +46 +48 +13 +134 +82 +10 +4 + +> +29 +1 -0.18 +10 0.42 +11 0.27 +12 0.27 +13 -0.14 +18 -0.15 +2 -0.18 +23 -0.15 +24 -0.15 +25 -0.14 +26 -0.15 +27 -0.15 +28 0.18 +3 -0.34 +31 0.18 +32 -0.15 +33 1.16 +4 -0.34 +47 0.15 +5 -0.34 +52 0.15 +53 0.15 +54 0.4 +55 0.15 +56 0.15 +6 -0.68 +63 0.15 +7 -0.81 +8 0.27 + +> +11 + +> +8 +1 29 hydrophobe +1 30 hydrophobe +1 6 acceptor +1 6 donor +1 7 cation +6 13 16 17 18 19 20 rings +6 16 17 23 24 25 27 rings +6 19 20 26 28 31 32 rings + +> +33 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000921100000001 + +> +75.4576 + +> +40.644 + +> +10411042 1 18336825291498134786 +10622 236 18271230652536159639 +1100329 8 18263936431513382592 +11331351 85 17986405386137105810 +11513181 2 18271820020542463245 +12107183 9 18195819462033669633 +12166972 35 18272368685007708235 +12403260 363 18413671327198799035 +12788726 201 17682125374641761098 +13140716 1 18046913951072391290 +13540713 4 17678183908845222619 +138480 1 18335991904427718648 +13911987 19 17758965105663477813 +14068700 675 18272368646706079626 +14466204 15 18264496070172956899 +14790565 3 18119267275025638324 +15439362 3 18120371223285630564 +15664445 248 18268453282000890046 +15705408 1 18336276699113580412 +15927050 60 17833846232892734814 +16087824 20 17831025623988954769 +19319366 153 17981320411246919237 +21033648 29 17915725514249237850 +2132832 1 18341885303937820003 +23559900 14 18334859458490122723 +24771293 8 18342454838434899898 +3380486 145 18047209452763256040 +3388396 114 18196934594600042741 +4015057 19 18333735732147825235 +6004065 56 18335978753006490594 +6086070 43 17970043605207134071 +6371009 1 18266452298906803329 +79837 15 17400369335323638304 +9981440 41 17832148594611128856 + +> +650.19 +14.61 +7.22 +1.34 +9.08 +7.63 +0.37 +-9.42 +1.94 +-1.02 +1.83 +2.52 +-0.53 +-5.05 + +> +1356.529 + +> +374.1 + +> +2 +5 +10 + +$$$$ +37175 + -OEChem-09031415183D + + 33 34 0 1 0 0 0 0 0999 V2000 + -1.4105 -0.3032 -2.7265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6149 -0.8460 0.5899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7048 1.0669 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5684 -1.1647 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5501 -1.3973 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3054 -0.1873 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1322 -1.3023 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1721 -0.3508 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0226 -0.4124 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6955 -0.4424 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4257 -0.4821 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2736 -1.6987 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0554 2.1482 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3966 -0.5656 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0692 -0.5955 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9199 -0.6571 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6518 -0.6396 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5070 3.4237 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1267 4.4063 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6241 -0.1672 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9907 -1.3111 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8412 -2.2889 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0550 -0.3839 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1141 0.0392 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8192 -2.2909 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2881 2.1387 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0313 2.1130 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0616 -0.6138 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4634 -0.6625 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6022 -0.2451 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3115 3.5536 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4284 5.3113 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3437 4.3277 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 12 2 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 17 2 0 0 0 0 + 11 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 31 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 +M END +> +37175 + +> +0.8 + +> +1 +13 +14 +48 +64 +57 +39 +35 +54 +55 +18 +29 +26 +51 +30 +20 +58 +15 +17 +9 +19 +8 +52 +59 +42 +3 +31 +16 +50 +49 +22 +37 +7 +34 +56 +62 +2 +40 +23 +65 +4 +38 +21 +61 +36 +12 +47 +45 +10 +44 +27 +41 +11 +63 +32 +25 +46 +60 +6 +33 +28 +43 +5 +24 +53 + +> +28 +1 -0.18 +10 -0.15 +11 -0.3 +12 0.04 +13 0.42 +14 -0.15 +15 -0.15 +16 0.18 +17 0.08 +18 -0.29 +19 -0.3 +2 -0.18 +23 0.15 +24 0.15 +25 0.15 +28 0.15 +29 0.15 +3 -0.56 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 0.05 +5 -0.57 +6 0.42 +7 0.26 +8 -0.14 +9 0.18 + +> +6 + +> +5 +1 19 hydrophobe +1 3 acceptor +3 4 5 12 cation +5 4 5 11 12 17 rings +6 8 9 10 14 15 16 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000913700000001 + +> +37.7601 + +> +25.371 + +> +10756046 70 17988360489805097605 +12119455 92 11239994542685109011 +121448 382 10809642436009575161 +12236239 1 17632577158540848875 +12553582 1 18340193125182801198 +12707595 3 18261386767180064874 +12788726 201 18045495309745692232 +13911987 19 18333450967526657806 +17357779 13 18340471288713164524 +17980427 23 17846511292357946825 +1813 80 18200888304693791996 +18785283 64 18044939223134321721 +200 152 18040715831747839026 +21033648 29 17560505210837944707 +21041028 32 18411139130160857949 +21061003 4 18334295374801874091 +21304303 282 17034679021993741316 +23175994 123 18335424556169141433 +23419403 2 18041544944892668949 +23557571 272 18264776463124058822 +23558518 356 17256507639890183951 +23559900 14 18337106882391126499 +23566358 27 18122625226196005615 +23598291 2 17987790938339132167 +266924 1 17484791963896702991 +314173 85 18412267199009802426 +3286 77 18260551168982602527 +59554788 281 15338852983900538407 +621550 34 18130499752754985402 +621550 5 17822015306777081813 +6992083 37 17775280577728042903 +7364860 26 18266179624243969193 +81228 2 18120373155683472528 +9981440 41 13627803000034164142 + +> +378.92 +8.7 +3.15 +1.56 +1.34 +6.45 +0.95 +-6.18 +-1.66 +-3.1 +0.08 +1.01 +-0.37 +0.32 + +> +777.656 + +> +220.9 + +> +2 +5 +10 + +$$$$ +36294 + -OEChem-09031415183D + + 69 71 0 1 0 0 0 0 0999 V2000 + -1.2780 0.8560 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3281 0.2231 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0859 3.4021 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5805 0.5749 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4581 -0.6662 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6948 -0.0750 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1878 -3.0625 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1270 -3.4409 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3429 0.4205 -2.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3178 4.3683 1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4682 3.6946 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0806 -1.8346 -2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7581 -2.7574 2.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6353 -0.0434 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9413 2.1904 0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4012 1.6212 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0113 2.1218 -1.1918 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3252 2.9211 1.2404 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0418 2.3457 0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0834 2.3833 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5997 0.7908 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0923 -0.5365 -1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6930 -0.3100 2.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4766 -1.9276 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5221 -1.6955 1.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5029 -1.8579 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4114 -0.6632 -0.7631 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5942 -2.7610 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0495 -2.7955 0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6207 -1.3769 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4884 -0.7139 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1122 -1.3959 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8522 2.7177 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0522 1.8062 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4597 1.4385 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9378 2.7391 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9360 1.7920 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5309 2.9612 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9810 1.3606 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8535 1.7363 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0978 -0.0502 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6761 -0.2597 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0432 -2.4419 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4894 -1.8182 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5276 -1.9424 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4381 -0.6444 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2358 -3.7849 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9609 -2.3515 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2733 4.7026 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0529 4.8382 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1618 3.6426 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9288 4.1405 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6392 -3.3780 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1064 -0.8313 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6235 3.3032 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4885 -0.6751 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3987 -1.6171 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6629 -1.9055 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3005 -1.9338 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2862 -2.7668 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0172 -1.3174 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5944 -3.6656 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0840 -2.6720 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8657 0.7995 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2861 -2.9773 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7573 -4.3343 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6445 -0.0800 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4812 0.4643 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0385 0.3697 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 55 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 64 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 65 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 66 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 69 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 49 1 0 0 0 0 + 10 50 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 51 1 0 0 0 0 + 11 52 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 60 1 0 0 0 0 + 12 61 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 62 1 0 0 0 0 + 13 63 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 67 1 0 0 0 0 + 14 68 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 44 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 53 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 54 1 0 0 0 0 + 31 56 1 0 0 0 0 + 31 57 1 0 0 0 0 + 32 58 1 0 0 0 0 + 32 59 1 0 0 0 0 +M END +> +36294 + +> +1 + +> +1 +104 +73 +70 +23 +65 +66 +79 +54 +31 +68 +72 +49 +82 +91 +27 +46 +87 +48 +74 +19 +62 +105 +32 +58 +53 +3 +100 +89 +37 +28 +94 +36 +88 +86 +4 +39 +41 +80 +84 +101 +63 +47 +20 +6 +96 +76 +102 +90 +64 +57 +11 +75 +22 +25 +35 +81 +12 +92 +95 +13 +56 +98 +29 +45 +42 +52 +7 +97 +55 +9 +77 +2 +59 +5 +24 +67 +83 +26 +103 +78 +33 +30 +14 +44 +16 +71 +61 +69 +17 +8 +60 +93 +99 +10 +18 +51 +15 +38 +43 +34 +40 +50 +21 +85 +106 + +> +45 +1 -0.56 +10 -0.99 +11 -0.99 +12 -0.99 +13 -0.99 +14 -0.99 +15 0.28 +16 0.28 +17 0.28 +18 0.27 +19 0.27 +2 -0.56 +21 0.56 +22 0.56 +23 0.28 +24 0.27 +25 0.27 +26 0.28 +27 0.28 +29 0.28 +3 -0.68 +30 0.28 +31 0.28 +32 0.27 +4 -0.56 +49 0.36 +5 -0.56 +50 0.36 +51 0.36 +52 0.36 +55 0.4 +6 -0.68 +60 0.36 +61 0.36 +62 0.36 +63 0.36 +64 0.4 +65 0.4 +66 0.4 +67 0.36 +68 0.36 +69 0.4 +7 -0.68 +8 -0.68 +9 -0.68 + +> +9.6 + +> +27 +1 1 acceptor +1 10 cation +1 10 donor +1 11 cation +1 11 donor +1 12 cation +1 12 donor +1 13 cation +1 13 donor +1 14 cation +1 14 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +6 15 16 17 18 19 20 rings +6 4 21 23 25 26 27 rings +6 5 22 24 28 29 30 rings + +> +32 + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00008DC600000001 + +> +64.2958 + +> +137.139 + +> +11007060 377 17626676251708249296 +12156800 1 17253941465961342147 +12160290 23 17689457995605803580 +12553582 1 18197801949600223951 +12788726 201 18053958250902932865 +13140716 1 18339379537853701488 +133893 2 18266757937532551145 +14081887 123 18198627631720500090 +14787075 74 18409172121602534214 +20600515 1 18115886112811792772 +21421861 104 18124349114083245440 +23419403 2 17054094331391800529 +23559900 14 18263351628934884645 +238 59 18056473091925491237 +3027735 51 17465657888872418887 +3459 83 11891599210129594264 +35225 105 17397267131437036666 +392239 28 18413110537909314234 +463206 1 18340211915590745019 +469060 322 17200193051139493958 +513532 50 17613384071161141869 +550186 7 16013825781384600348 + +> +580.82 +8.19 +4.85 +2.26 +2.59 +2.72 +0.17 +-5.91 +-0.34 +1.76 +0.78 +-2.11 +-0.4 +0.15 + +> +1191.279 + +> +328.6 + +> +2 +5 +10 + +$$$$ +31772 + -OEChem-09031415183D + + 32 33 0 1 0 0 0 0 0999 V2000 + 4.4191 -0.7426 0.0505 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3867 0.0596 0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8241 -1.9459 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8563 0.3545 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1495 -0.5566 -0.2472 O 0 5 0 0 0 0 0 0 0 0 0 0 + -5.3064 0.7828 1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7167 0.7774 0.4820 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6672 0.1785 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1508 -0.0085 0.3045 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.7394 1.3781 -0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5764 0.3143 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1057 -1.1750 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3178 0.0542 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1054 2.3361 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4782 0.4952 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7265 -0.0450 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9599 -0.9087 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3657 -1.0686 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8651 -0.2796 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4043 1.9888 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9570 -0.3279 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3489 0.7736 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5658 -1.6694 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4623 -1.8992 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5326 -0.2547 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9665 0.7360 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4627 1.8103 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5027 3.0985 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8820 2.8551 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5609 1.1960 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2319 -1.3762 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9377 -1.6842 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 15 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 32 1 0 0 0 0 +M CHG 2 5 -1 9 1 +M END +> +31772 + +> +0.6 + +> +7 +49 +43 +14 +24 +33 +68 +8 +37 +52 +45 +17 +5 +51 +20 +23 +66 +26 +12 +19 +60 +15 +6 +57 +1 +58 +27 +67 +64 +50 +4 +25 +3 +54 +61 +53 +21 +35 +13 +28 +18 +56 +2 +10 +65 +16 +29 +41 +69 +42 +39 +70 +38 +47 +55 +32 +44 +31 +34 +36 +48 +11 +22 +59 +9 +30 +62 +46 +40 +71 +63 + +> +21 +1 1.09 +10 0.27 +11 0.11 +12 0.11 +13 0.27 +15 0.47 +16 0.05 +17 -0.15 +18 -0.15 +19 0.22 +2 -0.65 +3 -0.65 +30 0.06 +31 0.15 +32 0.15 +4 -0.28 +5 -0.52 +6 -0.52 +7 -0.49 +8 -0.5 +9 0.96 + +> +4 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 8 acceptor +5 4 16 17 18 19 rings +6 1 7 10 11 12 13 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +1 + +> +0 + +> +1 + +> +1 + +> +00007C1C00000007 + +> +25.9599 + +> +45.783 + +> +10366900 7 16008749104412985001 +11287383 113 14851608777694834202 +11405975 8 17346594222731655435 +11796584 16 17489874847233210518 +12236239 1 18413672409087459129 +12553582 1 18114730569336175762 +12730499 353 16370732534390930464 +128620 24 12685091475511810531 +13167823 11 18336546118291293135 +13533116 47 10951783961969294661 +14251718 22 12468363453121813827 +14386348 63 15769781268395495868 +14528608 73 7925908175420508790 +15375358 24 14908184157223968693 +17834072 33 10809342247749339273 +17844677 252 17530965787280916533 +1813 80 18261960652468258268 +18186145 218 17822282530830582417 +19784866 140 17603585180099359880 +20279233 1 14979679926616261125 +20645477 56 15052012386182496713 +20645477 70 18186803599628827950 +21618674 57 17132115732085830491 +221357 26 17385999559566226957 +23402539 116 16415472736668003041 +23557571 272 15841286865010955488 +23558518 356 16738060879749934952 +23559900 14 14273459206054879879 +23590187 302 17458063763964875028 +3004659 81 18059866073044823372 +3060560 45 17748821930466101154 +34797466 226 14490484049160822762 +351380 180 14764347132889628619 +351380 3 18409445865021199922 +3545911 37 11600005478762307852 +42 15 17704069590447880230 +465052 167 18335426772135396111 +4990 188 16298383544075619282 +5104073 3 17131549561228931075 +522135 26 18040432200549384880 +5281201 14 17240197729280084228 +5374978 207 15267344028388616698 +542803 24 18412546522134057545 +573450 72 17918270969951635927 +7495541 125 16081090389709609792 +90127 26 17603302661709775861 +9971528 1 18411133645782701780 + +> +350.57 +12.85 +1.52 +1.31 +10.65 +0.72 +-0.03 +-3.05 +-0.42 +-2.13 +0.41 +0.04 +-0.16 +-0.73 + +> +719.168 + +> +203.8 + +> +2 +5 +10 + +$$$$ +31703 + -OEChem-09031415183D + + 68 72 0 1 0 0 0 0 0999 V2000 + 2.0740 1.0066 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2445 1.6508 -0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0349 -1.3652 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5895 3.8110 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6655 1.6386 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2992 -3.3821 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3431 -3.1472 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8276 -5.0617 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1383 2.0022 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7461 -2.8543 1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6351 2.5221 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2968 4.5645 1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6090 0.0585 -1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6363 -2.0367 -0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6414 -1.0601 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2578 -2.6820 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2623 -0.4430 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1046 -1.7139 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8665 2.0178 -0.8265 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6963 3.3367 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3803 3.2687 1.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8397 2.8189 1.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8949 1.5046 0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8554 0.4001 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6679 -3.1074 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1709 -2.1281 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1203 -0.0182 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2784 -1.2832 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3253 1.0525 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8228 -4.1223 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2787 0.8870 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6078 -1.7429 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6096 0.4269 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7686 -0.8424 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7171 1.2717 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0351 -1.2675 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9775 0.8442 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1362 -0.4226 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3754 3.5973 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4732 0.5128 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4029 -1.6100 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6421 -0.6387 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2076 -3.1375 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1221 -3.4710 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5235 2.2096 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6305 3.5626 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1429 4.1454 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8539 2.5354 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2991 2.6903 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3927 0.7187 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7768 -1.8973 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3183 0.0691 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8391 1.7280 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9048 0.9770 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3245 4.8678 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7891 5.2687 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8911 -4.6756 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0998 -3.6319 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5329 3.6195 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2409 1.9442 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6243 -3.9798 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1850 -2.2504 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6742 -4.5844 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8431 1.4929 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1186 -0.7531 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2810 3.8323 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0938 4.4757 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5591 3.3596 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 51 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 59 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 60 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 61 1 0 0 0 0 + 7 25 2 0 0 0 0 + 8 30 1 0 0 0 0 + 8 63 1 0 0 0 0 + 9 31 2 0 0 0 0 + 10 32 2 0 0 0 0 + 11 35 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 55 1 0 0 0 0 + 12 56 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 24 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 27 2 0 0 0 0 + 25 30 1 0 0 0 0 + 26 28 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 32 1 0 0 0 0 + 29 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 29 54 1 0 0 0 0 + 30 57 1 0 0 0 0 + 30 58 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 34 1 0 0 0 0 + 33 34 2 0 0 0 0 + 33 35 1 0 0 0 0 + 34 36 1 0 0 0 0 + 35 37 2 0 0 0 0 + 36 38 2 0 0 0 0 + 36 62 1 0 0 0 0 + 37 38 1 0 0 0 0 + 37 64 1 0 0 0 0 + 38 65 1 0 0 0 0 + 39 66 1 0 0 0 0 + 39 67 1 0 0 0 0 + 39 68 1 0 0 0 0 +M END +> +31703 + +> +1 + +> +1 +11 +6 +3 +12 +8 +10 +5 +7 +9 +4 +2 + +> +46 +1 -0.56 +10 -0.57 +11 -0.36 +12 -0.99 +13 0.42 +14 0.34 +16 0.14 +17 -0.14 +18 -0.14 +19 0.56 +2 -0.56 +21 0.27 +22 0.28 +23 0.28 +24 0.08 +25 0.45 +26 0.08 +27 0.09 +28 0.09 +3 -0.68 +30 0.34 +31 0.4 +32 0.4 +33 0.09 +34 0.09 +35 0.08 +36 -0.15 +37 -0.15 +38 -0.15 +39 0.28 +4 -0.68 +5 -0.53 +51 0.4 +55 0.36 +56 0.36 +59 0.4 +6 -0.53 +60 0.45 +61 0.45 +62 0.15 +63 0.4 +64 0.15 +65 0.15 +7 -0.57 +8 -0.68 +9 -0.57 + +> +7 + +> +21 +1 1 acceptor +1 10 acceptor +1 11 acceptor +1 12 cation +1 12 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 donor +1 6 donor +1 7 acceptor +1 8 acceptor +1 8 donor +1 9 acceptor +6 13 14 15 16 17 18 rings +6 17 18 24 26 27 28 rings +6 2 19 20 21 22 23 rings +6 27 28 31 32 33 34 rings +6 33 34 35 36 37 38 rings + +> +39 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +81 + +> +00007BD700000001 + +> +124.645 + +> +106.712 + +> +10050765 1 18410855473657363095 +10319926 262 18262795306200423392 +10439779 11 18411976949557707664 +1100329 8 17763745387036531444 +11456790 92 17973171621383136569 +11578080 2 18270965755842483259 +12128747 34 18408325458350992933 +12166972 35 18200310996675737043 +12422481 6 18115023142239243368 +12741549 16 17843391887575510538 +12788726 201 17762631594906455182 +12857493 111 17476643079323386086 +12925494 130 18410569553537428025 +131258 43 17486514611488440878 +13140716 1 18261675857592733711 +13383668 362 18333729143647212610 +13540713 4 18114169792852491197 +13757389 114 17183923891469300604 +14068700 686 18051980517068472779 +14790565 3 17902242435460652652 +14955137 171 18124030135520716510 +15351339 4 18340764836938306273 +15927050 60 18268429208145122022 +16112460 7 18198353853368005873 +21033648 29 17983848163158415008 +21792934 111 18187087235707480297 +22149856 69 18189922897770344739 +22182313 1 17894899724895368527 +22311459 1 18192155008768408789 +22889206 1 18334007277403176170 +23559900 14 18339075986961646259 +244849 19 17968680283492199259 +249999 5 18411699894249693006 +3178227 256 18412258463811570608 +3411729 13 18409166640934159586 +350125 39 18188217489941184087 +4073 2 18187374254474302195 +4093350 32 17632025173301142663 +4144715 1 18261682497533195275 +4340502 62 18410295843127560125 +5104073 3 18262245430717911777 +5109719 28 18196665204890851457 +5265222 85 17975988871365112788 +5385378 56 18411699911382122056 +59755656 215 18409733971680461084 +6086070 43 18198633137768203671 +6697151 62 18049979130964112863 +6703917 75 18120108418685334348 +9896288 288 17615119319637915786 + +> +733.06 +16.36 +5.82 +1.19 +14.46 +0.61 +0.05 +-6.73 +3.04 +-9.19 +1.91 +-0.67 +-0.39 +2.61 + +> +1621.742 + +> +385.7 + +> +2 +5 +10 + +$$$$ +30323 + -OEChem-09031415183D + + 67 71 0 1 0 0 0 0 0999 V2000 + 2.2517 0.7313 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4607 1.2284 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0581 -1.6787 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9337 3.3192 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4387 1.5169 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3930 -3.4227 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2652 -3.5777 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8852 2.0391 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8031 -2.7393 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3454 2.7178 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6875 4.2360 1.9354 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7316 -0.1993 -1.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6223 -2.3404 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6925 -1.3827 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2055 -2.8957 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3545 -0.6091 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1156 -1.8594 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1080 1.6822 -0.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0183 3.0196 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6919 2.9280 1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1209 2.3859 1.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0964 1.0596 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7078 0.3005 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5856 -3.4765 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1848 -2.1871 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9979 -0.0318 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2367 -1.2766 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4966 0.5151 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6801 -4.4831 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0967 0.9419 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5938 -1.6458 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4553 0.5723 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6954 -0.6767 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5073 1.4826 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9874 -1.0158 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7934 1.1407 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0331 -0.1058 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0220 3.7871 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6279 0.2486 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4234 -1.9297 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7181 -1.0269 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1247 -3.3350 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0234 -3.6846 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7812 1.8807 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9683 3.3136 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5167 3.7903 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1186 2.2380 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5680 2.2426 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5440 0.3148 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7705 -2.1869 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4297 -0.4725 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0541 1.1474 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0670 0.4165 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7360 4.6000 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2247 4.9000 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9920 -4.0053 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7299 -5.0036 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4368 -5.2300 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8629 3.0709 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4845 1.7673 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7554 -4.0666 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1999 -1.9812 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6164 1.8406 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0353 -0.3696 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9131 4.0859 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6843 4.6380 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2244 3.5085 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 50 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 59 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 60 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 61 1 0 0 0 0 + 7 24 2 0 0 0 0 + 8 30 2 0 0 0 0 + 9 31 2 0 0 0 0 + 10 34 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 54 1 0 0 0 0 + 11 55 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 23 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 26 2 0 0 0 0 + 24 29 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 28 53 1 0 0 0 0 + 29 56 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 30 32 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 33 2 0 0 0 0 + 32 34 1 0 0 0 0 + 33 35 1 0 0 0 0 + 34 36 2 0 0 0 0 + 35 37 2 0 0 0 0 + 35 62 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 63 1 0 0 0 0 + 37 64 1 0 0 0 0 + 38 65 1 0 0 0 0 + 38 66 1 0 0 0 0 + 38 67 1 0 0 0 0 +M END +> +30323 + +> +1 + +> +1 +6 +8 +3 +7 +4 +5 +2 + +> +44 +1 -0.56 +10 -0.36 +11 -0.99 +12 0.42 +13 0.34 +15 0.14 +16 -0.14 +17 -0.14 +18 0.56 +2 -0.56 +20 0.27 +21 0.28 +22 0.28 +23 0.08 +24 0.45 +25 0.08 +26 0.09 +27 0.09 +29 0.06 +3 -0.68 +30 0.4 +31 0.4 +32 0.09 +33 0.09 +34 0.08 +35 -0.15 +36 -0.15 +37 -0.15 +38 0.28 +4 -0.68 +5 -0.53 +50 0.4 +54 0.36 +55 0.36 +59 0.4 +6 -0.53 +60 0.45 +61 0.45 +62 0.15 +63 0.15 +64 0.15 +7 -0.57 +8 -0.57 +9 -0.57 + +> +6 + +> +19 +1 1 acceptor +1 10 acceptor +1 11 cation +1 11 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 donor +1 6 donor +1 7 acceptor +1 8 acceptor +1 9 acceptor +6 12 13 14 15 16 17 rings +6 16 17 23 25 26 27 rings +6 2 18 19 20 21 22 rings +6 26 27 30 31 32 33 rings +6 32 33 34 35 36 37 rings + +> +38 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +54 + +> +0000767300000001 + +> +127.0051 + +> +96.551 + +> +10050765 1 18410855460714490879 +10319926 262 18262796392948312664 +10439779 11 18411413982429704928 +1100329 8 17692252933306191984 +11578080 2 18342741857676430059 +12128747 34 18336268946597298861 +12166972 35 18129098914157789131 +12422481 6 18114178700145014532 +12857493 111 17332526774534992678 +12925494 130 18338230467253223473 +131258 43 17485949449632279734 +13140716 1 18189336771345549855 +13757389 114 17400378131406124276 +14068700 686 18124318469402202851 +14790565 3 17974018541652766324 +14955137 171 18053380998840583862 +15927050 60 18340485681101666070 +16112460 7 18126576621868067433 +17913733 40 18343023332246588267 +21033648 144 18261105232659323183 +21033648 29 18055904640552208320 +21792934 111 18186805747814245225 +22122407 14 17274277152740182121 +22149856 69 18117303431789490945 +22182313 1 17822280263172558783 +22889206 1 18260541187453052306 +23559900 14 18334581191900967479 +244849 19 17968681365781779331 +2838139 119 18272644679737965821 +3178227 256 18411695500999465288 +3298306 158 18270960253693919096 +3411729 13 18408885153088527250 +34797466 226 17917720071982571479 +350125 39 18116159882960403423 +4073 2 18187655716566123971 +4093350 32 17632024060915240431 +4144715 1 18335148544491389715 +4340502 62 18410295825894819972 +5104073 3 18261682467832089841 +5109719 28 18269003157235027136 +5265222 85 18048327931816106060 +5385378 56 18412263947946432008 +59755656 215 18409735054054255292 +6086070 43 18198632021066092207 +9896288 288 17686896525320662162 + +> +718.35 +16.21 +5.37 +1.2 +11.26 +0.39 +0.07 +-9.07 +3.14 +-6.44 +1.5 +-0.7 +-0.3 +2.8 + +> +1591.312 + +> +378 + +> +2 +5 +10 + +$$$$ +28693 + -OEChem-09031415183D + + 59 63 0 1 0 0 0 0 0999 V2000 + 4.0241 0.7490 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2836 2.7281 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3743 2.9890 0.4312 N 0 0 1 0 0 0 0 0 0 0 0 0 + -5.8362 -1.9330 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1428 1.6807 -1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8828 0.5340 0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9709 1.6873 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6470 0.8714 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1096 2.2584 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.2861 1.3647 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2153 3.3137 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4803 -0.8245 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8522 -0.9827 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7641 -0.0144 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0768 2.6223 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5206 -2.1734 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3330 4.0963 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7964 -1.9654 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9936 -0.6265 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8534 -3.3077 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4734 -3.1757 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9093 -2.9012 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1636 1.8058 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1300 0.7559 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9699 -0.4640 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6958 -1.6367 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0145 -0.4108 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4764 -2.7707 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7951 -1.5450 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5259 -2.7250 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5734 0.4866 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2629 1.7380 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1323 0.1207 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9003 0.8273 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2355 2.2304 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0801 2.0733 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0922 1.4492 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7939 4.2776 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5264 3.4259 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4479 3.6227 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7899 2.6239 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8397 5.0502 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1119 3.9903 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8064 4.1780 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7247 -1.9366 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9612 -0.2500 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3631 -4.2487 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9107 -4.0394 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1578 0.8679 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8454 -2.4357 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9981 -3.2430 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6644 -3.7343 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7593 0.7633 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7276 1.6636 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8793 -1.6841 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2315 0.5024 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2665 -3.6897 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6120 -1.5097 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1334 -3.6081 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 23 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 49 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 56 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 57 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 58 1 0 0 0 0 + 30 59 1 0 0 0 0 +M END +> +28693 + +> +0.8 + +> +1 +15 +26 +33 +32 +18 +16 +23 +65 +41 +106 +34 +92 +6 +74 +89 +73 +42 +24 +97 +56 +102 +54 +93 +105 +40 +2 +39 +64 +4 +30 +110 +62 +91 +112 +22 +119 +47 +19 +17 +69 +36 +35 +7 +101 +79 +66 +14 +52 +45 +21 +3 +111 +77 +113 +96 +81 +58 +49 +95 +109 +48 +88 +13 +44 +104 +100 +27 +90 +71 +68 +46 +12 +43 +76 +72 +87 +107 +116 +78 +108 +67 +31 +61 +10 +20 +37 +75 +5 +115 +99 +98 +11 +38 +83 +114 +70 +117 +25 +60 +51 +29 +85 +86 +118 +50 +103 +94 +84 +9 +28 +57 +63 +80 +53 +82 +8 +59 +55 + +> +37 +1 -0.43 +10 0.18 +11 0.27 +12 -0.14 +14 -0.18 +15 0.3 +16 -0.15 +17 0.27 +18 -0.15 +19 -0.3 +2 -0.57 +20 -0.15 +21 -0.15 +22 0.26 +23 0.78 +24 0.42 +25 -0.14 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.81 +30 -0.15 +4 0.05 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.37 +5 -0.73 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.14 +7 0.27 + +> +7 + +> +9 +1 2 acceptor +1 3 cation +1 4 cation +1 5 donor +5 4 13 14 16 19 rings +6 12 13 16 18 20 21 rings +6 25 26 27 28 29 30 rings +6 3 6 7 8 9 11 rings +6 6 7 10 12 13 14 rings + +> +30 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000701500000001 + +> +68.0843 + +> +45.909 + +> +10050765 1 18410575093934651868 +10319926 262 18272644619967191344 +10622 236 18334573572876904196 +10939801 23 18341050839495634092 +11524674 6 17274816931023060558 +117089 54 17972048186456147979 +11756154 67 18409731729855258084 +11991303 11 16373794528029459396 +12107183 9 18411990139328641545 +12422481 6 17775566455574071566 +13008946 267 17044578938633518561 +13008946 335 17697051240821181281 +13165053 103 18272921710209717295 +13533116 47 18336546148319264456 +1361 87 17313678155794074058 +13690498 29 18041277665431730956 +13692115 46 17608093066078297612 +13782708 43 18130782361270518920 +13911987 19 14851605470802547512 +14347332 77 18334855017773162156 +14420673 8 18411421700158725474 +14866123 147 18411420579509754561 +14950920 106 17989488524205769664 +15001296 14 18042957860658457002 +15042514 8 18411136935353552501 +15230672 131 18050003290941382842 +15361156 5 17822868476725261100 +15728490 51 18410572925407865716 +15728490 83 18119254115040388195 +16120349 21 18341057332573763857 +16728300 4 18339922727301384863 +19053607 189 9294990359947166734 +208703 8 18334852852751040107 +20982279 24 17822308919917655259 +21033648 29 15482410697963746657 +229767 44 18343581854374233294 +23522609 53 17972914426348167324 +3504750 166 18343582971666512559 +397830 11 18201143418032178400 +44880168 125 17560514020222739326 +474113 269 18341885351588921991 +484985 159 18335130952279010709 +5104073 3 18131349709408297048 +513202 73 18334580131329076761 +559249 180 18408041810479545877 +563151 74 15195292997261047876 +56633871 153 18411417336339765622 +6201320 77 17026584769957565211 +6712543 237 16559037111788073671 +7970288 3 18264486363578918674 +8863177 126 18413385433043833664 +9896288 288 18198910210446102009 + +> +590.7 +20.9 +5.04 +0.95 +35.24 +1.3 +-0.01 +-20.07 +3.23 +-3.73 +-0.36 +0.49 +0 +-1.35 + +> +1287.155 + +> +320.7 + +> +2 +5 +10 + +$$$$ +27200 + -OEChem-09031415193D + + 36 36 0 1 0 0 0 0 0999 V2000 + -5.9637 1.9100 0.1616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4145 -0.8522 -0.6741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1701 0.2451 -0.4055 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9955 1.2945 1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5512 -2.7081 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4337 1.5561 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9676 -0.2235 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8432 0.5680 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9821 -0.1838 0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6030 -0.2786 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6599 0.0222 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8026 0.0778 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3709 -1.6451 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7037 -0.7457 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2112 0.9509 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4812 0.1794 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0528 -0.6946 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5604 1.0020 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9953 0.2379 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3389 -0.9639 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3429 0.2518 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4739 0.4896 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8169 -0.7175 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3580 -1.7152 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0757 -1.7990 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2082 -0.5102 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3818 -1.4318 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5118 1.6074 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7518 -1.3487 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8707 1.6872 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9373 1.2681 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0656 -1.9452 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6916 -0.6847 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3817 -0.9697 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3878 -3.5373 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2918 -0.0714 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 35 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 36 1 0 0 0 0 +M END +> +27200 + +> +0.8 + +> +1 +40 +39 +29 +28 +33 +35 +41 +2 +8 +21 +12 +38 +30 +6 +37 +20 +19 +42 +23 +25 +14 +3 +7 +16 +5 +10 +9 +22 +4 +34 +31 +18 +32 +17 +27 +11 +26 +15 +36 +24 +13 + +> +28 +1 -0.29 +10 0.3 +11 0.42 +12 -0.14 +13 0.28 +14 -0.15 +15 -0.15 +16 -0.01 +17 -0.15 +18 -0.15 +19 0.57 +2 -0.29 +20 0.11 +21 0.64 +26 0.37 +27 0.15 +28 0.15 +29 0.15 +3 1.2 +30 0.15 +31 0.4 +35 0.4 +4 -0.68 +5 -0.68 +6 -0.65 +7 -0.65 +8 -0.57 +9 -0.73 + +> +7 + +> +9 +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 donor +6 12 14 15 16 17 18 rings + +> +21 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00006A4000000001 + +> +36.3002 + +> +45.697 + +> +10366900 7 16415207784388165014 +106641 1 12391502063276758254 +107951 10 18334582364480715494 +11796584 16 17704071798409639814 +12236239 1 18408603656067112161 +12670543 26 17775005644092077317 +12730499 353 16660366956789481560 +12788726 201 17988082184129363609 +13533116 47 17632581505306222030 +13685833 64 15554448526603992991 +14115302 16 18343020033801336602 +14251752 14 17846500283944991637 +15099037 51 18411982472521217943 +15183329 4 18409451362415438436 +17834072 8 18408890637666656526 +18222031 100 13758361076974849624 +187816 3 17989207049223108099 +200 152 11887955453969081907 +20281389 69 17022899051528401901 +20374829 77 16200149889410258341 +20621476 66 18411704245157468289 +20645477 70 17822848676641001874 +20681677 155 18410008866371726250 +20871999 31 18339639065700886795 +21150785 3 18340486758947669717 +22079108 93 15357698608272246080 +22224240 67 13551192191381278729 +23198884 109 18409169913720377121 +23402539 116 17988922262742566745 +23402655 69 18186238441888097704 +23536379 177 18411418401618385481 +23559900 14 17917144013831076400 +26918003 58 12391512005577077767 +2838139 119 17603577521940874885 +29717793 49 18272939293604937428 +3004659 81 18202005387634545846 +347723 3 18341895177687753953 +3545911 37 17458063767938088921 +3759504 43 18187648028759599019 +465052 167 15195569009350639204 +542803 24 18408040702156359513 +59682541 35 14563110138772654537 +59755656 215 17703792462246995063 +59755656 520 18411415125239275783 + +> +405.43 +15.45 +1.62 +1.35 +4.68 +0.41 +-0.02 +-2.32 +-4.81 +1.11 +-0.09 +-0.79 +0.03 +-0.43 + +> +797.24 + +> +244.7 + +> +2 +5 +10 + +$$$$ +26987 + -OEChem-09031415193D + + 50 52 0 1 0 0 0 0 0999 V2000 + -1.4858 -5.2796 0.7140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0065 1.0869 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8531 0.8963 0.7161 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6632 0.2873 0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9651 0.3876 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4856 0.4410 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9828 0.3752 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3656 0.9978 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1877 0.4172 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9929 0.5939 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1375 0.5693 -0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2269 -0.9237 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4062 1.3132 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8479 0.8918 -2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7608 -1.7749 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7691 -1.3526 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6092 0.9303 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2868 2.3315 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8416 -3.1341 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8499 -2.7118 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7629 1.6067 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4405 3.0079 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3862 -3.6026 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6785 2.6455 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5968 -0.7754 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5495 1.2971 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5658 -0.4733 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8818 -0.3836 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7930 1.3804 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2093 -0.6659 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8884 0.9741 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1708 0.9155 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4356 2.0745 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3937 0.6023 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1966 -0.6641 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0118 -0.4839 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1743 1.0356 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9192 1.0292 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1365 0.2025 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4603 1.9116 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7488 0.8267 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1190 -1.4404 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3845 -0.6802 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7064 0.1390 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3424 2.6419 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2609 -3.8170 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4992 -3.0615 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7266 1.3272 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3753 3.8172 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5767 3.1728 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 46 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 49 1 0 0 0 0 + 24 50 1 0 0 0 0 +M END +> +26987 + +> +0.8 + +> +1 +36 +10 +4 +34 +2 +24 +11 +20 +21 +30 +25 +16 +26 +31 +7 +13 +8 +32 +35 +5 +12 +15 +19 +23 +9 +37 +29 +27 +3 +18 +33 +14 +17 +6 +22 +28 + +> +29 +1 -0.18 +10 0.27 +11 0.57 +12 -0.14 +13 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.56 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.18 +24 -0.15 +3 -0.81 +4 0.27 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +50 0.15 +7 0.27 +9 0.28 + +> +7 + +> +5 +1 2 acceptor +1 3 cation +5 3 4 5 6 7 rings +6 12 15 16 19 20 23 rings +6 13 17 18 21 22 24 rings + +> +24 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000696B00000001 + +> +82.2286 + +> +25.373 + +> +107951 10 18342464703041121894 +11405975 8 18411979196252851768 +11823591 26 18339072675742451017 +12549972 3 17917704751760088170 +12597179 24 18270971154284181919 +12616971 3 17095520713202836388 +12643181 29 18338807715648301446 +12788726 201 18046079416771355707 +13004483 165 17908422803025934751 +13052359 8 18408885170141730883 +13135754 10 17606429719375108010 +13140716 1 17978231887321616435 +13583140 156 17274539936266912148 +14468879 13 17704349974666291996 +14790565 3 18266742376628979233 +14866123 147 18337389439315032275 +15042514 8 18193563483216649003 +15537594 2 17095245809404619868 +15927050 60 18340770338744153551 +200 152 12679176085827591676 +20197701 30 18339079281422842093 +20554085 129 18269822130690291969 +21033648 29 18339631240297510048 +21120745 212 17830758781901855901 +22224240 67 18341620291966647409 +22849339 104 18267042672516268030 +23366157 5 17688037409961665689 +23557571 272 18271527614968805812 +23558518 356 17971760127552397984 +23559900 14 18272373062560337084 +23598288 3 17898597481030397990 +23728640 28 18335706078185121507 +3027735 51 18339639048516204102 +3411729 13 18046350721814142321 +3729539 64 17907033776522498894 +3759504 43 18408327670311878189 +4015057 19 17346302834992051008 +404807 14 15045580002335956404 +4058900 60 18122639249106244361 +4073 2 18412824721021191344 +469060 322 13335307579575682306 +4921388 177 18409731802753456206 +5309563 4 17259059026747428320 +5385378 56 18050858715140556073 +59755656 520 18410854322209871948 +6669772 16 18268434542241166327 +77188 2 17618508026932263707 + +> +484.93 +10.83 +4.76 +1.56 +17.26 +7.99 +0.06 +-8.87 +-0.61 +-7.46 +-1.68 +1.05 +-0.14 +-0.47 + +> +1024.396 + +> +276.2 + +> +2 +5 +10 + +$$$$ +23307 + -OEChem-09031415193D + + 49 52 0 0 0 0 0 0 0999 V2000 + 5.9209 0.2730 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 -2.3313 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5292 -2.4391 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1182 -0.1758 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0171 1.6192 0.1862 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.4931 0.3420 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3581 1.8356 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2906 0.8087 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9260 0.1681 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8270 -0.5016 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4464 -0.7207 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7606 1.2990 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8121 2.6815 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1871 2.5538 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6735 1.0565 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5739 -1.0845 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8721 3.2440 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7540 -1.5518 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1605 1.1686 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5850 0.0080 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1252 -1.2965 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9664 -1.2063 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7607 -0.0781 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5534 0.5449 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4236 -2.9699 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7921 -3.1700 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7693 -0.0770 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0965 -1.7443 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4156 3.6822 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8008 3.4450 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1233 2.0327 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9952 -1.9989 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4060 -2.5765 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9423 3.4206 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4735 3.8760 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5605 3.6388 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7929 2.0492 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1188 1.4360 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4609 -0.3129 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6148 0.7300 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5673 -3.4121 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9341 -2.2577 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1238 -3.7676 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2444 -4.1266 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4920 -2.6233 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8614 -3.3660 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5743 0.8987 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8460 -0.1798 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4364 -0.8777 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 19 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 31 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 33 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 27 49 1 0 0 0 0 +M CHG 1 5 1 +M END +> +23307 + +> +0.8 + +> +1 +2 + +> +30 +1 -0.36 +11 -0.15 +13 0.21 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.14 +18 -0.15 +19 -0.15 +2 -0.36 +20 0.08 +21 0.08 +22 0.08 +23 0.08 +24 0.28 +25 0.28 +26 0.28 +27 0.28 +28 0.15 +29 0.15 +3 -0.36 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +37 0.15 +4 -0.36 +5 -0.08 +6 0.36 +7 0.22 + +> +4 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +6 5 6 7 8 10 11 rings +6 5 6 9 12 13 14 rings +6 8 10 15 18 20 21 rings +6 9 12 16 19 22 23 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00005B0B00000001 + +> +146.7863 + +> +40.685 + +> +10595046 47 18408045113388368476 +11135609 187 18045507666979162748 +11796584 16 17675921023388117283 +11963148 33 18261388984006513618 +12107183 9 17617378381776620066 +12166972 35 17968101880699704892 +12236239 1 18187086109249584132 +12403259 226 18410851066419530664 +12516196 113 18202560683286157097 +12760667 363 18342735183428854039 +13140716 1 18342183275910366465 +13533116 47 18336262354239458298 +138480 1 14736767648628112296 +13862211 1 18341046324493365295 +14341114 176 18411142415530647399 +14790565 3 17257934226284667881 +14866123 147 18197783202843905025 +15042514 8 18124594180953931434 +15196674 1 18339643326619446960 +15250474 111 18263359205479053090 +15352361 1 18412263939024129449 +15927050 60 17623569061943924188 +16087824 20 18339362947667317281 +17492 89 18266177417237557427 +17857418 61 18413387631291388703 +1813 80 17748545931124449796 +20028762 73 18130781231283450063 +21033650 10 16877930630388534845 +21236236 1 18271526391061908049 +21267235 1 18340774823037331905 +221490 88 18338238287939555585 +22393880 68 18041547123010494355 +22950370 63 18411421683289806848 +23522609 53 18126034648229282720 +23559900 14 18410285952350724793 +3004659 81 18260826037772377045 +335352 9 18412262848951866589 +34797466 226 16988843895862933512 +350125 39 18412265046941569181 +4015057 19 18270107046457785729 +4073 2 18187649166577389698 +4214541 1 18339924805426927249 +4325135 7 18335143085835642572 +46194498 28 17603304877517333796 +5104073 3 18272652328995215994 +59755656 215 18411418405802622311 +9709674 26 18264209278359231291 + +> +527.19 +15.36 +3.31 +0.81 +0.04 +0.35 +-0.09 +8.36 +-2.84 +-0.24 +0.91 +0.02 +0.13 +-0.2 + +> +1171.523 + +> +285.8 + +> +2 +5 +10 + +$$$$ +22526 + -OEChem-09031415193D + + 57 60 0 0 0 0 0 0 0999 V2000 + -4.3580 -0.2550 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4155 -0.5435 0.5100 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.8053 0.7241 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1912 0.4508 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2136 -0.4683 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7238 -0.2364 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0810 -1.5966 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3062 -0.0600 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6311 -0.6919 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7166 -1.7494 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6361 0.3065 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7864 -0.1295 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2221 -1.0271 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6702 0.2609 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4349 0.4024 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4962 -0.2127 -1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1497 -0.5309 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4958 -0.0934 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1674 1.9305 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1318 -2.6282 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8492 0.2256 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7944 -0.7289 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1545 0.6387 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3626 0.5250 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7389 0.2665 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2985 1.5045 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4279 1.2018 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6360 1.0881 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1686 1.4264 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1979 -2.6981 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5235 0.9241 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0270 -2.0951 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1188 0.3834 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9084 -0.0850 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5307 -0.6481 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0948 -0.2070 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7773 2.2879 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5568 2.3705 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1620 2.3321 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6935 -3.6319 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6842 -2.5020 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8395 -2.5873 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4175 0.3434 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8227 0.2325 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7635 -1.0766 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3608 -1.4958 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5867 0.4690 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9582 0.2662 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7696 0.2997 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5417 -0.7724 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6897 0.9015 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2723 1.9511 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4272 0.8751 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6228 2.3328 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8426 1.4655 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2127 1.2633 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1600 1.8650 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 2 0 0 0 0 + 2 22 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 18 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 20 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 23 2 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 28 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 55 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 56 1 0 0 0 0 + 29 57 1 0 0 0 0 +M CHG 1 2 1 +M END +> +22526 + +> +0.8 + +> +1 +6 +3 +5 +4 +2 + +> +41 +1 0.33 +10 -0.15 +11 -0.02 +12 -0.1 +13 -0.18 +14 -0.15 +15 0.1 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.18 +2 -0.21 +20 0.18 +21 -0.15 +22 0.49 +23 -0.15 +24 -0.15 +25 0.37 +26 0.37 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.84 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 -0.33 +43 0.15 +47 0.15 +48 0.15 +5 -0.05 +55 0.15 +56 0.15 +57 0.15 +6 0.36 +7 -0.33 +9 0.39 + +> +4 + +> +6 +1 1 cation +1 3 cation +5 1 4 5 7 10 rings +6 11 23 24 27 28 29 rings +6 2 6 8 9 16 17 rings +6 6 8 14 15 18 21 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +1 + +> +0 + +> +1 + +> +1 + +> +000057FE00000001 + +> +133.1914 + +> +30.478 + +> +10 15 17967814938060827257 +10162869 55 17095240358980604783 +10835480 77 17775289356678378983 +11135926 11 16298378076440373027 +11315181 36 17704354377709318491 +11386260 185 15339115780291118552 +11409948 35 18267586815810739446 +11409948 41 13757807962776963092 +11456790 92 16805597075969829924 +12089408 11 18114178662170920738 +12236239 1 17749387092021796214 +12539765 74 18335427889734358606 +12616971 3 17167583808524359791 +13383665 225 17844553070591579864 +13685833 64 13623529052233834422 +14251764 18 16877944958077310382 +14394314 77 17749106695118878421 +14849402 71 17458914863596562804 +15183329 4 14189578524533475571 +15352257 5 12107786302510224393 +15461852 350 17704067439159824071 +15510794 2 17917717906638890758 +1577012 14 18040149634714752450 +15840311 113 17748830735565887412 +16989713 51 17630602543211414399 +17093844 174 18411421730956765235 +1754911 235 15697998526695545009 +18335252 114 15770055047687559464 +19301679 30 16226876745787455546 +19841028 212 13912869892724006920 +2026 5 8069486819704311656 +21033648 29 17560787853692461530 +21150785 3 14692850294261397869 +21623969 137 15285360600341402835 +21792961 116 17275113799779698862 +221357 26 15769775732314449306 +22224240 67 16298384673878754920 +23559900 14 18273213123550391089 +23576562 1 16486396819573993625 +246663 6 11025798686736006636 +24771293 8 18272935990954967301 +3178227 256 15213019358600631272 +4073 2 18272376377415896239 +4093350 32 17822007580442373930 +5104073 3 18042414689208593105 +5937810 71 16271656581664294289 +636775 72 18060140921140808353 +6691757 9 18408042936252049339 +9962374 69 10737582642953335523 + +> +581.86 +27.48 +1.59 +1.54 +7.9 +0.45 +-0.05 +-12.88 +-3.17 +-2.8 +0 +1.44 +-0.07 +-0.31 + +> +1279.399 + +> +317.2 + +> +2 +5 +10 + +$$$$ +16362 + -OEChem-09031415193D + + 63 67 0 0 0 0 0 0 0999 V2000 + -3.0087 4.7200 -2.2840 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3681 -3.9019 -1.6544 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7708 -2.1518 -1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5967 -0.1759 2.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 -0.5254 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9856 -1.6485 -1.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2093 -0.0619 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9590 0.5665 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8186 -1.1991 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9520 0.9698 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7840 -0.7368 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4038 0.2142 3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6513 0.7643 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4164 -0.0638 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2662 -0.2807 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8110 -1.5230 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5938 0.1997 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9489 -0.7585 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1490 0.8899 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4352 1.4251 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3471 -0.9137 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2278 -0.5389 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4513 1.1307 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9847 0.4240 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5654 2.6775 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7220 -0.8515 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1662 1.2423 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6262 -1.9434 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4201 3.7994 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4104 -1.8694 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0207 2.3640 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3146 -2.9613 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1476 3.6427 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7068 -2.9243 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7095 0.7089 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2377 1.4485 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4687 -0.1258 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4049 -2.0499 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7087 -1.5750 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3626 1.7923 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0948 1.3620 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4967 -1.6032 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2403 -0.0017 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6882 -0.6565 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0089 0.9715 3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4558 1.7193 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3855 0.9926 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4437 -1.2054 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5417 -0.5108 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2422 0.4852 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1138 -2.2762 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7575 1.4426 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6359 -1.0823 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0646 1.8741 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0002 0.6339 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7826 2.8114 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2776 -0.0335 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0335 0.2689 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5446 -2.0028 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5202 4.7950 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4943 -1.8408 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8028 2.2430 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7673 -3.7810 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 33 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 51 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 44 1 0 0 0 0 + 12 45 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 46 1 0 0 0 0 + 13 47 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 48 1 0 0 0 0 + 15 49 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 50 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 52 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 27 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 28 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 54 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 56 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 57 1 0 0 0 0 + 27 31 2 0 0 0 0 + 27 58 1 0 0 0 0 + 28 32 2 0 0 0 0 + 28 59 1 0 0 0 0 + 29 33 2 0 0 0 0 + 29 60 1 0 0 0 0 + 30 34 2 0 0 0 0 + 30 61 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 62 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 63 1 0 0 0 0 +M END +> +16362 + +> +1 + +> +2 +18 +67 +38 +66 +29 +35 +3 +39 +55 +59 +64 +79 +21 +13 +27 +48 +77 +75 +44 +87 +51 +15 +47 +1 +83 +70 +31 +86 +88 +68 +82 +65 +49 +30 +40 +5 +71 +24 +69 +50 +14 +45 +73 +54 +72 +16 +85 +84 +28 +33 +22 +80 +42 +60 +11 +17 +61 +57 +26 +62 +8 +46 +76 +78 +6 +43 +23 +52 +19 +56 +58 +53 +9 +25 +20 +34 +74 +41 +81 +37 +63 +32 +7 +36 +10 +12 +4 + +> +43 +1 -0.19 +10 0.27 +11 0.27 +12 0.27 +14 0.12 +16 0.69 +17 0.29 +18 0.12 +19 -0.15 +2 -0.19 +20 -0.14 +21 -0.14 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +31 -0.15 +32 -0.15 +33 0.19 +34 0.19 +4 -0.81 +5 -0.48 +51 0.37 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 -0.55 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +7 0.3 + +> +8.2 + +> +8 +1 3 acceptor +1 4 cation +1 6 donor +5 5 6 14 16 18 rings +6 14 18 19 22 23 24 rings +6 20 25 27 29 31 33 rings +6 21 26 28 30 32 34 rings +6 4 7 8 9 10 11 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00003FEA00000002 + +> +93.9189 + +> +40.699 + +> +10764073 3 17131846361334106449 +10794284 68 18113908114208755025 +10928967 22 14907891627270476556 +11377469 6 15985115114885119250 +11434127 23 18333169461815477502 +11477941 20 18260827128894686669 +11505856 67 17824250519971090501 +11607047 141 17907583876914932483 +117089 54 17770500043438397503 +12013929 27 18130518491534093182 +12107698 1 18187362164125481604 +12633257 1 12607401109185074955 +12728209 76 18410572916722881436 +12788726 201 18041265609584774195 +13103583 49 12319731471104987696 +13540713 5 17387393663328046025 +13636023 20 18410009906465708848 +13673619 4 17988362680312511787 +13690498 29 18413387648624232147 +13947930 73 16701183147916789815 +14118638 360 17967812721878970754 +14556957 393 17458888380690421791 +14910302 57 18201993335813700123 +15264996 154 16472881863280202671 +15274700 21 18060135470769014495 +15975801 100 18409156706126879703 +16708801 149 17313399915624887796 +16991981 162 18119241771204087305 +21033650 10 18336268955076425409 +21223535 225 16951974934326300790 +21599406 157 18201163157316307006 +22122407 14 12251909213021531390 +22393880 68 18412822456718975464 +23516275 100 17898567842053530716 +249057 25 17458889462842839600 +25269216 80 18409168831467857003 +2838139 119 17821734914659695936 +3388396 114 17168133542388371773 +3610482 184 17677061117950889069 +437795 51 16701736168343542258 +439807 62 17632304479346093026 +44249763 50 18336254661763529580 +46194498 28 18271518810106975400 +497634 4 18060145336192556473 +6058803 2 17316455342294317329 +6371009 1 16732988643574785052 +6608658 132 17894625946505352285 +999808 66 16558758931146002731 + +> +664.34 +20.04 +3.99 +2.69 +27.08 +2.55 +1.63 +-7.39 +-11.63 +-10.09 +-3.38 +0.27 +0.33 +0.41 + +> +1448.23 + +> +362.6 + +> +2 +5 +10 + +$$$$ +15541 + -OEChem-09031415193D + + 47 49 0 1 0 0 0 0 0999 V2000 + -0.8990 -1.0750 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5814 1.4127 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3367 1.5502 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6897 2.9160 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2008 -1.0676 -1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8385 -1.1393 -2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8315 -2.0518 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4745 -2.6573 0.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1811 1.4123 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3966 -0.6128 -0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3976 0.9155 -0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4735 -1.1943 0.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7681 1.5064 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8631 0.9000 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8634 -0.6398 0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9225 -0.5798 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9041 0.9581 -0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2281 -1.0681 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6702 1.1719 0.7566 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7132 -0.3209 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4830 -3.2212 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2098 0.9026 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0759 1.9821 1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5703 -0.9448 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1083 1.2572 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2212 -0.9143 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9816 1.3560 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6609 1.2203 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6123 -1.0280 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5596 1.3187 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6341 -2.9645 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1723 2.4300 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3407 1.4235 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7320 -0.6411 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0528 -0.5858 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5028 3.3146 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3405 -2.0286 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0642 -2.0828 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4965 -3.1451 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2805 -4.2915 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4513 -2.7858 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1220 1.4921 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4865 -0.1305 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9382 0.9929 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0213 3.0541 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0954 1.7421 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3944 1.7980 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 38 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 +M END +> +15541 + +> +0.6 + +> +1 +2 +3 +4 + +> +27 +1 -0.56 +10 0.28 +11 0.28 +12 0.27 +13 0.28 +14 0.27 +15 0.28 +16 0.62 +17 0.56 +18 0.45 +19 0.28 +2 -0.56 +20 0.06 +21 0.27 +22 0.27 +3 -0.56 +31 0.36 +32 0.36 +36 0.4 +37 0.4 +38 0.4 +4 -0.68 +5 -0.68 +6 -0.68 +7 -0.57 +8 -0.9 +9 -0.9 + +> +3.8 + +> +17 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 cation +1 8 donor +1 9 cation +1 9 donor +6 1 2 10 11 16 17 rings +6 10 11 12 13 14 15 rings +6 3 16 17 18 19 20 rings + +> +23 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00003CB500000001 + +> +53.4778 + +> +86.508 + +> +10382601 240 18336268938323771498 +11132069 177 18334858307406803125 +11578080 2 17841390909377634721 +11725454 13 14547307815412127979 +12251169 10 18339089198634262289 +12553582 1 17975688390425043258 +12633257 1 18196373607082256491 +12670546 56 18202002118763168961 +12892183 10 18263943072186424073 +13140716 1 17973164216522096010 +13224815 77 18334286565676302350 +13583140 156 18260559909415292449 +13965767 371 17768561329254337945 +14178342 30 18410849992771963842 +14223421 5 18259982639392078963 +14739800 52 17702929371362783992 +14787075 74 18126564750171642376 +14790565 3 18189629396242614108 +15209289 33 18338233885687676336 +15209294 21 18272370875567564576 +15309172 13 18260826063657848612 +15375462 189 18189623747816527602 +15536298 74 18343306955049779700 +16945 1 18260259754860692966 +1813 80 17458636604748197973 +19591789 44 18335133194594817090 +200 152 18267854146668106551 +20028762 73 18052255395255238622 +20600515 1 14779261973560465575 +20691752 17 17967819331722752334 +20739085 24 18260554377344330152 +21041028 32 17902230010061755498 +21421861 104 18116431432515242920 +21427221 339 18198637531488216353 +22445834 79 18409451384217302769 +2255824 54 18187372077110369700 +2334 1 18262225617411555526 +23557571 272 17203051892871886632 +23566358 27 18263371308665030022 +23598288 3 17989197140907870063 +23598291 2 18200864098079263902 +25147074 1 18271792498313083951 +2748010 2 18045484332051519452 +34934 24 18337386050490428669 +458136 41 18187375320058435362 +474 4 18335140942061632928 +5104073 3 18413387622923130906 +633830 44 18412268367578595172 +7097593 13 18337957787978345897 +7832392 63 18341334387923612169 + +> +422.28 +8.32 +2.86 +1.36 +1.2 +0.95 +-0.07 +-1.72 +-2.9 +1.17 +-0.66 +-0.94 +0.07 +-1.61 + +> +885.926 + +> +233.4 + +> +2 +5 +10 + +$$$$ +9918 + -OEChem-09031415193D + + 39 41 0 0 0 0 0 0 0999 V2000 + -4.6002 -1.6017 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1007 -0.3774 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5015 -0.8491 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2606 1.0582 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3667 -0.3899 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2185 1.9356 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8884 -1.2909 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3412 -0.9430 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9543 0.5239 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0441 1.5090 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1896 -1.9664 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9870 -1.7464 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0692 1.5618 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6866 -0.8744 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1594 3.2894 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3032 -2.2038 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4204 2.9102 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1519 -1.7707 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9686 3.7734 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4169 -2.5479 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6456 -2.3519 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6518 -0.9382 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5680 0.0340 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4845 0.3876 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9065 2.0957 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0390 -2.9644 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8646 -2.0033 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3433 -2.0959 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4086 0.9214 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3729 -0.5524 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1798 3.9876 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6631 -2.8978 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0406 3.2857 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1765 -2.1281 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2425 4.8240 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9035 -1.5853 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4680 -2.2491 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1408 -2.5616 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3314 -3.5612 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 20 1 0 0 0 0 + 1 36 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 +M END +> +9918 + +> +0.6 + +> +1 +11 +12 +8 +9 +5 +3 +4 +10 +2 +7 +6 + +> +32 +1 -0.9 +10 -0.18 +11 0.27 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.06 +20 0.27 +21 0.15 +24 0.15 +25 0.15 +28 0.15 +29 0.15 +3 0.03 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.36 +4 0.03 +5 0.03 +6 0.03 +7 -0.29 +8 0.14 +9 -0.18 + +> +3 + +> +5 +1 1 cation +1 1 donor +6 3 5 12 14 16 18 rings +6 4 6 13 15 17 19 rings +7 2 3 4 5 6 9 10 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000026BE00000001 + +> +68.7374 + +> +25.386 + +> +10764073 3 14614936524694211418 +121448 382 17692235353435226988 +12714826 92 18341051792208513190 +12788726 201 18187934945412407362 +13681431 1 18117292555903707109 +14790565 3 17690277535533098881 +15420108 30 17551217897662849184 +15885798 251 18409172112501305955 +1601671 61 18122624130573176008 +16945 1 17981314591687493488 +17357779 13 18269257033089088109 +1813 80 18337118946469028659 +18186145 218 17406824091259595140 +19765921 60 17118313304861094812 +20600515 1 17895184558293774303 +20645476 183 17760080723043638420 +20739085 24 18196930195856608168 +21330990 113 18054525611929847809 +21452121 99 17974550412869139040 +22182313 1 17916285187986240618 +23419403 2 17916851470022017489 +23557571 272 18409727327466163862 +23559900 14 17553471493786389518 +2748010 2 17984667170086531784 +3380486 145 17844216666691681348 +3759504 43 17762619490907555156 +5283268 108 18410011074306422953 +57527585 103 16478000643884018222 +576247 118 18410288142235211597 +59554788 281 17258463692735385832 +6442390 28 17618514177230804425 +7364860 26 17978235181629688453 +81228 2 18263372399369990587 +9709674 26 17556562267883645398 +9841814 1 17896594184273083931 +9981440 41 17411297003366838826 + +> +406.61 +6.92 +4.21 +1.49 +4.72 +3.38 +-0.18 +-9.63 +-1.43 +3.34 +0.47 +-0.41 +0.42 +2.25 + +> +879.82 + +> +220.2 + +> +2 +5 +10 + +$$$$ +9801 + -OEChem-09031415193D + + 52 54 0 1 0 0 0 0 0999 V2000 + -1.3358 1.5159 -1.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3370 0.4651 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0826 1.4245 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3101 1.2420 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6721 1.3461 -1.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1682 -1.0061 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6641 0.7077 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7361 1.5555 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8227 2.3304 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5935 0.6129 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0746 -1.5854 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7614 0.4250 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 -1.7053 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7262 1.2019 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2523 -0.6060 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8063 0.9838 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2292 -2.9302 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9765 0.6469 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1092 -3.0502 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9412 1.4236 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8626 -3.6625 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0663 1.1460 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1206 -1.4769 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6745 0.1127 2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3317 -1.1176 2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5743 0.7037 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8018 1.2408 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2142 2.4668 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4195 0.2439 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3496 1.9564 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7793 0.3228 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2271 2.4634 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7367 1.4359 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7061 2.5917 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2712 2.0186 -3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5124 3.3450 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8749 2.3893 -3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9287 -1.0379 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9190 0.0346 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2425 -1.2621 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6787 1.4156 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8664 -0.8958 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2934 1.9410 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1990 -3.4078 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0742 0.4301 3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9577 -3.6195 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7915 1.8084 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7421 -4.7094 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0127 1.3174 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6311 -2.4354 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0603 0.3925 3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2285 -1.7960 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 40 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 41 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 24 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 50 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 +M END +> +9801 + +> +0.8 + +> +8 +111 +20 +87 +77 +80 +52 +68 +54 +106 +92 +126 +129 +37 +90 +43 +75 +12 +107 +128 +82 +123 +89 +38 +47 +78 +121 +22 +36 +96 +132 +73 +10 +71 +81 +34 +131 +116 +4 +67 +98 +72 +95 +48 +3 +53 +130 +41 +84 +26 +109 +110 +39 +60 +74 +114 +88 +35 +113 +85 +120 +50 +44 +17 +21 +63 +115 +62 +101 +13 +9 +64 +11 +93 +79 +28 +97 +69 +57 +66 +30 +27 +32 +16 +46 +103 +49 +19 +100 +133 +2 +117 +118 +94 +29 +6 +83 +119 +70 +18 +24 +104 +51 +40 +33 +25 +112 +42 +108 +56 +102 +45 +99 +76 +125 +59 +23 +65 +7 +55 +127 +14 +91 +105 +58 +61 +31 +1 +5 +86 +124 +122 +15 + +> +39 +1 -0.9 +10 -0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.29 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +32 0.36 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 +51 0.15 +52 0.15 +6 -0.14 +7 -0.14 +8 0.14 + +> +8 + +> +5 +1 1 cation +1 1 donor +6 10 15 16 23 24 25 rings +6 6 11 13 17 19 21 rings +6 7 12 14 18 20 22 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000264900000008 + +> +67.9072 + +> +25.373 + +> +10906281 52 17968654909284649181 +11578080 2 18270688545947762273 +11582403 64 17176251163853894581 +12160290 23 17769077279549093238 +12363563 72 17024048106136433801 +12422481 6 18408317779429677858 +12553582 1 16951151507448827769 +13034934 17 18408886230650383230 +13583140 156 16951385737611397988 +13726171 33 17026321771244028149 +13994607 96 16915092078222222064 +14020679 6 17257652214373390928 +14114207 22 14060052653663087577 +1813 80 12613031631137730048 +19734167 9 18055941984522538379 +20600515 1 17312825952947707013 +20603629 256 18059295336020353711 +21202864 24 18268992175309170838 +21315764 371 17702680980894024451 +21756936 100 17060060388816143192 +22182313 1 18335986372225076902 +23419403 2 18194695769460220902 +23559900 14 17605281661890091190 +25222932 49 16376108223022924883 +392239 28 17416132908908991691 +469060 322 18268135638819405279 +484985 159 16227980727790716538 +5080951 261 12037375751737858548 +563151 74 18059019376361906313 +56638632 33 16305965548675729506 +57527293 21 17968105230278453184 +57527585 103 17053827372961647106 +59554788 248 18334574685041436116 +59755656 520 17560527304191893022 +633830 44 17203330043960849600 +9862522 239 18338788026494596022 +9981440 41 18123159382324911277 + +> +509.51 +9.25 +3.2 +2.98 +2.3 +3.78 +-0.69 +-4.4 +-5.59 +0.99 +2.04 +-2.15 +-1.08 +3.04 + +> +1083.905 + +> +281.5 + +> +2 +5 +10 + +$$$$ +6857 + -OEChem-09031415193D + + 44 45 0 0 0 0 0 0 0999 V2000 + 1.4437 1.1336 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1001 -0.5094 0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8102 -0.3377 0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6416 -2.3048 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7999 -3.1918 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3911 -0.8766 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2143 1.3167 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0954 -4.6442 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8781 1.7380 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4685 -0.0188 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1248 0.7845 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7924 0.6791 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4027 0.1043 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2506 2.2476 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6020 3.0739 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2913 -5.5089 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9647 3.5729 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6434 3.9852 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1513 0.2256 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6159 -1.4695 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8052 -2.6755 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5327 -2.3828 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8860 -3.1449 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6130 -2.8047 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2707 -5.0489 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9993 -4.6928 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4867 -0.3757 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8550 1.1128 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9355 1.5155 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3213 -0.2838 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 -0.6947 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2898 1.9480 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4197 3.4230 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3939 -5.5062 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1322 -5.1492 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4996 -6.5433 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7746 4.2838 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4239 5.0169 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3155 0.5943 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9172 -0.5250 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3132 1.0550 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4707 -2.1549 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5131 -1.1549 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7515 -2.0777 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 16 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 +M END +> +6857 + +> +0.8 + +> +1 +139 +14 +41 +110 +109 +10 +11 +67 +119 +84 +100 +126 +114 +130 +40 +107 +12 +18 +117 +47 +17 +70 +124 +35 +111 +95 +23 +104 +55 +65 +16 +32 +97 +6 +85 +115 +99 +13 +131 +57 +60 +78 +59 +51 +106 +118 +64 +86 +125 +88 +44 +89 +87 +4 +33 +128 +102 +29 +5 +108 +49 +129 +103 +52 +62 +45 +132 +134 +3 +31 +61 +127 +105 +73 +24 +123 +133 +92 +21 +2 +25 +28 +71 +91 +26 +20 +138 +63 +27 +34 +80 +48 +22 +98 +7 +140 +120 +43 +36 +46 +58 +50 +79 +54 +30 +19 +122 +56 +39 +93 +66 +90 +74 +136 +69 +75 +37 +8 +15 +53 +81 +137 +68 +82 +9 +38 +76 +77 +94 +112 +42 +121 +135 +101 +113 +72 +83 +116 +96 + +> +20 +1 -0.36 +10 -0.15 +11 0.39 +12 0.27 +13 0.28 +14 -0.15 +15 -0.15 +17 -0.15 +18 -0.15 +19 0.27 +2 -0.62 +20 0.27 +27 0.15 +3 -0.81 +32 0.15 +33 0.15 +37 0.15 +38 0.15 +4 0.14 +6 0.17 + +> +7 + +> +4 +1 16 hydrophobe +1 3 cation +6 2 6 7 9 10 11 rings +6 7 9 14 15 17 18 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00001AC900000001 + +> +49.062 + +> +20.324 + +> +10319926 262 18338496583958965432 +10411042 1 18049162468924654114 +11056379 131 18337966670450794574 +12107183 9 17908441478267068091 +12173636 292 18191303771688167332 +12293681 25 17693342918469093933 +12553582 1 17831315156434517522 +12788726 201 18261382377692165147 +13004483 165 18196083580440732194 +13540713 4 17105389671755292929 +138480 1 16680909939832551938 +14508225 48 18123459738214946415 +14844126 61 18334857238218442402 +15042514 8 18335711571738222707 +16087824 20 18408885145152486483 +17539 30 18339072808553842047 +19141452 34 18270693076700520243 +20028762 73 18343310280193321131 +20645477 70 16750422791902837539 +20775438 99 17550062242781704477 +21065198 57 18409449159952043584 +21133410 171 17472078208146556730 +21478907 32 18194119844336855835 +22849339 104 18267888128380917510 +23366157 5 17034167684445589961 +23402539 116 18412258437545790717 +23559900 14 18268710516382310240 +23598288 3 18115608043770417110 +23728640 28 18335985280991939088 +257057 1 18050006893896321369 +3071541 12 17112129638739920713 +3298306 158 17908146477889111790 +458136 41 17835524812885047913 +532947 4 17619913851048072526 +559249 180 18043810875902943466 +7364860 26 17328860998609377321 +77188 2 17905888437345013535 +9709674 26 18341335505284853446 +9981440 41 18120090576678562705 + +> +395.76 +8.4 +6.87 +0.83 +20.54 +8.19 +0.04 +0.31 +0.54 +-11.01 +2.41 +-0.23 +0.44 +0.15 + +> +817.494 + +> +229.4 + +> +2 +5 +10 + +$$$$ +6769 + -OEChem-09031415193D + + 90 95 0 1 0 0 0 0 0999 V2000 + -0.6749 2.7757 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8434 0.2006 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4271 3.1860 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5028 3.7160 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4904 -0.7048 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4457 0.7596 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5869 -0.5535 -2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4771 -1.0537 2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7795 -0.9492 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5692 -0.0127 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8519 1.3626 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7727 -2.1862 0.2245 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6123 0.1347 1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3931 0.5726 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7844 -0.6488 -1.4956 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5635 0.2668 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5469 1.8308 -1.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3303 -1.0387 0.9929 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6206 -1.9053 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3070 -0.8499 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0622 1.6531 -0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5223 0.4041 -1.3926 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.8175 -0.9449 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5717 -3.4164 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6263 -1.9851 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0594 -3.3154 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1263 3.0200 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9654 -1.5104 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9286 -0.1786 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9237 2.8992 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2097 -2.0792 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7255 -0.3635 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0797 0.6104 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3678 -1.3002 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3015 0.0237 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1049 4.2904 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0563 -0.5194 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1493 -0.7175 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2139 -0.4650 -1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4643 -0.6088 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3997 -0.8612 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3146 2.1078 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5572 -0.8067 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0620 -1.7839 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2469 -1.0968 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3583 0.2542 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2879 1.1254 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6010 0.6623 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3971 0.7304 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8287 -0.4650 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5776 0.1835 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0582 1.1045 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6125 2.0687 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1774 -1.2656 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1381 -2.7630 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5949 -1.7804 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1921 -1.1454 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1057 -1.6883 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0535 1.5949 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5585 0.5932 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1044 -4.2679 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5228 -3.6572 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6292 -4.1157 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1497 -3.4586 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2937 1.0326 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7150 2.4344 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9262 2.5239 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1628 3.9667 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2770 -3.1102 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9642 1.6321 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3271 -1.7407 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6104 5.2301 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1390 4.1617 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1288 4.3124 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2243 -0.7700 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1508 -0.3067 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7167 2.7061 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9343 2.1591 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3193 2.5430 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3155 -2.4860 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9643 -1.5760 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3116 -2.2252 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4973 -1.2519 3.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7091 -0.1444 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6287 -1.9476 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4796 1.8174 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6926 1.6323 2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1776 1.5092 3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4260 -0.0447 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -12.2001 0.1373 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 1 30 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 27 2 0 0 0 0 + 5 32 2 0 0 0 0 + 6 35 1 0 0 0 0 + 6 42 1 0 0 0 0 + 7 40 1 0 0 0 0 + 7 44 1 0 0 0 0 + 8 41 1 0 0 0 0 + 8 45 1 0 0 0 0 + 9 43 1 0 0 0 0 + 9 46 1 0 0 0 0 + 10 46 1 0 0 0 0 + 10 47 1 0 0 0 0 + 11 46 2 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 65 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 49 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 50 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 51 1 0 0 0 0 + 16 52 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 53 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 55 1 0 0 0 0 + 19 56 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 57 1 0 0 0 0 + 20 58 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 59 1 0 0 0 0 + 22 60 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 24 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 28 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 31 1 0 0 0 0 + 29 33 1 0 0 0 0 + 30 66 1 0 0 0 0 + 30 67 1 0 0 0 0 + 30 68 1 0 0 0 0 + 31 34 2 0 0 0 0 + 31 69 1 0 0 0 0 + 32 37 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 70 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 71 1 0 0 0 0 + 36 72 1 0 0 0 0 + 36 73 1 0 0 0 0 + 36 74 1 0 0 0 0 + 37 38 2 0 0 0 0 + 37 39 1 0 0 0 0 + 38 41 1 0 0 0 0 + 38 75 1 0 0 0 0 + 39 40 2 0 0 0 0 + 39 76 1 0 0 0 0 + 40 43 1 0 0 0 0 + 41 43 2 0 0 0 0 + 42 77 1 0 0 0 0 + 42 78 1 0 0 0 0 + 42 79 1 0 0 0 0 + 44 80 1 0 0 0 0 + 44 81 1 0 0 0 0 + 44 82 1 0 0 0 0 + 45 83 1 0 0 0 0 + 45 84 1 0 0 0 0 + 45 85 1 0 0 0 0 + 47 48 1 0 0 0 0 + 47 86 1 0 0 0 0 + 47 87 1 0 0 0 0 + 48 88 1 0 0 0 0 + 48 89 1 0 0 0 0 + 48 90 1 0 0 0 0 +M END +> +6769 + +> +1.4 + +> +1 +7 +3 +8 +11 +9 +6 +5 +4 +10 +2 + +> +48 +1 -0.56 +10 -0.43 +11 -0.57 +12 -0.81 +13 0.03 +17 0.06 +18 0.45 +19 0.27 +2 -0.43 +21 0.28 +22 0.28 +23 -0.33 +24 0.27 +25 -0.18 +26 0.18 +27 0.66 +29 -0.15 +3 -0.43 +30 0.28 +31 -0.15 +32 0.63 +33 -0.15 +34 -0.15 +35 0.08 +36 0.28 +37 0.09 +38 -0.15 +39 -0.15 +4 -0.57 +40 0.08 +41 0.08 +42 0.28 +43 0.08 +44 0.28 +45 0.28 +46 0.87 +47 0.28 +5 -0.57 +6 -0.36 +65 0.27 +69 0.15 +7 -0.36 +70 0.15 +71 0.15 +75 0.15 +76 0.15 +8 -0.36 +9 -0.23 + +> +14.6 + +> +15 +1 1 acceptor +1 12 cation +1 13 cation +1 13 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +5 13 23 25 28 29 rings +6 12 14 15 16 18 19 rings +6 12 18 23 24 25 26 rings +6 14 15 17 20 21 22 rings +6 28 29 31 33 34 35 rings +6 37 38 39 40 41 43 rings + +> +48 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00001A7100000001 + +> +160.6084 + +> +76.434 + +> +10076449 9 16950285096417440769 +10190108 129 18411695474902340894 +11456790 92 18335996307423539785 +12089408 11 17632852032179361854 +12144603 126 17918276433234562939 +12664476 115 16805326596356726275 +13811026 1 18259977172088440196 +15289351 153 10591773073822447318 +15776043 110 18335424526679364355 +15840311 113 17703782670259766712 +16992787 43 18411411852895818788 +17852330 31 18337115674321141123 +19315958 150 17561089064118205239 +19611394 137 18187086166044586618 +20105231 36 18342734101635848366 +20501277 279 18339634630123004400 +22149856 69 18342173328960962936 +24771293 8 18060134336850006783 +25269216 80 15357696371237908925 +2747138 104 18260829289980108682 +3178227 256 18335700568501378590 +3552219 110 17988923354392306344 +4149490 64 16443359713869264421 +4461854 278 18343865524206229302 +5028188 123 16845001434025845494 +6523845 18 10663815260979143699 +6691757 9 16630521869717792375 +9962374 69 18337938099595411335 + +> +913.29 +36.18 +3.48 +2.24 +25.2 +2.75 +-0.14 +-2.36 +-22.02 +-6.37 +0.36 +7.21 +-0.41 +-1.8 + +> +1976.908 + +> +493.8 + +> +2 +5 +10 + +$$$$ +6634 + -OEChem-09031415193D + + 27 28 0 0 0 0 0 0 0999 V2000 + 4.2522 2.3349 0.4532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7545 -2.2090 0.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6643 -3.1578 -0.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2995 -2.4704 1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6082 -2.0058 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3340 3.1465 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -0.9510 0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0495 0.0705 0.8539 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5117 -0.6364 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4805 -0.3553 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1479 0.3391 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7217 1.8763 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0854 0.9010 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7529 1.5954 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4887 -0.8965 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5675 0.1377 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4325 1.1770 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1542 1.1039 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4262 -2.1796 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7741 -1.0967 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3951 0.1434 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8377 1.1084 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4604 2.3474 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9787 0.1524 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5303 2.0172 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0352 3.3515 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0692 3.8545 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 15 2 0 0 0 0 + 8 18 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 25 1 0 0 0 0 +M END +> +6634 + +> +0.6 + +> +1 +19 +2 +14 +5 +18 +4 +20 +3 +16 +21 +8 +10 +22 +9 +17 +6 +12 +15 +13 +23 +7 +11 + +> +27 +1 -0.18 +10 -0.15 +11 -0.15 +12 0.1 +13 -0.15 +14 -0.15 +15 0.51 +16 -0.15 +17 -0.15 +18 0.49 +19 0.42 +2 1.45 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.4 +27 0.4 +3 -0.65 +4 -0.65 +5 -0.76 +6 -0.9 +7 -0.31 +8 -0.31 +9 -0.01 + +> +3 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 cation +1 6 donor +1 7 acceptor +1 8 acceptor +6 7 8 15 16 17 18 rings +6 9 10 11 12 13 14 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000019EA00000001 + +> +47.9292 + +> +47.286 + +> +11370993 70 18411128117590287596 +11640471 11 18186516618235109296 +12173636 292 18410857646757425037 +13764800 53 18268445683375242986 +13965767 371 17969779679208715380 +15276787 5 15357976728869027012 +15775835 57 18336548231003687700 +16945 1 18341898532136489263 +17980427 23 17693624079792190691 +18186145 218 18057052315309640765 +18522851 12 9222940538707631524 +18981168 100 18195838269230773574 +192875 21 18267562711103164540 +19765921 60 18341326687432184281 +20361792 2 10015286997658252937 +20510252 161 18196376042101911690 +20671657 1 18336829663289324742 +21524375 3 18335145232828881119 +23419403 2 16840214297220731779 +23557571 272 18056205918957962390 +23558518 356 18334018306240706179 +23559900 14 18130788933113859202 +2748010 2 18193020160857250703 +305870 269 18190741925382695419 +474 4 18264770948280711297 +49207404 50 17974039204951359065 +526903 126 18272370875678451081 +7364860 26 17764025762153136383 +7832392 63 17116920219460264369 +81228 2 18050032139677514971 +84936 182 18198619926090559905 +9981440 41 18342448292424719002 + +> +344.49 +6.11 +3.29 +1.25 +4.34 +0.36 +0 +-5.21 +0.06 +-2.11 +-0.42 +0.16 +0.13 +0.05 + +> +711.865 + +> +197.7 + +> +2 +5 +10 + +$$$$ +6234 + -OEChem-09031415193D + + 13 13 0 1 0 0 0 0 0999 V2000 + -1.7919 0.0017 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3808 1.4506 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9168 1.0954 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4961 -1.4060 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3914 -0.7225 0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9581 -1.1481 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3985 0.7289 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4310 -0.8084 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9317 -1.4043 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3785 -1.9939 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2957 1.9924 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4407 -2.4049 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3780 -1.0862 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 7 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 +M END +> +6234 + +> +0.4 + +> +1 + +> +10 +1 -0.32 +11 0.37 +12 0.36 +13 0.36 +2 -0.57 +3 -0.39 +4 -0.99 +5 0.33 +6 0.28 +7 0.57 + +> +0.8 + +> +5 +1 2 acceptor +1 3 donor +1 4 cation +1 4 donor +5 1 3 5 6 7 rings + +> +7 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000185A00000001 + +> +6.9503 + +> +25.371 + +> +16714656 1 17763749784513012078 +20096714 4 18338234976361365249 +21040471 1 18049721020641016969 +29004967 10 18194407697039054483 +5943 1 17413626915233368890 + +> +122.36 +1.78 +1.61 +0.6 +0.16 +0.19 +0.02 +-0.11 +-0.07 +-0.43 +-0.1 +-0.01 +0.05 +0.03 + +> +243.766 + +> +74.2 + +> +2 +5 +10 + +$$$$ +5959 + -OEChem-09031415193D + + 32 32 0 1 0 0 0 0 0999 V2000 + -5.6487 1.8392 0.5707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1225 -0.7375 -0.7207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6465 0.9864 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2419 -2.7009 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5739 0.8392 -1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9774 -0.5362 -0.0210 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.4962 1.2406 -1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6655 -0.2485 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1525 0.3025 -0.4580 N 0 3 0 0 0 0 0 0 0 0 0 0 + -1.2974 -0.2614 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3259 -0.1677 1.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1271 -0.0428 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0827 -1.4926 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0423 -0.9644 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5126 0.9908 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6981 0.3097 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3828 -0.8493 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8530 1.1061 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7882 0.1858 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0290 0.2009 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1860 0.6296 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4648 -1.0347 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0800 -1.4876 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8072 -1.5032 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8695 -0.7328 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7383 -1.7751 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8019 1.7242 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5825 0.9159 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0832 -1.5844 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1331 1.9267 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0910 -3.4334 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9533 -0.2982 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 27 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 30 1 0 0 0 0 + 20 32 1 0 0 0 0 +M CHG 2 6 -1 9 1 +M END +> +5959 + +> +0.8 + +> +1 +21 +18 +2 +9 +15 +11 +14 +13 +19 +20 +17 +16 +5 +6 +7 +3 +4 +8 +12 +10 + +> +27 +1 -0.29 +10 0.3 +11 0.42 +12 -0.14 +13 0.28 +14 -0.15 +15 -0.15 +16 0.57 +17 -0.15 +18 -0.15 +19 0.13 +2 -0.29 +20 0.64 +25 0.37 +26 0.15 +27 0.15 +28 0.4 +29 0.15 +3 -0.68 +30 0.15 +31 0.4 +4 -0.68 +5 -0.57 +6 -0.52 +7 -0.52 +8 -0.73 +9 0.91 + +> +7 + +> +10 +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 anion +1 7 acceptor +1 8 donor +6 12 14 15 17 18 19 rings + +> +20 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000174700000001 + +> +45.9179 + +> +50.835 + +> +11132069 177 13262679210196156219 +11796584 16 16917348139017875086 +12236239 1 18411982451120306048 +12670543 26 17418098671994364061 +12730499 353 17022907830704916066 +12788726 201 17774727450254175216 +12815109 37 14979956969197278180 +12916748 109 15936412212635425061 +13533116 47 17632016343486984118 +14115302 16 18201719595666660562 +14251752 14 17775287110257346245 +14341114 176 17313107406570575177 +14911166 2 17918274268090815419 +15048467 5 17967253095961139453 +15099037 51 18342740723382667502 +15183329 4 18410295787540749220 +16752209 62 17917147204221462176 +17834072 33 18113613512840848503 +18186145 218 17917414450446397961 +187816 3 17704073997184468451 +20374829 77 16056878026626267100 +20645476 183 18410289246147873311 +20645477 70 18114177476575694954 +20681677 155 18341328976570845970 +20871999 31 18269832167569828863 +22079108 93 16081089307140422392 +221357 26 17968088720566878277 +22224240 67 14851607696043850185 +22854114 59 15213297513235351633 +23402539 116 17847059969538807553 +23402655 69 18333452062526682640 +23536379 177 18411419492424001720 +23559900 14 17774998042611783136 +26918003 58 11600004366613509789 +29717793 49 18201446844369940964 +3004659 81 18343022143343013590 +347723 3 18201720634763955208 +3545911 37 17676489449245265001 +3759504 43 18408041840238816643 +439807 62 10951178149303153189 +542803 24 18411699876837760825 +58051976 100 18336542836841314031 +59682541 35 15285937887402553617 +59755656 215 16773801350918665197 +59755656 520 18342453751560494655 +633830 44 17417513783849180737 +69474 34 13118004422083536943 +8272917 22 18188492358873221011 + +> +376.02 +13.82 +1.6 +1.21 +2.41 +0.48 +0.1 +-3.24 +-2.94 +0.96 +-0.13 +0 +-0.14 +-1.25 + +> +754.646 + +> +221.6 + +> +2 +5 +10 + +$$$$ +5770 + -OEChem-09031415193D + + 84 89 0 1 0 0 0 0 0999 V2000 + -1.5548 2.9755 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7694 0.4039 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5812 3.2462 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7559 3.6875 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5769 -0.2662 -2.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6070 0.5421 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5980 -0.1021 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2176 -1.1014 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6153 -0.7853 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8435 -2.1828 0.0356 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7974 -0.0243 0.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4736 0.6751 -0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7838 -0.4496 -1.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7371 0.2063 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6452 1.9741 -0.7355 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4838 -1.1362 0.8797 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6021 -1.7463 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6700 -0.6591 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8173 1.7912 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4803 0.6331 -1.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9567 -1.0529 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6213 -3.4462 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7063 -2.0592 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0793 -3.3311 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3046 3.0677 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0538 -1.6127 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0831 -0.3340 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7520 3.0530 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2558 -2.1673 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7237 -0.0456 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2604 0.4152 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4394 -1.4275 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4393 -0.1562 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3292 4.2648 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0117 -0.2420 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0164 -0.5851 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2174 -0.0809 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4276 -0.2628 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2266 -0.7669 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5441 1.8371 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4322 -0.6057 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1430 -1.2571 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9429 -1.2468 3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1910 0.3608 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4508 0.8563 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7595 -0.1515 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2881 0.9746 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7838 0.0927 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6443 2.3244 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3975 -1.4731 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 -1.5895 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0639 -2.5367 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7214 -1.0634 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1441 -1.4221 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8601 1.6185 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5847 0.9381 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6386 -3.7996 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0969 -4.2282 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6582 -4.1904 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0917 -3.3588 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5276 0.8384 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5944 2.6708 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6950 2.5695 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9577 4.1143 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2714 -3.1574 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1968 1.3967 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3660 -1.8569 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8443 5.2374 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4334 4.0194 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3249 4.3069 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0571 -0.7167 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2232 0.1906 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9173 2.5189 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2361 1.7857 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5591 2.2480 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4523 -1.6394 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3604 -2.0362 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0770 -0.9697 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3709 -2.0722 2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3840 -0.3047 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1253 -1.5091 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.1259 0.0571 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4139 1.1321 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5199 0.7614 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 25 2 0 0 0 0 + 5 30 2 0 0 0 0 + 6 33 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 38 1 0 0 0 0 + 7 42 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 41 1 0 0 0 0 + 9 44 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 61 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 45 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 46 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 47 1 0 0 0 0 + 14 48 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 49 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 17 52 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 55 1 0 0 0 0 + 20 56 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 29 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 62 1 0 0 0 0 + 28 63 1 0 0 0 0 + 28 64 1 0 0 0 0 + 29 32 2 0 0 0 0 + 29 65 1 0 0 0 0 + 30 35 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 66 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 67 1 0 0 0 0 + 34 68 1 0 0 0 0 + 34 69 1 0 0 0 0 + 34 70 1 0 0 0 0 + 35 36 2 0 0 0 0 + 35 37 1 0 0 0 0 + 36 39 1 0 0 0 0 + 36 71 1 0 0 0 0 + 37 38 2 0 0 0 0 + 37 72 1 0 0 0 0 + 38 41 1 0 0 0 0 + 39 41 2 0 0 0 0 + 40 73 1 0 0 0 0 + 40 74 1 0 0 0 0 + 40 75 1 0 0 0 0 + 42 76 1 0 0 0 0 + 42 77 1 0 0 0 0 + 42 78 1 0 0 0 0 + 43 79 1 0 0 0 0 + 43 80 1 0 0 0 0 + 43 81 1 0 0 0 0 + 44 82 1 0 0 0 0 + 44 83 1 0 0 0 0 + 44 84 1 0 0 0 0 +M END +> +5770 + +> +1.2 + +> +1 +33 +25 +14 +17 +29 +27 +13 +32 +21 +16 +5 +19 +20 +7 +34 +31 +10 +8 +24 +23 +3 +28 +22 +4 +26 +15 +18 +11 +30 +6 +12 +9 +2 + +> +45 +1 -0.56 +10 -0.81 +11 0.03 +15 0.06 +16 0.45 +17 0.27 +19 0.28 +2 -0.43 +20 0.28 +21 -0.33 +22 0.27 +23 -0.18 +24 0.18 +25 0.66 +27 -0.15 +28 0.28 +29 -0.15 +3 -0.43 +30 0.63 +31 -0.15 +32 -0.15 +33 0.08 +34 0.28 +35 0.09 +36 -0.15 +37 -0.15 +38 0.08 +39 0.08 +4 -0.57 +40 0.28 +41 0.08 +42 0.28 +43 0.28 +44 0.28 +5 -0.57 +6 -0.36 +61 0.27 +65 0.15 +66 0.15 +67 0.15 +7 -0.36 +71 0.15 +72 0.15 +8 -0.36 +9 -0.36 + +> +11.6 + +> +16 +1 1 acceptor +1 10 cation +1 11 cation +1 11 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +5 11 21 23 26 27 rings +6 10 12 13 14 16 17 rings +6 10 16 21 22 23 24 rings +6 12 13 15 18 19 20 rings +6 26 27 29 31 32 33 rings +6 35 36 37 38 39 41 rings + +> +44 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000168A00000001 + +> +159.9349 + +> +81.519 + +> +10190108 129 18342455924544459274 +10391435 84 17821731645382832427 +10653451 467 18261394472899896706 +10674148 151 15647054859674177341 +12373685 5 14201114596791094224 +12440605 4 17909830178078643911 +12522641 126 18188773993017066100 +12522641 24 17489016167760511888 +12857493 111 18260269646224201605 +13150687 139 9367345937940046848 +13383668 251 18267286802646435303 +13782708 43 17749962184855332411 +13811026 1 18334292063350622405 +14856354 85 16415471670935670455 +150020 25 17821728321278325566 +15131766 46 13540170772940427714 +15347591 1 18120365455044266854 +15392192 104 17060336327644080071 +15444296 7 18335982056505442820 +15721738 202 18342453734074508192 +15840311 113 17489299828553445696 +15927050 60 17908418405659646332 +16992787 43 18341328972908829260 +19611394 137 18261399957584079738 +20105231 36 18201438052498767590 +20501277 279 18341889723997257664 +21049683 271 18260265248673108380 +22149856 69 18271248218666667344 +24771293 8 17989489606864107815 +25269216 80 14779554513401279777 +2747138 104 18334862706096606658 +3178227 256 18409731781294372182 +335507 130 18343297060072916476 +3552219 110 17775006761290224128 +394071 54 18273496771132018910 +437795 51 18187080685170106484 +44426699 60 17096096904582837948 +4461854 278 18130792264970148086 +5028188 123 16630237113100522526 +6691757 9 16343701059104383935 +9962374 69 18340193185707781407 + +> +842.71 +29.84 +3.64 +1.85 +9.71 +3.12 +-0.82 +-8.79 +-6 +-5.54 +-0.07 +5.27 +-0.65 +1.29 + +> +1833.057 + +> +455.4 + +> +2 +5 +10 + +$$$$ +5568 + -OEChem-09031415193D + + 43 45 0 0 0 0 0 0 0999 V2000 + -1.6947 3.1524 0.1221 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8583 1.7724 -0.3395 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2971 0.2439 1.0932 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0550 -0.1244 -1.0361 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9856 0.1578 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0991 -4.5701 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6950 -1.1406 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4407 -2.2057 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1115 1.0179 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3324 0.4252 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1823 -3.6111 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0841 2.3925 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7703 1.7411 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4381 0.5386 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2841 -0.6066 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5184 1.3841 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0068 3.2396 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1055 1.9999 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3029 2.7367 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6086 -0.3442 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4039 -5.8870 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2091 -4.1054 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0206 0.9607 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9036 0.8323 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1575 -1.0744 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5196 -1.4511 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4119 -1.8744 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2627 -2.2642 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0714 -3.9326 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6484 -3.5651 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6808 -0.5042 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0500 -1.6496 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8574 4.3036 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4474 3.0172 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1259 3.4146 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3160 -1.1626 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4327 -6.2480 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3045 -5.8721 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5491 -6.6233 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5394 -4.9053 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0788 -3.7937 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9052 -3.2920 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0492 1.1703 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 16 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 +M END +> +5568 + +> +0.8 + +> +1 +11 +8 +3 +9 +6 +5 +7 +4 +10 +2 + +> +30 +1 -0.2 +10 0.1 +11 0.27 +12 0.1 +13 0.1 +14 -0.15 +15 -0.15 +16 -0.14 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.34 +20 -0.15 +21 0.27 +22 0.27 +23 -0.15 +24 1.16 +3 -0.34 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 -0.34 +43 0.15 +5 -0.57 +6 -0.81 +7 0.37 +9 0.1 + +> +5.4 + +> +5 +1 5 cation +1 6 cation +6 1 5 9 10 12 13 rings +6 10 13 15 18 20 23 rings +6 9 12 14 16 17 19 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015C000000001 + +> +74.7907 + +> +25.402 + +> +10411042 1 17473542448490975907 +10693767 8 18201425936074005927 +10940486 97 18045223992962982692 +12553582 1 16751847758760983978 +12788726 201 17613708640948604627 +12839892 36 18194098756036350744 +13140716 1 18412267268120429489 +13690498 29 17615716337002442326 +138480 1 17906170646555799663 +14251757 5 18193295197946939036 +14790565 3 18409455794991486625 +15196674 1 18335982073137548737 +15403338 16 16880173530428726706 +15961568 22 17616808834965656138 +16719943 64 18410011048721696406 +16728300 4 17534592985809512778 +19591789 44 18265332992269950075 +19930381 70 18266179430965075150 +20028762 73 18199466735481902335 +20775438 99 16544640356354136855 +21267235 1 18336834177727402537 +21478907 32 17473262557856349467 +22033318 11 16679546034841582627 +22849339 104 18121806047109851390 +23366157 5 17900828145500157443 +23402539 116 18412256263849552077 +23559900 14 17979344262043842274 +23566358 2 18047462327927451261 +266924 87 18194403294708437340 +283562 15 18343023268123597361 +3084891 72 18410853278385301257 +3084891 8 18263924341232990301 +3298306 158 18410014303821454575 +3380486 145 17471308712882639305 +34934 24 18261950877455566880 +352729 6 18336275633914119801 +4017518 198 18201434767139079174 +4280585 95 17328291455633542195 +43471831 8 18338515218682494505 +532947 4 18340210665634059382 +57307002 85 17460057226086274547 +59755656 215 18337954489828818541 +6138700 20 18265897960884809286 +7164475 11 17400077968398908556 +9709674 26 18050850214783007545 + +> +465.97 +7.72 +6.61 +0.87 +2.75 +11.06 +0 +-3.91 +-1.46 +-5.72 +-0.6 +-0.27 +0.35 +0.25 + +> +982.652 + +> +266.6 + +> +2 +5 +10 + +$$$$ +5566 + -OEChem-09031415193D + + 52 55 0 0 0 0 0 0 0999 V2000 + -0.9115 -2.6737 -1.4913 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1881 1.2890 -0.2607 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2253 1.4078 1.6792 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5897 2.7257 0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5124 1.3371 -0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3697 1.7702 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3672 -0.4324 0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0880 2.4955 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3781 0.9237 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1631 1.6350 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5033 2.1841 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7939 0.6130 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2018 1.9354 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0732 0.8131 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7182 1.4707 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6738 -0.4566 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5223 -1.5359 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0489 -1.4391 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3647 -2.6255 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6654 0.4714 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5781 -1.6142 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9569 0.4403 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3484 -1.4628 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2455 -3.7207 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2978 -0.5259 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4477 -2.7074 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2832 -3.7602 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9701 1.4426 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5081 2.7622 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1123 3.3762 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4209 1.7018 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9729 0.0183 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1723 2.4922 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7747 0.7862 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9106 3.0876 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4589 1.4049 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7680 -0.2666 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4149 0.3544 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4759 2.8635 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7705 2.1656 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6080 1.0993 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0416 0.7643 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3726 1.2063 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7294 0.6447 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1608 2.3514 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4661 1.2376 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7421 -0.8699 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6351 -2.2144 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1313 -4.5574 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2941 -0.5701 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2437 -2.7374 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9554 -4.6121 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 22 2 0 0 0 0 + 20 46 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 48 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 51 1 0 0 0 0 + 27 52 1 0 0 0 0 +M END +> +5566 + +> +0.8 + +> +3 +9 +29 +34 +24 +33 +30 +31 +15 +2 +21 +23 +1 +26 +19 +32 +18 +13 +27 +25 +6 +12 +4 +14 +7 +28 +22 +16 +11 +8 +17 +20 +5 +10 + +> +34 +1 -0.2 +10 0.27 +11 0.27 +12 0.27 +14 0.37 +15 0.27 +16 0.1 +17 0.1 +18 0.1 +19 0.1 +2 -0.34 +20 -0.15 +21 -0.15 +22 -0.14 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 1.16 +3 -0.34 +4 -0.34 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +50 0.15 +51 0.15 +52 0.15 +6 -0.81 +7 -0.57 +8 0.27 +9 0.27 + +> +6.6 + +> +7 +1 5 cation +1 6 cation +1 7 cation +6 1 7 16 17 18 19 rings +6 16 18 20 22 23 25 rings +6 17 19 21 24 26 27 rings +6 5 6 8 9 11 12 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015BE00000003 + +> +78.7644 + +> +35.556 + +> +10369192 42 17387156323097483460 +11578080 2 16444450309445985095 +12035759 4 18272377425281654578 +12156800 1 16341981448118581934 +12422481 6 17897137184024287472 +12644460 14 18335991861367315115 +12788726 201 17560526092521006097 +14251751 93 18267304429092432967 +144659 178 17048238125898634832 +14713325 29 18043536225059703435 +14790565 3 18412542115349866904 +14840074 17 17967805072921868532 +15664445 248 17983868778426461950 +17913733 40 18337692874448263963 +1813 80 17975410218225279955 +20511986 3 18131340921662076828 +21298829 104 18410569609598011768 +22393880 68 18201713002886709973 +23558518 356 17833269001413236716 +25147074 1 18272358764498248607 +3411729 13 18260833652749139617 +38695281 34 18411702088566764990 +404807 14 16336990528975848750 +4098825 35 11455886941746046187 +5265222 85 18191318263556833156 +5283173 99 18057604459320874944 +5385378 56 18337117773874339905 +57091435 65 18337391526330832823 +7226269 152 18130513023777039176 +79837 15 18116998990362495747 + +> +543.31 +11.74 +4.19 +1.43 +0.27 +3.37 +-0.01 +-11.31 +0.79 +1.94 +-0.55 +0.09 +0.47 +-2.01 + +> +1151.608 + +> +308.1 + +> +2 +5 +10 + +$$$$ +5452 + -OEChem-09031415193D + + 51 54 0 1 0 0 0 0 0999 V2000 + -3.7686 -1.2561 -0.1060 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8999 -4.0273 0.6462 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2614 2.5755 0.3773 N 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0269 0.1574 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3530 1.9435 -0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1376 0.9323 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0950 1.2965 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8808 -0.0983 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9444 1.6114 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7460 0.5967 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1764 0.7512 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6197 3.6270 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9669 -1.2111 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1337 1.0140 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1422 -1.9542 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4247 0.4913 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2615 -1.8815 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9928 2.4178 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0769 -3.3091 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5175 1.3451 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3208 -3.2269 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0815 3.2615 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8496 -3.9422 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3457 2.7247 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6306 -3.8394 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0199 2.7343 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8878 1.4938 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5304 0.4349 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5619 2.0343 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3707 0.5212 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5094 -0.7234 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1848 -0.7649 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2340 1.0883 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6458 2.1400 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1897 -0.1491 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5780 1.1080 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6600 -0.0016 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0867 1.5429 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0987 4.3382 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3757 4.2029 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9067 3.2362 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1993 -1.3727 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0431 2.9165 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9845 -3.8867 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5171 0.9428 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9370 4.3376 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8296 -4.9900 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1954 3.3758 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7533 -2.7884 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9983 -4.3268 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6140 -4.3168 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 +M END +> +5452 + +> +0.8 + +> +1 +64 +23 +59 +49 +37 +62 +45 +26 +53 +63 +40 +57 +44 +61 +3 +48 +33 +20 +6 +5 +27 +46 +12 +2 +47 +54 +7 +29 +36 +4 +52 +15 +21 +22 +50 +11 +55 +43 +56 +24 +14 +13 +18 +32 +35 +31 +10 +16 +19 +9 +51 +34 +58 +25 +8 +60 +17 +30 +39 +41 +42 +28 +38 + +> +28 +1 -0.2 +11 0.37 +12 0.27 +13 0.1 +14 0.1 +15 0.1 +16 0.1 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.33 +20 -0.15 +21 0.1 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.23 +3 -0.81 +4 -0.57 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 0.27 +9 0.27 + +> +5.6 + +> +7 +1 25 hydrophobe +1 3 cation +1 4 cation +6 1 4 13 14 15 16 rings +6 13 15 17 19 21 23 rings +6 14 16 18 20 22 24 rings +6 3 5 6 8 9 10 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000154C00000001 + +> +77.8809 + +> +35.553 + +> +10319926 262 18196920271058060848 +1100329 8 18050006584590390075 +11049842 53 18189637049958011060 +11370993 70 18411414033663103752 +11513181 2 18272929380246282983 +12173636 292 18266174113832174325 +12422481 6 17899951886741731818 +12553582 1 17112141192164861406 +12788726 201 17683815684484488618 +12925494 130 18122626051083505881 +13140716 1 18048321334012947027 +138480 1 17616813232404589555 +14081887 123 17763458813495595920 +14178342 30 18119519093094725952 +14466204 15 18412257316601524624 +14790565 3 17904494999567129958 +14844126 61 17687731058217944256 +14866123 147 18408882945111567834 +14955137 171 17547877160942651603 +15042514 8 18119251911742614363 +15230672 131 18334580102113677126 +15927050 60 18411703149276280174 +16110190 28 18117534316167360138 +19591789 44 18120378661599015183 +20028762 73 17550399866035686863 +20510252 161 18197220462889946905 +20642791 178 17828503374468330388 +20642791 35 17979077076713742110 +23558518 356 18262801907327364582 +23559900 14 18341901826735426516 +25147074 1 17985537855095778805 +3084891 72 18121777498335945455 +3091708 16 9266996775979704787 +3298306 158 18411983516193035348 +338550 245 18261682475968421510 +350125 39 18264497187349802045 +352729 6 18118129297121710951 +469060 322 18192454037582433345 +5265222 85 18264222447293567452 +5309563 4 16753250735339186384 +532947 4 18194396693327385359 +58807428 26 18408611353118056977 +59755656 215 18409449155060899693 +6443956 14 17977950077474301388 +653340 110 18195520622340169978 +79837 15 18335425698704549075 +9709674 26 18270684306566867980 +9981440 41 18335419050453916585 + +> +512.23 +8.39 +6.1 +1.02 +0.18 +4.28 +-0.06 +-6.07 +0.53 +-1.54 +1.42 +-0.89 +-0.17 +0.86 + +> +1064.011 + +> +293.1 + +> +2 +5 +10 + +$$$$ +5440 + -OEChem-09031415193D + + 56 59 0 0 0 0 0 0 0999 V2000 + -2.4841 -0.1625 -2.2022 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0129 4.8763 0.7776 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4276 -1.6217 0.6693 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8261 -1.6872 -0.9437 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6510 -0.0926 0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7825 -2.8071 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9521 -0.4070 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9799 -1.5309 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3005 -2.9024 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4702 -0.5019 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5886 -0.3823 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9114 -0.2624 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2742 -1.7782 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4393 1.1072 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5712 -1.1100 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7982 1.2072 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0425 -1.2296 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8972 2.2616 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0842 -2.0223 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5931 2.4020 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7003 3.4482 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9616 -2.2353 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0457 3.5175 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0014 -3.0168 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4383 -3.1253 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6039 4.2509 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4263 3.8046 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2892 -2.7862 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4433 -3.7132 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7918 0.4777 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4674 -0.2255 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4857 -1.4189 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6090 -2.4648 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5151 -3.7727 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7827 -3.0774 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9637 -0.5225 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8111 0.4033 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0919 -0.5264 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9523 0.5732 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1536 -1.1696 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1319 0.5450 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6554 -0.8890 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8029 -1.8773 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5318 -2.6386 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6455 2.2661 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8506 -1.9689 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8592 2.4760 -3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3176 -2.3350 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9004 4.4283 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3826 -3.6949 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1517 -3.8951 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4787 3.4298 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1218 5.0617 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 2.9295 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5440 4.6073 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4300 3.5195 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 13 43 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 21 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 27 56 1 0 0 0 0 +M END +> +5440 + +> +0.8 + +> +1 +108 +149 +129 +66 +37 +19 +7 +144 +86 +143 +81 +55 +45 +18 +116 +96 +44 +110 +57 +147 +135 +94 +78 +56 +34 +22 +88 +63 +102 +31 +36 +79 +132 +131 +62 +33 +111 +83 +3 +39 +41 +10 +114 +112 +103 +134 +105 +138 +21 +92 +146 +126 +84 +69 +24 +71 +16 +136 +49 +148 +139 +106 +117 +90 +25 +58 +109 +5 +133 +40 +9 +51 +77 +101 +72 +67 +46 +61 +100 +2 +119 +54 +137 +4 +53 +42 +120 +15 +85 +52 +125 +47 +97 +140 +13 +73 +121 +23 +14 +127 +74 +87 +28 +68 +82 +80 +20 +50 +60 +91 +65 +89 +104 +95 +113 +93 +32 +115 +142 +35 +38 +48 +17 +141 +128 +118 +12 +27 +98 +124 +43 +11 +123 +26 +59 +76 +29 +107 +130 +75 +70 +6 +30 +99 +122 +8 +145 +64 + +> +32 +1 -0.2 +10 0.27 +12 0.37 +13 0.27 +14 0.1 +15 0.1 +16 0.1 +17 0.1 +18 -0.15 +19 -0.15 +2 -0.33 +20 -0.15 +21 0.1 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.23 +3 -0.81 +4 -0.81 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.57 +50 0.15 +51 0.15 +6 0.27 +7 0.27 +8 0.27 +9 0.27 + +> +7.6 + +> +8 +1 27 hydrophobe +1 3 cation +1 4 cation +1 5 cation +6 1 5 14 15 16 17 rings +6 14 16 18 20 21 23 rings +6 15 17 19 22 24 25 rings +6 3 4 6 7 9 10 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000154000000001 + +> +82.0745 + +> +40.63 + +> +11045515 52 18334017215608773511 +11101153 10 18261690254760700468 +11477941 20 18335151882071051134 +11488393 25 18047739679186535491 +11607047 141 18050308139568598875 +12788726 201 18119237381741547475 +1361 2 17908141328275687920 +13761468 95 17105105997585333828 +14251757 5 18194116322157198471 +14659021 117 17834937704109299498 +14713325 29 18196660596628319358 +14955137 171 18262822721593638371 +15463212 79 17402596460143967512 +15475509 8 18338502077095659455 +15849732 13 18337124371819605355 +15876981 60 18263940860378311852 +16991981 162 18050573941454212936 +16994733 274 14129328560824866879 +1813 80 18128836277092274343 +19930381 70 18267303321175467392 +20101258 96 18341058440675092392 +20775438 99 17834627809038787589 +20905425 154 17391310299829611537 +21344244 246 17835238226686043678 +21599406 157 17770249088952519326 +22182313 1 17389641297514135075 +22393880 68 18194125110531581526 +22907989 373 18193265304674254967 +23557571 272 18194373668213362378 +24893989 43 16466059119183436717 +38695281 34 17546716514628792075 +4017518 198 17259348190254578620 +469060 322 17846199051850065383 +497634 4 17988657250549679210 +5309563 4 18341050813040086430 +532947 4 18049156971302549017 +6287921 2 17981599674004079995 +6669772 16 17621322768067302924 +70251023 43 18410011065363391666 +84936 31 17834105730162699275 + +> +548.4 +9 +6.46 +1.84 +9.27 +7.77 +-0.23 +-13.18 +-2.96 +1.98 +0.59 +-1.09 +0.31 +2.08 + +> +1129.636 + +> +316.1 + +> +2 +5 +10 + +$$$$ +5405 + -OEChem-09031415193D + + 76 79 0 1 0 0 0 0 0999 V2000 + 2.6482 0.0636 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2219 -3.3124 -1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0003 -2.3519 0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3313 -0.6131 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3205 -2.0794 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8982 -0.0714 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2164 0.2308 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3574 -2.9118 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0175 -0.9702 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9190 -3.1868 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6515 -0.3252 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2171 1.7417 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3725 -2.9024 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6240 -3.2052 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1787 -0.9308 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1150 2.1985 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4250 -0.2232 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3202 2.6546 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0794 -2.9599 -0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.4794 -1.4345 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1160 3.5680 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7257 -0.7267 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3213 4.0242 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5336 -1.5280 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2529 -1.3323 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2191 4.4809 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8181 2.5291 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3713 1.1156 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6505 -1.2357 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8355 -0.4985 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0694 0.0861 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2543 0.8232 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9585 3.5962 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7928 2.9614 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2756 2.7255 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7115 -0.5975 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3146 -2.5307 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0218 -2.1744 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4727 -0.0121 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8430 0.9358 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7285 -2.9698 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3506 -3.9327 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0230 -0.5413 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2902 -0.9287 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7768 -3.0497 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7285 -4.2487 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0193 -3.5486 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6534 -1.8754 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8839 0.6542 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9497 -2.6235 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3760 -4.2549 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6078 -1.0315 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0424 1.5203 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0398 0.2280 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4224 2.3318 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7314 -3.6340 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8900 -1.9071 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0389 3.9240 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3269 -0.6506 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4066 4.7352 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2652 -1.7254 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2216 5.5473 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2036 -2.0275 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9682 -0.7067 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1098 -3.0431 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9418 0.2853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6763 1.5835 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3483 4.6077 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9184 3.5928 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9668 3.4252 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0937 4.0089 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4736 2.3589 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7860 2.8509 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9955 2.1170 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3524 2.4423 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5949 3.7700 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 49 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 65 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 37 1 0 0 0 0 + 5 38 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 39 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 41 1 0 0 0 0 + 8 42 1 0 0 0 0 + 9 43 1 0 0 0 0 + 9 44 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 45 1 0 0 0 0 + 10 46 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 47 1 0 0 0 0 + 13 48 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 50 1 0 0 0 0 + 14 51 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 52 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 53 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 54 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 55 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 56 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 57 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 58 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 59 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 60 1 0 0 0 0 + 24 29 2 0 0 0 0 + 24 30 1 0 0 0 0 + 25 61 1 0 0 0 0 + 26 62 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 33 1 0 0 0 0 + 27 34 1 0 0 0 0 + 27 35 1 0 0 0 0 + 28 31 2 0 0 0 0 + 28 32 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 64 1 0 0 0 0 + 31 66 1 0 0 0 0 + 32 67 1 0 0 0 0 + 33 68 1 0 0 0 0 + 33 69 1 0 0 0 0 + 33 70 1 0 0 0 0 + 34 71 1 0 0 0 0 + 34 72 1 0 0 0 0 + 34 73 1 0 0 0 0 + 35 74 1 0 0 0 0 + 35 75 1 0 0 0 0 + 35 76 1 0 0 0 0 +M END +> +5405 + +> +1 + +> +1 +177 +90 +194 +172 +11 +72 +45 +77 +120 +178 +15 +95 +113 +83 +39 +110 +115 +125 +86 +29 +148 +44 +52 +104 +97 +154 +139 +91 +123 +6 +145 +85 +135 +53 +73 +55 +101 +69 +18 +118 +185 +167 +71 +161 +96 +181 +188 +89 +127 +147 +203 +133 +105 +149 +129 +60 +112 +56 +48 +31 +182 +130 +169 +176 +175 +186 +57 +122 +150 +168 +88 +7 +141 +152 +206 +159 +8 +119 +191 +93 +156 +184 +67 +199 +34 +207 +99 +38 +13 +70 +201 +41 +124 +174 +46 +98 +189 +183 +30 +107 +24 +37 +163 +144 +140 +205 +204 +50 +151 +102 +103 +200 +51 +84 +4 +157 +49 +179 +32 +54 +134 +62 +81 +137 +198 +158 +171 +25 +100 +22 +106 +155 +138 +64 +126 +114 +43 +208 +196 +202 +192 +142 +36 +166 +165 +80 +121 +190 +10 +170 +65 +160 +197 +116 +164 +82 +33 +75 +153 +66 +146 +79 +14 +136 +19 +27 +68 +16 +195 +26 +193 +47 +132 +78 +162 +58 +109 +21 +20 +173 +143 +180 +187 +87 +128 +12 +23 +63 +76 +131 +111 +35 +3 +28 +61 +92 +17 +42 +5 +40 +9 +108 +94 +117 +2 +74 +59 + +> +43 +1 -0.68 +10 0.27 +11 -0.14 +12 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.42 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.14 +25 -0.15 +26 -0.15 +27 0.14 +28 -0.14 +29 -0.15 +3 -0.81 +30 -0.15 +31 -0.15 +32 -0.15 +49 0.4 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +57 0.15 +58 0.15 +59 0.15 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.4 +66 0.15 +67 0.15 +7 0.57 +8 0.27 +9 0.27 + +> +10.2 + +> +10 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 cation +4 27 33 34 35 hydrophobe +6 11 15 17 20 22 25 rings +6 12 16 18 21 23 26 rings +6 24 28 29 30 31 32 rings +6 3 4 5 6 8 9 rings + +> +35 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000151D00000001 + +> +106.9818 + +> +50.746 + +> +10439779 11 18335692841539364970 +10815517 723 18186801357376604492 +10864689 126 18265891350603359701 +11456790 92 18113897144255308426 +11578080 2 17897451816686600220 +13835254 42 17757843603170357851 +14251764 38 18265330797061847624 +14279260 333 18271244907210530086 +14295345 954 17846503578358909596 +15183329 4 17749384893157289838 +15320291 9 18266457805498390973 +15406563 228 18409455773506087920 +15419009 47 18339923718979536774 +15968369 26 17841964944600079913 +15975801 100 17241599533860671076 +16112460 7 18261679267285362724 +16708801 149 18117547634207102305 +16992727 255 18335710386395937684 +21223535 225 18412256212378113767 +23559900 14 18339359794590889266 +249057 3 18341613676989023957 +25223398 141 16271059649227792743 +2747138 104 17896611772681437947 +2838139 119 18410009970484666027 +4144715 1 18337394962568693058 +508180 173 18410019810359574290 +6086070 43 18409448103063269018 +613672 6 12031504432337933295 +6431902 208 9799400127676155089 + +> +703.56 +19.55 +5.72 +1.53 +6.88 +3.6 +0.05 +6.01 +3.53 +2.83 +-0.62 +-0.37 +-0.26 +0.14 + +> +1495.646 + +> +390.3 + +> +2 +5 +10 + +$$$$ +5344 + -OEChem-09031415193D + + 31 32 0 0 0 0 0 0 0999 V2000 + 0.3220 1.1320 -0.3603 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6489 1.1014 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2935 1.7216 -1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0019 1.9723 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7014 -0.2540 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0139 0.9303 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7212 -1.2182 0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9072 0.4418 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0951 -0.0680 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0876 -1.0190 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2525 -0.3437 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6807 0.0677 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4002 0.2642 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9543 -2.4220 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9471 -0.4840 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.2873 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4401 -0.6615 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6230 -0.8738 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3186 -1.2064 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3146 0.1898 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8115 0.5427 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3592 -2.4961 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4597 -3.0126 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9272 -2.8802 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5396 -0.7730 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0393 -0.4218 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6505 -1.7603 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3175 -0.1383 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9938 -1.1562 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2817 -1.4913 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0783 -1.3486 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 17 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 29 1 0 0 0 0 +M END +> +5344 + +> +0.6 + +> +4 +2 +19 +1 +18 +11 +7 +16 +12 +3 +8 +5 +14 +9 +10 +17 +6 +13 +15 + +> +25 +1 1.45 +10 -0.18 +11 0.11 +12 -0.15 +13 -0.15 +14 0.18 +15 -0.15 +16 -0.15 +17 0.1 +18 0.18 +19 0.42 +2 -0.02 +20 0.15 +21 0.15 +25 0.15 +26 0.15 +3 -0.65 +30 0.4 +31 0.4 +4 -0.65 +5 -0.7 +6 -0.41 +7 -0.9 +8 -0.01 +9 0.29 + +> +3 + +> +8 +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 acceptor +1 7 cation +1 7 donor +5 2 6 9 10 11 rings +6 8 12 13 15 16 17 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000014E000000004 + +> +30.3629 + +> +40.613 + +> +11046707 91 18407758131614737788 +11578080 2 18042665329961952468 +12236239 1 18040720251226553212 +12251169 10 16272205297473414900 +12346177 29 18272078427307920503 +12507557 5 13901901237148497339 +12553582 1 17749378282721865482 +12633257 1 16773790424585264682 +12670546 177 14201402711196296491 +13675066 3 17632858628900487909 +13862211 1 18270399512271845551 +14252887 29 17203337684654662014 +14341114 176 17917712418007789824 +14386348 63 17918278640636690934 +14576447 43 17023181592352996346 +15188451 53 17774430703023008935 +15885798 251 18342177769292898329 +17804303 29 18413389852032281753 +1798214 20 17530679909608993842 +1813 80 18041005020385171220 +18186145 218 13695585542359841324 +18915474 69 17895196640421958302 +19141452 34 17989205979929628519 +193927 3 18334590043712591267 +19784866 140 16370721509025284312 +200 152 16805603634194324172 +20279233 1 17346885563137455647 +20281475 54 18336825389574903542 +204376 136 13470687057363827013 +20645477 70 15213289799500488482 +21033648 29 16415189032091375107 +21267235 1 18335709342360305379 +212847 35 9655580690979626286 +221357 26 14129052621264265655 +22646028 1 18333731333821297023 +22646028 28 18260546740317490882 +22854114 59 15697999626159219228 +23402539 116 17240761740565154916 +23402655 69 13551188875186179250 +235170 7 13840255966527998674 +23559900 14 18060431200689166468 +26918003 58 17346878953061545778 +351380 180 16056880221576121187 +351380 3 18040433282955341050 +42 15 18202567284698149339 +4325135 7 18335702776225650348 +465052 167 18041009478830606635 +4990 188 13190335764541212576 +5104073 3 18129388266589564291 +5385378 56 18053674582004685465 +559249 180 18261951856528274899 +5924683 9 16987988527124153399 +602551 16 18342738516265628798 +9981440 41 17181658905758532241 + +> +341.73 +11.45 +1.66 +1.17 +1.33 +0.12 +-0.12 +5.3 +2.17 +0.95 +-0.21 +-1.03 +-0.19 +-0.49 + +> +709.706 + +> +196.1 + +> +2 +5 +10 + +$$$$ +5340 + -OEChem-09031415193D + + 25 26 0 0 0 0 0 0 0999 V2000 + 0.4732 -2.0125 0.1703 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5055 1.2704 -1.5949 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0415 -3.2030 -0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9030 -2.1497 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7180 -1.2522 -0.7466 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9504 1.9540 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1294 0.5233 0.8511 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8256 -0.8476 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7623 -0.9086 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9265 0.1440 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9007 1.0135 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7998 0.0220 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9642 1.0746 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0861 0.0946 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7596 2.4271 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5131 1.8499 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6992 -1.6673 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2260 0.2010 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7779 -1.4794 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5225 -0.0349 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0350 1.8395 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6288 1.9115 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0229 2.6743 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0670 3.4393 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5978 2.3576 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 14 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 25 1 0 0 0 0 +M END +> +5340 + +> +0.6 + +> +1 +10 +2 +12 +13 +7 +16 +8 +4 +5 +6 +3 +17 +18 +14 +9 +11 +15 + +> +25 +1 1.45 +10 -0.15 +11 0.1 +12 -0.15 +13 -0.15 +14 0.52 +15 -0.11 +16 0.08 +17 0.15 +18 0.15 +19 0.42 +2 -0.08 +20 0.15 +21 0.15 +22 0.4 +23 0.4 +24 0.15 +25 0.15 +3 -0.65 +4 -0.65 +5 -0.7 +6 -0.9 +7 -0.57 +8 -0.01 +9 -0.15 + +> +3 + +> +8 +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 cation +1 6 donor +1 7 acceptor +5 2 7 14 15 16 rings +6 8 9 10 11 12 13 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014DC00000001 + +> +28.8804 + +> +40.615 + +> +11640471 11 17897149437386667032 +12400797 245 8070024433038277528 +13134695 92 17536570946850451302 +13533116 47 9798538175422923461 +13764800 53 18048045356483261170 +14817 1 8068380723299898330 +15276787 5 15358235152956856420 +15775835 57 18411703187941288332 +16945 1 18197232351037603827 +17134986 127 18410859845311188541 +18186145 218 18130517391473532933 +18981168 100 18118707605957115556 +19765921 60 18341323478922744153 +20510252 161 17832427875065421658 +20559304 39 18054505799166641955 +20645476 183 18262242251846149788 +20671657 1 18338518538644650590 +21524375 3 18334576875485201894 +21947302 44 17968663692270527441 +22802520 49 17699879463720287772 +23419403 2 16819186961941724170 +23557571 272 17478056411541843004 +25 1 18338815432754524396 +2748010 2 18338535121555727778 +305870 269 18335975411362807962 +3060560 45 18198622125166420375 +353137 74 18198332043328215267 +474 4 18260547822929077829 +5262128 65 16773252771910459216 +526903 126 18057320797936739969 +549884 4 18130802117803764284 +7364860 26 18198056971863094703 +81228 2 17617393108882263914 +9981440 41 17983565597116800400 + +> +310.29 +5.19 +2.88 +1.33 +1.03 +1.43 +0 +-4.63 +-0.95 +-0.27 +0.11 +-0.36 +0 +-0.33 + +> +633.804 + +> +180 + +> +2 +5 +10 + +$$$$ +5337 + -OEChem-09031415193D + + 32 34 0 0 0 0 0 0 0999 V2000 + 1.5284 -2.0214 -0.5670 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0370 -1.9042 -1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7135 -2.8644 -0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3988 -2.2427 0.5424 N 0 5 0 0 0 0 0 0 0 0 0 0 + -1.1203 -0.8904 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3817 -0.4325 1.9557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6967 3.4143 0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1857 -0.3728 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2437 -0.2611 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5946 0.6858 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1993 -0.0914 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8382 0.1403 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6794 -1.4538 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1819 2.1249 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7522 1.0140 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1032 1.9609 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6994 0.5187 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9536 0.9737 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3012 -1.2282 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8164 1.3511 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4462 1.5794 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6908 -1.1129 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7674 0.5837 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5915 1.1292 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6525 2.8184 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2142 0.3485 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4574 1.1617 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9650 -1.6697 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1897 1.8170 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3170 2.2257 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2823 4.2202 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4777 3.5343 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 19 2 0 0 0 0 + 7 14 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 18 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 27 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 30 1 0 0 0 0 +M CHG 1 4 -1 +M END +> +5337 + +> +0.6 + +> +1 +14 +16 +13 +18 +2 +15 +20 +17 +19 +7 +8 +5 +6 +11 +4 +12 +3 +10 +9 + +> +32 +1 0.85 +10 -0.15 +11 0.31 +12 0.31 +13 0.06 +14 0.1 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.16 +2 -0.65 +20 -0.15 +21 -0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.4 +32 0.4 +4 -0.29 +5 -0.62 +6 -0.62 +7 -0.9 +8 -0.01 +9 -0.15 + +> +3 + +> +10 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 7 cation +1 7 donor +6 11 12 17 18 20 21 rings +6 5 6 11 12 13 19 rings +6 8 9 10 14 15 16 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000014D900000001 + +> +71.0831 + +> +50.815 + +> +10165383 225 17760979294431129646 +11221954 11 18334016128697120116 +11640471 11 17703789232099226820 +11725454 13 17606086590553813063 +12077114 3 17967529107691827432 +12633257 1 17385994105184756864 +12788726 201 17622421154377003534 +12892183 10 17459747223635953704 +13134695 92 18196094331181756886 +13726171 33 15504364512990054460 +14115302 16 16701164280030616215 +14250199 8 18199470974097132301 +14251764 30 11747487260158887104 +14957384 54 18264197188174187704 +15295992 7 18042412343834657267 +15664445 248 13901894614266781379 +1813 80 17198278676963278166 +18186145 218 18190468164573456307 +18219364 16 18339369676603599560 +18981168 100 18267326328961662275 +19049666 15 17896884253014928535 +192875 21 17846775196232877520 +19930381 70 18340205301684162889 +21033648 29 16733524053786428445 +21475661 188 18042395842655228237 +21713013 43 12031521998353675976 +21731228 192 18262798609103685082 +23175994 123 18048049471083666382 +23557571 272 17604729861998687955 +27216 239 18044938115074743273 +474 4 18413102857700751377 +49207404 50 18115323253432369227 +7097593 13 16877932888981948936 +81228 2 17315380226075955675 +90316 7 15213018246030080895 +9981440 41 18196359532300166152 + +> +404.36 +7.89 +2.93 +1.58 +2.84 +0.34 +-0.04 +5.63 +-0.52 +-3.2 +0.14 +0.96 +-0.35 +1.42 + +> +884.229 + +> +220.3 + +> +2 +5 +10 + +$$$$ +5335 + -OEChem-09031415193D + + 36 38 0 0 0 0 0 0 0999 V2000 + -0.2991 -2.1848 0.3841 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7039 -3.5281 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2792 -1.9417 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5404 0.0561 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7244 -1.5721 -0.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8574 0.0758 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1073 1.2731 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0779 -1.1978 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7307 -1.1560 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7982 1.2227 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1575 -2.0408 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7515 -1.5475 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7988 0.0190 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2252 -1.2021 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8791 -0.7360 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9266 0.8304 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6989 1.3675 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1496 2.2552 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9667 0.4529 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0489 2.5448 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4016 3.4323 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3023 3.5772 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7146 -2.1407 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1728 -3.1077 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6990 -2.4644 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9982 0.3299 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2557 -1.4688 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6823 -1.0400 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9821 1.7550 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4189 0.6274 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9941 2.1692 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8968 2.6635 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6736 4.2356 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2789 4.4944 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1694 2.1366 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8608 1.0018 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 19 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 31 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 32 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 33 1 0 0 0 0 + 22 34 1 0 0 0 0 +M END +> +5335 + +> +0.6 + +> +1 +21 +12 +24 +22 +38 +48 +40 +36 +30 +25 +37 +17 +28 +41 +47 +16 +45 +49 +18 +19 +50 +3 +26 +43 +44 +20 +14 +29 +15 +33 +31 +8 +35 +23 +27 +7 +13 +10 +32 +4 +11 +9 +39 +34 +2 +6 +46 +5 +42 + +> +36 +1 1.45 +10 -0.02 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.1 +2 -0.65 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.42 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.4 +36 0.4 +4 0.59 +5 -0.7 +6 -0.71 +7 -0.9 +8 -0.01 +9 -0.01 + +> +4 + +> +9 +1 2 acceptor +1 3 acceptor +1 5 donor +1 6 acceptor +1 7 cation +1 7 donor +5 4 6 8 11 14 rings +6 10 17 18 20 21 22 rings +6 9 12 13 15 16 19 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000014D700000001 + +> +61.1249 + +> +45.69 + +> +104564 63 18046631096730248056 +10708813 3 17984433936135238297 +10967382 1 18410858750315814142 +11370993 70 17908974749209866409 +11646440 116 18339933610531884241 +116883 192 18197224646362095222 +12011746 2 18413395319631014980 +12403259 226 18334575771984549079 +12553582 1 18339662078309465788 +12596599 1 17917445193489908991 +12788726 201 18192158105603326866 +13134695 92 18411135835872962780 +13140716 1 18409173220312308947 +13402501 40 18262234396651977381 +14178342 30 17905036307148853936 +14223421 5 17832711544506715443 +14955137 171 18195836014742305907 +15420108 30 17914313918182711562 +17357779 13 18335975359638883372 +17492 89 18197213865615121159 +192875 21 18273210919720419725 +20600515 1 18261121768241266486 +20905425 154 17905045846207694031 +22749437 52 18123745628381133289 +23402539 116 18342731884535722934 +23558518 356 17973159827239813643 +23559900 14 18200869686032176096 +3014063 31 18194117413263897565 +345986 75 17535442865564622434 +350125 39 17904777917584422890 +3524813 1 18041836208347578629 +474 4 18411984663392570827 +5939293 188 18411415120295019904 +6443956 14 18338801117644844837 +7226269 152 18187921751736623442 +7832392 63 18412260666053652935 +81228 2 18047774606340568924 +9709674 26 18123470737468020095 +9981440 41 17620181478780975240 + +> +424.94 +7.02 +4.08 +1.02 +3.95 +1.82 +-0.13 +-0.82 +0.44 +-1.66 +-0.21 +0.12 +0.02 +0.21 + +> +913.572 + +> +235.1 + +> +2 +5 +10 + +$$$$ +5332 + -OEChem-09031415193D + + 31 32 0 0 0 0 0 0 0999 V2000 + 1.3884 2.1448 -0.1330 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3575 2.7462 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2351 2.7075 1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1139 -1.6522 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1412 2.1158 -0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6564 1.6923 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7179 -3.6285 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1467 -0.2005 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7794 0.4497 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4906 -0.1935 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3795 -0.2616 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1800 1.2963 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4021 -2.2594 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8017 -1.5481 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6909 -1.6161 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6186 0.1887 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6170 -0.5323 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6277 0.9069 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1416 -2.3559 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0981 2.0914 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8053 0.3381 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8244 0.2179 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3548 -2.0387 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3734 -2.1594 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2126 -0.1044 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2315 -4.0965 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4262 -4.1448 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0340 1.1961 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4283 -3.2160 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0276 -1.7262 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7823 -2.7328 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 9 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 17 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 +M END +> +5332 + +> +0.6 + +> +1 +17 +8 +55 +50 +20 +49 +23 +48 +2 +39 +35 +53 +15 +28 +24 +22 +25 +36 +10 +46 +4 +21 +3 +37 +5 +52 +51 +7 +40 +32 +27 +9 +26 +14 +30 +38 +54 +31 +29 +47 +6 +42 +13 +12 +11 +16 +41 +45 +44 +34 +43 +19 +18 +33 + +> +28 +1 1.45 +10 -0.15 +11 -0.15 +12 0.51 +13 0.1 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.39 +18 0.47 +19 0.28 +2 -0.65 +20 0.42 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.4 +27 0.4 +28 0.15 +3 -0.65 +4 -0.36 +5 -0.76 +6 -0.62 +7 -0.9 +8 -0.62 +9 -0.01 + +> +4 + +> +8 +1 2 acceptor +1 3 acceptor +1 5 donor +1 7 cation +1 7 donor +3 6 8 18 cation +6 6 8 12 16 17 18 rings +6 9 10 11 13 14 15 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000014D400000001 + +> +56.4597 + +> +40.614 + +> +11725454 13 14275745142474583526 +12553582 1 18265900155069778718 +12596599 1 18200888278760795443 +13533116 47 18269840968880971443 +14178342 30 18341037528437136952 +14251757 17 17827038954340829191 +14787075 74 16763375000170351609 +14863182 85 17975416029230992271 +15375462 189 18265349325708862184 +16752209 62 17398097258389534804 +16945 1 18187937170305284036 +17349148 13 17315374527071149618 +18522851 12 18267037067219929814 +18981168 100 10231466501343270013 +20291156 8 18338803290665940998 +20442098 301 18272091591118866727 +20645477 70 18191011495243058823 +21452121 199 18116137897249363066 +21634736 98 18411140255305042190 +21731516 1 18337108960437710047 +22445834 79 18341904008283095097 +2255824 54 18263369242643050180 +23419403 2 13847224727307207784 +23728640 28 17110988358254277154 +238 59 18116721917763562762 +7097593 13 18342185414471471521 +7364860 26 18343016739693516632 +74978 22 18339920411944421885 +81228 2 17545021724797596576 +90525 40 16820807418705343136 + +> +357.33 +5.89 +3.6 +1.3 +4.26 +0.58 +0.16 +4.36 +-0.52 +-2.05 +0.04 +0 +-0.17 +-1.01 + +> +746.834 + +> +202.7 + +> +2 +5 +10 + +$$$$ +5329 + -OEChem-09031415193D + + 28 29 0 0 0 0 0 0 0999 V2000 + 0.2645 -2.2031 -0.0845 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6416 0.9657 -0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9463 -3.2030 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0563 -2.5245 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1693 -1.7273 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9278 -0.2265 -0.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5485 2.7532 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2286 -0.7477 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1047 -0.5114 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1228 0.1788 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8451 -0.5383 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7690 1.5778 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8748 0.6514 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8930 1.3415 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4539 0.3608 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9493 1.3051 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7089 2.5476 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2084 -1.9185 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1983 -1.2149 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4759 0.0078 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5527 0.8250 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8070 2.0525 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5324 0.3461 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9096 2.7346 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1506 3.4021 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6690 2.4929 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1825 2.9260 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4707 3.4259 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 16 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 26 1 0 0 0 0 +M END +> +5329 + +> +0.6 + +> +2 +3 +6 +7 +15 +10 +4 +9 +5 +13 +12 +1 +11 +14 +16 +8 + +> +25 +1 1.45 +10 -0.15 +11 0.43 +12 0.1 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.04 +17 0.18 +18 0.42 +19 0.15 +2 -0.02 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +27 0.4 +28 0.4 +3 -0.65 +4 -0.65 +5 -0.7 +6 -0.41 +7 -0.9 +8 -0.01 +9 -0.15 + +> +3 + +> +8 +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 acceptor +1 7 cation +1 7 donor +5 2 6 11 15 16 rings +6 8 9 10 12 13 14 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014D100000002 + +> +31.8062 + +> +40.615 + +> +10382601 240 18118127974308603176 +11640471 11 18130775729582641989 +12491281 212 18190459553174590472 +13134695 92 17832137225806711695 +13764800 53 18267600159107394441 +14817 1 13229021964915856855 +15775835 57 18337391646590131392 +16945 1 18189325780234095434 +18522851 12 8862664680394396769 +18981168 100 18196960832032241467 +20291156 8 8935003684916038689 +20510252 161 18123474044418557010 +20621476 13 18048026385777317109 +20671657 1 18265903462278804271 +21041028 32 17472984999641269177 +21524375 3 18341894120920168019 +21731228 192 18335142024398406568 +21947302 44 18264777549703155827 +23402539 116 17766559436075265534 +23419403 2 13630503078490539155 +305870 269 18410575059019947210 +350125 39 18337686281341713099 +474 4 18338510846685647825 +49207404 50 18117583780952266929 +5939293 188 17906453225412510201 +6992083 37 17896587574260113532 +7364860 26 18126288536492861455 +81228 2 17692823995909490634 + +> +321.15 +5.57 +3.18 +1.22 +2.34 +0.93 +-0.14 +-5.57 +1 +-0.9 +0.02 +-0.09 +0.18 +-0.33 + +> +671.314 + +> +182.5 + +> +2 +5 +10 + +$$$$ +5328 + -OEChem-09031415193D + + 27 28 0 0 0 0 0 0 0999 V2000 + 0.4282 2.2166 0.1150 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5733 -0.3326 -1.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1936 3.1892 -0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0941 2.5246 1.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0123 1.8559 -0.7588 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9298 0.3369 0.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3852 -2.9402 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7042 -0.8032 1.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2962 0.7024 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1816 0.4350 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 -0.2402 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6833 -1.7172 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8749 -0.7748 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7981 -1.4499 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7747 0.7033 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1043 -1.2543 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9412 -2.4518 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0207 2.0591 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3412 1.1508 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4378 -0.0502 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 -0.9721 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6434 -2.1746 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0260 -3.1353 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2450 -3.6245 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8798 -2.1922 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4157 -3.1963 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1921 -2.9193 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 16 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 16 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 27 1 0 0 0 0 +M END +> +5328 + +> +0.6 + +> +1 +4 +18 +14 +2 +16 +7 +13 +8 +10 +17 +3 +11 +6 +9 +15 +5 +12 + +> +24 +1 1.45 +10 -0.15 +11 -0.15 +12 0.1 +13 -0.15 +14 -0.15 +15 0.52 +16 0.2 +17 0.18 +18 0.42 +19 0.15 +2 -0.08 +20 0.15 +21 0.15 +22 0.15 +23 0.4 +24 0.4 +3 -0.65 +4 -0.65 +5 -0.7 +6 -0.34 +7 -0.9 +8 -0.34 +9 -0.01 + +> +3 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 acceptor +1 7 cation +1 7 donor +1 8 acceptor +5 2 6 8 15 16 rings +6 9 10 11 12 13 14 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014D000000001 + +> +30.0192 + +> +47.184 + +> +12553582 1 18410862027207458647 +14115302 16 18119527626709238788 +14817 1 16747268954003027344 +15375462 189 18339098045686448497 +16752209 62 17760071931124634381 +16945 1 18262245533159050292 +17349148 13 17749965362724884070 +18522851 12 18268168516308875831 +18981168 100 8790330026822072309 +20291156 8 18412549786140722271 +20361792 2 18343014471813459095 +20645476 183 17393606882939854645 +20645477 70 18120926463809821847 +21452121 199 18334283254678445602 +21634736 98 18044109968614059982 +21731228 192 10087629416668196302 +21731516 1 18342177756370722343 +2255824 54 18121785194663891981 +23402539 116 18410295779404638078 +23419403 2 14715292473040271160 +23530152 11 17472137757144279164 +23557571 272 18198324179369638770 +23728640 28 17545032706585633587 +3060560 45 17612304560542487037 +59682541 52 17979884376796238983 +7364860 26 18198339765383956009 +81228 2 17981030930103275280 +90525 40 17180534672261433728 +94968 8 18264209278190646911 + +> +325.89 +5.76 +3.24 +1.28 +3.42 +0.78 +-0.04 +-5.5 +1.03 +-1.46 +-0.1 +0.09 +0.17 +-0.14 + +> +662.304 + +> +189.8 + +> +2 +5 +10 + +$$$$ +5323 + -OEChem-09031415193D + + 35 36 0 0 0 0 0 0 0999 V2000 + -1.2704 -2.2101 -0.5464 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2402 -2.8688 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7741 -2.9255 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1346 2.6207 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3896 -0.7487 1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0584 -1.7026 -1.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7389 -1.2220 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6388 2.9439 1.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7779 0.9498 0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9667 -0.6973 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9601 -0.0850 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5287 -0.1004 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9905 -0.7641 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0778 1.7211 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5157 1.1241 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0844 1.1088 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0671 0.5091 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9907 1.3341 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6024 -0.3224 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1014 3.4258 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2053 -2.0906 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1679 -1.5271 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3110 -0.5273 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7557 -0.5582 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2878 1.5925 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7339 1.5644 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4483 0.8477 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3596 3.3883 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3218 3.3765 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0956 4.4144 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1064 3.0054 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8470 3.5524 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4461 -2.7963 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1858 -2.2508 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8937 -2.2778 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 10 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 14 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 18 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 27 1 0 0 0 0 + 20 30 1 0 0 0 0 + 20 31 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 33 1 0 0 0 0 + 21 34 1 0 0 0 0 + 21 35 1 0 0 0 0 +M END +> +5323 + +> +0.8 + +> +1 +8 +26 +4 +22 +37 +34 +30 +20 +9 +38 +11 +23 +3 +41 +40 +25 +39 +42 +36 +16 +29 +2 +35 +10 +13 +43 +18 +6 +12 +5 +32 +14 +31 +24 +7 +28 +15 +33 +21 +27 +19 +17 + +> +29 +1 1.45 +10 -0.01 +11 -0.15 +12 -0.15 +13 0.51 +14 0.1 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.39 +19 0.7 +2 -0.65 +20 0.28 +21 0.28 +22 0.42 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.4 +29 0.4 +3 -0.65 +4 -0.36 +5 -0.36 +6 -0.76 +7 -0.62 +8 -0.9 +9 -0.62 + +> +5 + +> +8 +1 2 acceptor +1 3 acceptor +1 6 donor +1 8 cation +1 8 donor +3 7 9 19 cation +6 10 11 12 14 15 16 rings +6 7 9 13 17 18 19 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000014CB00000001 + +> +65.4386 + +> +40.613 + +> +11140007 195 14996861883502643409 +11640471 11 18410298050740853980 +12403259 327 17243043179827084513 +12633257 1 17533517642068167025 +12788726 201 18197777915464856663 +13134695 92 17896035438849928492 +13583140 156 17894354380160365241 +13965767 371 17549818885238747305 +14251751 93 18123210127759009852 +14251757 17 17555217745377676084 +14787075 74 16533422090238574070 +15420108 30 17622989219599206463 +15852999 172 17631729357434021759 +17492 54 12821281392290726090 +17980427 23 18129644323517429864 +18981168 100 17985859053190600247 +192875 21 18270100367066131541 +20510252 161 17982181319929191151 +20715895 44 18194389001954140309 +21427221 339 18408600336484621272 +21731516 1 8070024433069679109 +22749437 52 18272650100155452673 +23184049 59 18191014608545773954 +23419403 2 17117129465802919470 +23557571 272 17203323429589790647 +23558518 356 18341616992967917047 +23559900 14 17988926665126139630 +23598291 2 18335982060220251574 +474 4 18196382429103337817 +5262128 65 14117523090700522176 +6992083 37 18264473023463257970 +7097593 13 18260541212953141450 +7615 1 18336817705894293590 + +> +392.62 +6.32 +3.65 +1.74 +0.17 +0.88 +-0.37 +3.24 +-1.91 +-0.54 +0.3 +-0.47 +-0.36 +-2.86 + +> +817.973 + +> +224.2 + +> +2 +5 +10 + +$$$$ +5318 + -OEChem-09031415193D + + 39 41 0 1 0 0 0 0 0999 V2000 + -1.4231 -0.1715 2.5837 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2210 -4.8512 0.0472 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6111 0.3473 -0.3506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7799 1.2333 -0.8367 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2515 1.7970 -0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0215 2.4180 0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9021 1.0010 -0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8834 1.8074 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2377 -0.4746 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6670 0.3509 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4827 -1.0653 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2887 -1.2009 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1442 0.3496 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2052 0.8877 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7671 2.6961 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7883 -2.4254 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5943 -2.5608 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8440 -3.1732 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3005 1.2915 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9235 1.3771 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7461 -0.6788 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3049 1.3764 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1275 -0.6797 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9070 0.3480 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9114 1.4900 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9396 1.4391 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5870 2.8635 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4308 0.8174 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3309 -0.6889 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0984 -0.7487 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0516 0.0660 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2017 3.5254 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9836 -2.9045 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6343 -3.1312 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2765 0.8295 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4671 2.1850 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1504 -1.4847 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8996 2.1838 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5828 -1.4872 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 15 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 20 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 37 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 39 1 0 0 0 0 +M END +> +5318 + +> +0.8 + +> +1 +16 +14 +35 +25 +46 +51 +18 +29 +33 +44 +8 +37 +20 +9 +56 +45 +59 +38 +21 +49 +36 +39 +57 +3 +23 +50 +34 +2 +5 +13 +11 +54 +17 +4 +43 +40 +30 +32 +24 +7 +6 +27 +42 +12 +28 +15 +41 +26 +55 +60 +47 +19 +53 +31 +52 +48 +10 +22 +58 + +> +34 +1 -0.18 +10 0.37 +11 0.18 +12 -0.15 +13 -0.14 +14 -0.3 +15 0.04 +16 -0.15 +17 -0.15 +18 0.18 +19 0.08 +2 -0.18 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.18 +3 -0.18 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.46 +5 0.05 +6 -0.57 +7 0.37 +8 0.26 +9 -0.14 + +> +6 + +> +4 +3 5 6 15 cation +5 5 6 14 15 19 rings +6 13 20 21 22 23 24 rings +6 9 11 12 16 17 18 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000014C600000001 + +> +52.8206 + +> +20.297 + +> +107951 10 18410855447323141598 +11405975 8 18410566310862902320 +11578080 2 17772182265683361673 +12549972 3 17702367615309836072 +12643181 29 18411702050824773550 +12788726 201 18192132996966630027 +13583140 156 17631165463157501128 +14713325 29 18340483465325542823 +14790565 3 18194962942032000177 +14866123 147 18409445925346291219 +15042514 8 18264772241487763127 +15064986 266 18269837669638862342 +15849732 13 17749109971930908181 +15927050 60 18340201904091160511 +17980427 23 17386010632888520268 +19141452 34 18407759240143789204 +20197701 30 18337668612410266037 +20681677 155 18409163303707660376 +21424621 283 18200599073107125329 +22224240 67 18411140196003662049 +23198884 109 18272650121635752344 +23559900 14 18271800251156509616 +23598288 3 18042422385272983623 +23728640 28 18335422395769170363 +3383291 50 18409728495502485883 +4015057 19 17988345074888585520 +4073 2 18411133680611568360 +5104073 3 18337939195766736952 +59755656 520 18411132507083397805 +6669772 16 18268430140036818543 + +> +493.41 +13.5 +3.9 +1.4 +24.82 +4.82 +-0.64 +-6.84 +0.84 +-7.13 +0.13 +-0.78 +0.19 +0.57 + +> +1018.762 + +> +287.3 + +> +2 +5 +10 + +$$$$ +5215 + -OEChem-09031415193D + + 27 28 0 0 0 0 0 0 0999 V2000 + 0.1398 2.1322 -0.1283 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4247 3.2677 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6069 2.3289 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4133 1.4731 0.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9120 -2.2199 -0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6710 -0.8093 1.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5685 0.0813 -0.6873 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0497 0.8542 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0260 0.8146 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0239 -0.1274 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9505 -1.1878 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9763 -0.2065 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9743 -1.1484 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9145 0.1704 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1542 -2.0175 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0241 -1.1541 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8452 -2.2516 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0610 1.5638 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2730 -0.1174 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3068 1.6038 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7310 -0.2274 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9434 -1.9077 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6190 -2.2502 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8924 -2.9327 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9637 -2.8194 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5544 -1.2408 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2213 -3.2316 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 14 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 19 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 26 1 0 0 0 0 + 17 27 1 0 0 0 0 +M END +> +5215 + +> +0.6 + +> +1 +7 +2 +6 +3 +10 +12 +8 +11 +9 +5 +4 + +> +27 +1 1.45 +10 -0.15 +11 0.1 +12 -0.15 +13 -0.15 +14 0.82 +15 0.16 +16 0.16 +17 -0.15 +18 0.15 +19 0.15 +2 -0.65 +20 0.42 +21 0.15 +22 0.15 +23 0.4 +24 0.4 +25 0.15 +26 0.15 +27 0.15 +3 -0.65 +4 -0.76 +5 -0.9 +6 -0.62 +7 -0.62 +8 -0.01 +9 -0.15 + +> +3 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +1 5 donor +1 6 acceptor +6 6 7 14 15 16 17 rings +6 8 9 10 11 12 13 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000145F00000001 + +> +45.5226 + +> +40.613 + +> +10618630 7 18409728417955444138 +12553582 1 18410577257996113323 +13533116 47 18121792887905699315 +14817 1 12095200046888480772 +15276787 5 15554168060517588594 +15375462 189 18335150781794700443 +16752209 62 17904469715211033921 +16945 1 18053933224117800125 +18186145 218 10953733361841406827 +18522851 12 18337687312144199226 +18981168 100 9294428633183036312 +20291156 8 18411705378495870019 +20361792 2 18336257981398073039 +20442098 301 17988638635855430591 +20559304 39 18056200404378092889 +20645476 183 17324931356872985988 +20645477 70 18048588511497359519 +21731516 1 18337106774378549218 +22445834 79 18200594842605756691 +2255824 54 18048037668544828269 +23402539 116 18260550000888700094 +23728640 28 17327720817535440402 +2748010 2 18268408218312190525 +49207404 50 10447086251079017575 +598444 67 17337323969409227495 +7364860 26 18054228996977406993 +81228 2 18122323706158726329 +90525 40 17687188586600030722 +94968 8 18335140942030237659 + +> +322.04 +5.32 +2.97 +1.26 +0.64 +1.39 +0.08 +-4.56 +-0.13 +0.2 +0.02 +-0.2 +0.03 +-0.43 + +> +674.516 + +> +181.8 + +> +2 +5 +10 + +$$$$ +5154 + -OEChem-09031415193D + + 39 44 0 0 0 0 0 0 0999 V2000 + -4.4631 1.8357 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0003 -0.0135 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9920 1.8104 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9136 -0.4145 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2305 1.3017 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.3506 0.0834 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5035 -1.0577 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9282 -0.8787 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7763 -0.0377 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4371 0.4388 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3474 -1.3440 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5497 1.5059 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8176 0.6328 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1222 -2.3199 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5109 -2.4600 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6648 1.0682 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8837 -1.9429 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7019 -0.4179 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7422 -1.5271 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0288 0.8486 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5535 -0.4152 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4348 2.6036 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2656 -1.7196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8417 1.4177 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1860 1.0017 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9346 2.5218 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4592 -3.2383 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9277 -3.4658 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4791 2.1186 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5587 -2.9806 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1820 -2.5206 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9771 2.7150 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9674 2.7316 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2680 3.4461 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9608 -2.5515 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3329 1.8256 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3325 1.8267 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7757 1.2482 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7759 1.2439 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 12 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 23 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 32 1 0 0 0 0 + 22 33 1 0 0 0 0 + 22 34 1 0 0 0 0 + 23 35 1 0 0 0 0 + 24 36 1 0 0 0 0 + 24 37 1 0 0 0 0 + 25 38 1 0 0 0 0 + 25 39 1 0 0 0 0 +M CHG 1 5 1 +M END +> +5154 + +> +0.6 + +> +1 + +> +27 +1 -0.36 +12 0.21 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.36 +20 0.08 +21 0.08 +22 0.49 +23 -0.15 +24 0.56 +25 0.56 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.36 +30 0.15 +31 0.15 +35 0.15 +4 -0.36 +5 -0.21 +6 0.36 + +> +1.2 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +5 1 2 13 18 24 rings +5 3 4 20 21 25 rings +6 5 6 7 8 10 12 rings +6 6 7 9 11 14 15 rings +6 8 10 13 17 18 23 rings +6 9 11 16 19 20 21 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000142200000001 + +> +113.4665 + +> +51.128 + +> +10 15 18186524323279864105 +10411042 1 17618223244747209527 +10906281 52 18336284382530262978 +10967382 1 18410855425779206790 +1100329 8 18339643472284429128 +11112241 14 16556193886656709624 +11578080 2 16807554090375535631 +12011746 2 18412826888850924340 +12107183 9 17690561883794432083 +12236239 1 18408322185374767150 +12403259 415 18130221674585489008 +12516196 113 18131067143003061865 +12788726 201 17417252014019024481 +12838862 33 18339060649374956321 +13140716 1 18266746955617810049 +13402501 40 18410012143304873448 +13785724 45 17905603299316244026 +14528608 73 18413388747977643518 +14787075 74 18409447007276545018 +14790565 3 18410296951413978956 +15196674 1 18410575089032152582 +15927050 60 17622724645435174972 +1601671 61 18411698789857555088 +1813 80 17022906730945375005 +18608769 82 18336269050515641467 +18681886 176 18341888649158012136 +19591789 44 18267020737727565254 +200 152 18131631183999229155 +20511986 3 18336532872152852551 +20642791 178 18115601472581724669 +21033648 29 18059000804548558098 +21236236 1 18411699924246048239 +21267235 1 18410582794145550279 +21279426 13 18339362946363330118 +21304253 335 18335145279888814645 +21421861 104 17896874357452828050 +21792934 111 18266444439058291824 +23402539 116 18342452673096058414 +23559900 14 18342450486905308121 +23622692 118 17986382511711350703 +3004659 81 18334577928411377508 +335352 9 18410573993762498172 +34797466 226 17346324833603076516 +34934 24 18410852140514431679 +350125 39 18410009919282135796 +3545911 37 18411420604815146143 +3680242 22 18262515888602517322 +4073 2 18041003985604417226 +4214541 1 18410855464845258661 +474229 33 18411136952612062134 +5104073 3 18408604742699210947 +5486654 2 18411704305101919916 +59755656 215 18339367375102736574 +59755656 520 17312820489643980514 +6138700 20 18410013213311068242 +9709674 26 18411424981471898967 + +> +486.03 +13.3 +2.51 +0.6 +1.09 +0.19 +0 +-3.54 +0.01 +-0.16 +0 +0 +0.02 +0 + +> +1142.307 + +> +245.8 + +> +2 +5 +10 + +$$$$ +4993 + -OEChem-09031415193D + + 30 31 0 0 0 0 0 0 0999 V2000 + 5.3314 0.1055 0.0311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7207 -0.9466 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6995 1.4132 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6530 2.5708 -0.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7234 0.2531 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6251 0.2127 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3717 -0.9236 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7093 -2.2366 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8215 0.1877 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3513 1.3636 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5116 -0.0688 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5260 0.4194 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4628 -3.0276 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3115 0.2393 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9063 -0.0940 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9207 0.3943 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6108 0.1376 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2217 -2.1290 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3654 -2.8320 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9788 -0.2439 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0033 0.6208 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4014 -3.2104 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0184 -3.9990 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2134 -2.5113 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4308 -0.2938 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4565 0.5763 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2471 2.7167 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2225 3.3900 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2280 -0.6038 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2127 1.1196 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 10 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 +M END +> +4993 + +> +0.6 + +> +1 + +> +22 +1 -0.18 +10 0.41 +11 -0.15 +12 -0.15 +14 0.72 +15 -0.15 +16 -0.15 +17 0.18 +2 -0.62 +20 0.15 +21 0.15 +25 0.15 +26 0.15 +27 0.4 +28 0.4 +29 0.4 +3 -0.62 +30 0.4 +4 -0.9 +5 -0.9 +7 0.17 +8 0.14 + +> +2 + +> +6 +1 13 hydrophobe +1 4 donor +1 5 donor +4 2 3 5 14 cation +6 2 3 6 7 10 14 rings +6 9 11 12 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +17 + +> +0000138100000001 + +> +59.1645 + +> +30.446 + +> +11132069 177 18409169904982639037 +116883 192 17767961300927280303 +12119455 92 17418091022847397190 +12236239 1 17385443219752031560 +124424 183 17917994984201598818 +12500047 106 18341327864385332190 +13140716 1 18264779938142829033 +13538477 17 17749390420294195194 +13581323 91 18333445435276132888 +14115302 16 18410019861936084964 +14614273 12 18116148875069941573 +14993402 34 18113899368436196933 +15042514 8 18335707207993973203 +15207287 21 17918277549667668230 +15279308 132 18343584048928045186 +15309172 13 18409738348046251443 +15375358 24 17917994997017902882 +15669948 3 18262799687209243006 +15775835 57 18409728443561704930 +16945 1 18113336418698929993 +18175812 5 17988359377250422204 +18186145 218 18059580148128461913 +200 152 15502373434871350824 +20028762 73 18056486277956164335 +20279233 1 17988932184280317046 +20510252 161 18341613659593033056 +20600515 1 18340496646057947876 +20645476 183 17458345268653227899 +20645477 56 18410854391230119792 +20645477 70 16988572252060764598 +21501502 16 18050851014078843763 +23175994 123 17346324799617936736 +23402539 116 18412819200822489541 +23419403 2 16542359891495745829 +23526113 38 17774730753511448918 +23557571 272 18197505240965474896 +23559900 14 18342461444125989526 +2748010 2 18265342715944312231 +350125 39 17760655767625153505 +366044 4 18411699885322414699 +4072396 5 18187912942637139689 +43471831 8 18262235500152578203 +465052 167 17751663154554240603 +474 4 14188706672564840194 +69090 78 18272366490237156582 +7364860 26 17909827639620648479 +77492 1 17385443228305003912 +81228 2 18051958514066735227 + +> +331.8 +7.41 +2.13 +1.02 +3.59 +1.19 +-0.03 +-1.31 +-0.25 +-1.51 +0.35 +0.68 +0.05 +0.33 + +> +704.956 + +> +187 + +> +2 +5 +10 + +$$$$ +4976 + -OEChem-09031415193D + + 41 43 0 0 0 0 0 0 0999 V2000 + 4.6930 -1.5511 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1033 -0.3919 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9083 -1.2778 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1512 1.0911 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5424 -0.8081 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3332 -0.9641 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1203 1.7450 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1969 -0.5834 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3310 -1.8715 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7070 1.8360 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2415 -1.4700 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6748 1.0724 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5668 0.0720 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1907 3.1108 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5155 -1.0438 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9950 3.1927 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5534 -1.9064 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7386 3.8302 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1900 -1.6953 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6570 -2.3869 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0700 -0.5765 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6892 -2.3330 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8327 -1.1650 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5907 0.0764 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4269 -1.0955 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1035 -2.9197 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2264 -1.7340 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9282 1.3576 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7617 -1.6586 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3355 1.4615 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8940 -0.2862 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0011 3.6338 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0366 -0.8923 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4239 3.7468 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0726 -2.4152 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7899 -1.6919 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9659 4.8854 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2097 -2.0379 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6043 -2.2308 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5018 -3.4488 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6695 -2.1227 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 1 0 0 0 0 + 1 36 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 15 2 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M END +> +4976 + +> +0.6 + +> +1 +5 +9 +11 +4 +12 +3 +2 +15 +10 +17 +8 +6 +7 +13 +16 +14 + +> +29 +1 -0.9 +10 -0.15 +11 -0.15 +12 -0.18 +13 -0.18 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.29 +20 0.27 +28 0.15 +29 0.15 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.36 +37 0.15 +38 0.15 +4 -0.14 +5 -0.14 +7 0.03 +8 0.03 +9 0.27 + +> +4.2 + +> +5 +1 1 cation +1 1 donor +6 4 7 10 14 16 18 rings +6 5 8 11 15 17 19 rings +7 2 4 5 7 8 12 13 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000137000000001 + +> +57.1711 + +> +25.388 + +> +10764073 3 14329511037296504662 +11045515 52 18408886217976445246 +11101153 10 18337686252515885460 +12788726 201 17977372850585299626 +13134695 92 18341334495466469813 +15309172 13 17471563803896245009 +16945 1 16015477256734508677 +17093844 174 8069155828524113246 +17980427 23 17417823803167946233 +17980427 26 17697879520304127989 +1813 80 18059590086925618694 +20600515 1 18117021959837077478 +21041028 32 18341622516121149801 +21061003 4 18411418414582727027 +21304303 282 17252832015948288740 +21339142 36 18337948991785265758 +23175994 123 18409731759461229315 +23419403 2 18263629796659995364 +23557571 272 18267307526127830950 +23558518 356 17185862905551906235 +23559900 14 17750232689799935359 +23566358 27 18052253191925998679 +2748010 2 17533196786678665815 +283562 15 18263930938841022330 +3729539 64 17974310990724885012 +458136 41 17761502782272657689 +4663303 62 18191581067787799039 +576247 118 18409439276266743065 +59554788 248 16960398670531064053 +7364860 26 18194120952416780017 +81228 2 18123481470490734930 +84936 31 18054220200731085703 +9981440 41 17194856966881601126 + +> +406.61 +6.98 +4.04 +1.63 +6.17 +4.12 +-0.23 +-10.32 +-0.48 +3.22 +0.59 +-0.84 +0.48 +1.4 + +> +871.026 + +> +221.8 + +> +2 +5 +10 + +$$$$ +4917 + -OEChem-09031415193D + + 49 52 0 0 0 0 0 0 0999 V2000 + -1.4866 -4.8788 0.2745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4560 0.6694 0.2443 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3762 -0.4644 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9844 0.3076 0.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5123 0.2163 -0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5558 0.7365 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5931 -0.7416 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2216 -0.3191 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7669 0.5851 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8051 -0.8923 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9217 -0.1220 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3049 0.0140 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1381 0.1605 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2082 -0.9401 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8529 1.5494 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5407 -0.8592 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1503 1.8770 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5955 -2.2119 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9088 2.5985 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2237 -2.0081 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4808 3.1994 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2775 -3.3497 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2413 3.9102 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5940 -3.2482 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5295 4.2117 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6734 1.6325 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7056 0.9031 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4716 -1.6758 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7840 0.0565 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3623 0.5197 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1161 -1.2261 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8907 1.5188 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5764 -0.2131 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6807 -1.7853 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6953 -1.0513 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9844 0.7618 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8109 -0.9536 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4047 -0.8661 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1665 0.8367 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0515 -0.0015 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0217 -0.6765 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2950 1.0754 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5747 -2.3614 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1110 2.4526 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2568 -1.9482 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4859 3.4553 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4915 4.6938 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1424 -4.1215 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7939 5.2297 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 45 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 +M END +> +4917 + +> +0.8 + +> +1 +32 +22 +29 +21 +3 +31 +35 +15 +18 +19 +20 +17 +2 +24 +10 +13 +4 +6 +33 +26 +30 +14 +28 +7 +5 +16 +11 +12 +34 +23 +9 +27 +8 +25 + +> +31 +1 -0.18 +10 0.27 +12 0.37 +13 0.27 +14 0.1 +15 0.1 +16 0.1 +17 0.1 +18 -0.15 +19 -0.15 +2 -0.2 +20 -0.15 +21 -0.15 +22 0.18 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.81 +4 -0.81 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.57 +6 0.27 +7 0.27 +8 0.27 +9 0.27 + +> +5.6 + +> +7 +1 3 cation +1 4 cation +1 5 cation +6 14 16 18 20 22 24 rings +6 15 17 19 21 23 25 rings +6 2 5 14 15 16 17 rings +6 3 4 6 7 9 10 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000133500000001 + +> +77.2673 + +> +35.556 + +> +10074138 170 18409740538674777465 +10319926 262 18341045213004391810 +10411042 1 18194970862506088719 +10930396 42 18266433546989619840 +1100329 8 18337684100363158509 +11049842 53 17975161780384859334 +11056379 131 18338250309732274558 +11135609 187 18047181957264309517 +11552529 35 18335411413822813062 +12035758 1 18340787987412866097 +12107183 9 17902786367678578514 +12523318 42 18410575089237712202 +12553582 1 18123211231623731199 +12596602 18 17894906365447687392 +12788726 201 18117296923906754126 +12930653 34 18340770343017528246 +13140716 1 18267605644614321449 +13402501 40 18060134302242594840 +13583140 156 17989202642840045366 +138480 1 16391560235458601719 +14081887 123 18411702084086837059 +14178342 30 18335423439636192750 +14565420 104 17552092697151124361 +14844126 61 18335420205367738851 +15042514 8 18409174337462728599 +15230672 131 17975705987660747750 +15326921 28 17901930960280368748 +15927050 60 18051981320881140839 +15950262 2 15336617539427403219 +17780758 139 18334006220603064134 +17844677 252 18410579505049817136 +17980427 26 17475503985366044765 +20600515 1 18127994068570514495 +20642791 105 18187087265555844061 +20642791 13 18200881678277101285 +21033648 29 18121220866206141988 +21650355 55 18338239374835189863 +22122407 14 15985112924245810019 +22956985 138 17399510616093582779 +23522609 53 17750256742102031820 +23557571 272 18272101478276189292 +23559900 14 18125742105437420134 +23845131 108 17905900175934427545 +25147074 1 17750249131002953108 +283562 15 18268989796420106293 +3178227 256 18264229023236274067 +3383291 50 18409450323767342475 +3882209 13 17335598187258093662 +4073 2 18411981331083576298 +4409770 3 18261100873420420197 +508706 21 18342732988553158496 +5364581 5 18199175377811941128 +6004065 56 18053376888894732119 +653340 110 18410856542893151682 +7288768 16 17629497301785808017 +9981440 41 18119538639538142385 + +> +505.26 +12.84 +5.39 +1.11 +28.97 +0.8 +0.07 +0.94 +-4.49 +-9.39 +-1.09 +1.22 +0.05 +0.89 + +> +1054.681 + +> +287.8 + +> +2 +5 +10 + +$$$$ +4908 + -OEChem-09031415193D + + 40 41 0 1 0 0 0 0 0999 V2000 + -2.5851 -2.8603 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0285 -0.0521 0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4330 1.4442 -1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6563 2.1552 0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9458 -1.1688 0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3965 -0.6686 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7125 0.1505 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6566 -1.9312 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2918 -0.1773 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1435 0.6856 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1455 0.9423 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7991 -1.4537 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4847 0.7633 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1192 -1.6228 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9620 -0.5173 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3113 1.8931 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8100 3.1442 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4870 3.2201 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6646 -3.9466 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8481 -1.8381 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0805 -1.5244 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5877 -0.0468 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5701 -0.4805 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0199 0.9956 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3298 0.8551 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3433 -2.7785 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6395 -2.3290 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7910 -1.2859 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2866 1.3339 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8579 -0.1403 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1369 -2.3059 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9953 -0.6545 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3508 1.8043 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7665 2.2100 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2917 0.8513 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4350 4.0283 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0399 4.1715 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3213 -4.0945 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8353 -3.8378 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2073 -4.8539 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 34 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 +M END +> +4908 + +> +0.8 + +> +1 +24 +35 +46 +7 +40 +41 +55 +37 +27 +22 +8 +45 +2 +42 +3 +32 +10 +44 +17 +14 +9 +36 +18 +43 +51 +34 +28 +56 +12 +25 +33 +47 +29 +49 +31 +23 +30 +38 +39 +53 +50 +16 +15 +11 +20 +26 +21 +4 +19 +52 +6 +57 +48 +5 +13 +54 + +> +23 +1 -0.36 +10 0.27 +11 0.31 +12 -0.15 +14 0.08 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.16 +19 0.28 +2 -0.87 +25 0.4 +3 -0.99 +31 0.15 +32 0.15 +33 0.15 +34 0.36 +35 0.36 +36 0.15 +37 0.15 +4 -0.62 +5 0.37 +9 0.1 + +> +6 + +> +8 +1 1 acceptor +1 2 cation +1 2 donor +1 3 cation +1 3 donor +1 4 acceptor +6 4 11 13 16 17 18 rings +6 9 11 12 13 14 15 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000132C00000001 + +> +61.8801 + +> +40.626 + +> +10411042 1 17979909733275721095 +10871710 139 18261120694198995748 +10906281 52 18267026047420713521 +11640471 11 18041569039922605396 +12173636 292 18197202668571505101 +12390115 104 17987247629430145161 +12553582 1 18195794383482374307 +12788726 201 18336537309107985363 +13583140 156 16737206155272332769 +14251757 5 18340488962287374911 +14787075 74 17968101966551740539 +14790565 3 18270404858957918881 +15342168 16 17168443605252895788 +15475509 35 11667779419023899949 +15669948 3 18339630166433418283 +15842332 3 18115290203754504874 +16752209 62 18198319811319599443 +16945 1 18198039453123913795 +18785283 64 17475806351189886811 +20510252 161 18129369428688651057 +20642791 35 18267859661179352057 +20645476 183 18264486200338168595 +20871999 31 18343014514910942143 +21421566 26 17986953144654181398 +21618674 53 18335427815906992216 +22620623 9 17846490465407075847 +22907989 373 18339062844435242903 +23419403 2 16229165069459876209 +235170 7 17632031831286513140 +23557571 272 18130515214209749420 +23559900 14 17986106302264434638 +23598288 3 18407755928423667891 +23598291 2 18115857521631676058 +23598294 1 18339067225407671955 +238078 22 18268432510789758286 +266924 1 18187915175836037098 +2748010 2 17982986124186768555 +2838139 119 16591379070700316317 +3071541 12 17118317699018424147 +352729 6 18052803759662350083 +394222 165 17899695656944483617 +458136 41 17768537084316315353 +474 4 17748832882600985952 +621550 5 17487344982393717954 +633830 44 17749116561059527746 +7615 1 18042102316100089610 +81228 2 18056447713138091779 + +> +370.2 +7.94 +4.09 +1.17 +12.78 +1.36 +-0.21 +-4.31 +3.12 +-4.29 +0.46 +1.22 +0.34 +-2.14 + +> +772.818 + +> +210.5 + +> +2 +5 +10 + +$$$$ +4822 + -OEChem-09031415193D + + 40 43 0 0 0 0 0 0 0999 V2000 + 2.4441 0.2132 1.5889 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6360 -0.1858 0.8076 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2329 -0.1350 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1469 1.0553 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9248 -1.4678 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6000 0.7217 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0571 -1.5021 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0927 -0.0033 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9301 -1.2254 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6708 1.3580 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9855 -0.3229 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0273 -1.2156 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7497 1.5495 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6876 -2.3803 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2022 2.4560 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8285 -2.3596 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3078 2.8272 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4949 -3.5108 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7690 3.7216 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5611 -3.5021 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8172 3.9080 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8806 1.8666 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1882 1.3919 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3457 -1.6523 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3595 -2.3471 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1186 1.6613 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1219 0.2769 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8260 -2.1930 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6767 -1.9306 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6838 -0.7377 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3693 0.6494 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9836 -0.9738 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0456 -2.4012 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4936 2.3636 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6739 -2.3729 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1351 2.9951 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3078 -4.3873 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4149 4.5540 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1927 -4.3797 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2628 4.8912 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 +M END +> +4822 + +> +0.6 + +> +1 + +> +29 +1 -0.2 +10 0.03 +11 0.27 +12 0.1 +13 0.1 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +3 -0.28 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.14 +40 0.15 +5 0.14 +6 0.27 +7 0.27 +8 -0.06 +9 0.03 + +> +1.2 + +> +5 +1 2 cation +6 1 8 9 10 12 13 rings +6 10 13 15 17 19 21 rings +6 2 3 4 5 6 7 rings +6 9 12 14 16 18 20 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012D600000001 + +> +91.5796 + +> +25.401 + +> +108634 29 17116624446241779878 +1100329 8 16248004290795578631 +11578080 2 16661187170815029334 +12553582 1 18339636729243913814 +12633257 1 18042111206402720443 +12716301 132 17112950991021096050 +12788726 201 17399512329980849155 +12954195 1 16389594983074015044 +13140716 1 18195249042630466481 +14022347 108 17829322489040083763 +14223421 5 18262237841209921491 +14363568 33 18411984654839559456 +14790565 3 18337956809069557604 +14866123 147 17761765570442833928 +14955137 171 18411710897855711138 +15309172 13 17904758126480663517 +15420108 30 18201422723211380458 +15906896 17 17190105349708116022 +1601671 61 18411420618196037240 +16945 1 18340754996814094540 +17357779 13 17836061400012253693 +18785283 64 18337399334681610259 +19049666 15 17189241704763034542 +19591789 44 18265612276797645388 +20157964 124 18338513149579019591 +20510252 161 17331672453941044702 +20739085 24 18412266112499069280 +21049683 271 18263101979744601950 +21524375 3 17839184356748506877 +21731228 192 17977949312627484705 +22182313 1 17267764492309204462 +2255824 54 18339368577097090471 +23419403 2 17896855725831658148 +23557571 272 17548976664038801310 +23558518 356 17691967481020694230 +23559900 14 18410011040168412323 +2748010 2 17909235046166544240 +3091708 16 9143379808602023540 +31174 14 18408046204115012651 +3380486 145 18123722332161898606 +352729 6 17329975306410063630 +3610482 184 16090675107601056492 +3729539 64 18121250738288469236 +4409770 3 17399235252955509183 +458136 41 18193572270260605769 +58807428 26 18123184868549985184 +6442390 28 17762922243289010491 +6786 2 16965826851720755361 +7097593 13 18413390930142809331 +7364860 26 18411141363374475253 +81228 2 17617378385639174060 +8809292 202 17332233200692456686 + +> +431.04 +5.82 +5.03 +1.22 +8.44 +1.61 +-0.22 +-1.76 +-2.84 +-5.51 +1.23 +0.07 +-0.02 +0.58 + +> +935.539 + +> +235 + +> +2 +5 +10 + +$$$$ +4748 + -OEChem-09031415193D + + 53 56 0 0 0 0 0 0 0999 V2000 + 2.2203 -4.8841 -0.2752 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0903 0.7149 -0.3992 S 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8792 -0.1118 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6932 -0.4739 0.6765 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3185 0.3041 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2057 0.2112 0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8905 -0.7072 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8808 0.7002 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1316 -0.8705 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1215 0.5355 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5113 -0.3144 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2352 -0.1352 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5012 0.1463 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0459 -0.0114 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7551 0.0222 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8980 -0.9333 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5041 1.5496 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2034 -0.8295 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7705 1.8993 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3063 -2.2155 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5452 2.5817 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8823 -1.9665 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0587 3.2268 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9838 -3.3415 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8352 3.8985 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2742 -3.2174 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0943 4.2219 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0479 0.1176 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7639 -1.6238 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0506 0.8286 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9654 1.6195 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9670 -1.0023 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0446 -1.7884 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9651 -0.2904 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2478 1.4513 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6259 0.5396 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3884 -1.2089 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1629 -0.9762 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3198 0.7390 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4146 -0.7224 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6170 1.0192 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1831 -0.8985 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9482 0.8016 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9000 0.9095 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7585 -0.8674 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3043 -2.3793 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5497 2.4223 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8950 -1.8889 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0405 3.5000 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6675 -0.1716 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0763 4.6691 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8188 -4.0810 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3260 5.2440 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 50 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 20 46 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 48 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 +M END +> +4748 + +> +0.8 + +> +1 +3 +61 +105 +65 +25 +42 +9 +100 +38 +97 +21 +108 +112 +35 +72 +66 +45 +98 +24 +49 +30 +91 +103 +80 +54 +67 +85 +19 +37 +59 +39 +87 +22 +17 +50 +88 +14 +83 +71 +111 +7 +51 +93 +41 +110 +20 +104 +76 +107 +47 +84 +99 +69 +90 +32 +102 +52 +8 +96 +56 +13 +57 +63 +73 +62 +101 +33 +68 +64 +74 +60 +31 +53 +29 +40 +27 +5 +16 +78 +86 +6 +43 +46 +81 +44 +106 +94 +2 +4 +48 +28 +109 +79 +82 +26 +23 +36 +92 +55 +15 +10 +11 +58 +70 +95 +12 +75 +77 +18 +34 +89 + +> +34 +1 -0.18 +10 0.27 +11 0.27 +13 0.27 +14 0.37 +15 0.28 +16 0.1 +17 0.1 +18 0.1 +19 0.1 +2 -0.2 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.18 +25 -0.15 +26 -0.15 +27 -0.15 +3 -0.68 +4 -0.81 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +50 0.4 +51 0.15 +52 0.15 +53 0.15 +6 -0.57 +7 0.27 +8 0.27 +9 0.27 + +> +7.6 + +> +9 +1 3 acceptor +1 3 donor +1 4 cation +1 5 cation +1 6 cation +6 16 18 20 22 24 26 rings +6 17 19 21 23 25 27 rings +6 2 6 16 17 18 19 rings +6 4 5 7 8 9 10 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000128C00000001 + +> +79.4894 + +> +45.704 + +> +10411042 1 18194682554368278886 +10693767 8 18059024891411443630 +11135609 127 18269265923476984713 +11135609 149 18122883366404517614 +11719270 70 18339357569797875264 +12107183 9 17983306924111590329 +12730499 353 18263652916447759800 +13533116 47 18342736326001151873 +1361 2 18411980256297487855 +13773456 30 18338232803282091090 +13911987 19 18191333575278241110 +14117953 113 18411707595658714116 +15183329 4 18411420592621522897 +15483637 11 18123190374783188527 +15484559 13 18340777017955732790 +15950262 2 15215867214139265006 +16989378 47 17487365714606927806 +17844677 252 18411706452712473657 +17899979 129 18337398256687887356 +19311894 1 17761207713820024153 +20157964 124 18410574015601486989 +20642791 105 17694500743574677656 +20645477 70 18408890641845585930 +21033648 29 17386568106152490569 +21304303 282 16979532346514545488 +221357 26 18335419041378866589 +22289505 5 18333731329753546808 +23522609 53 17774463650065303097 +23559900 14 18410011048404938995 +25147074 1 17774174417986836921 +255183 451 18128543660949344742 +3004659 81 18131064909899753115 +34797466 226 18333445457320603537 +3882209 13 17395555213450728354 +44317340 157 18341050830647204065 +46194498 28 18334853913729067085 +5309563 4 18196376918591907358 +59682541 52 18411411800823344637 +6025842 7 18412263960541157502 +9658208 31 16950288442218109931 + +> +540.55 +16.96 +5.06 +1.16 +46.31 +0.64 +0.22 +1.4 +-6.67 +-11.38 +-1.13 +1 +0.12 +0.82 + +> +1123.15 + +> +308.9 + +> +2 +5 +10 + +$$$$ +4746 + -OEChem-09031415193D + + 55 57 0 1 0 0 0 0 0999 V2000 + -2.6167 -0.7223 1.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2981 -0.2900 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7383 -0.7758 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2350 1.2188 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6651 -1.0027 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2889 -0.4370 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8509 -2.2757 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5818 1.5785 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1553 1.9589 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1022 -0.4912 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4349 -1.3494 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3051 -2.7540 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4079 3.0755 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6118 3.3330 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2053 -1.9221 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6148 3.9513 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9837 -1.1913 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4398 -0.7506 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9892 -0.2370 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9315 -0.9170 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0032 -0.4998 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3890 -0.3241 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7740 1.5880 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6860 -2.0714 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3378 -0.9750 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8473 0.4976 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5857 -0.4524 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3042 -2.8494 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4059 -2.5295 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6153 1.5417 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0193 1.0533 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5865 2.1003 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0561 1.4358 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1439 0.5779 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0238 -2.1811 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1121 -0.8053 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7228 -2.7341 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3240 -3.8044 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0912 3.3936 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6030 3.2609 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7718 4.0002 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5820 3.2311 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6497 -1.0995 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0390 -2.5393 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3455 4.0924 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9517 4.9477 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6217 -0.9683 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9258 -2.2805 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0372 -0.2375 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5301 0.3011 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0672 -1.3339 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0201 0.8515 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3309 -0.4450 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0062 -1.9857 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9387 -0.4967 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 19 1 0 0 0 0 + 1 49 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 50 1 0 0 0 0 + 18 51 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 52 1 0 0 0 0 + 19 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 20 55 1 0 0 0 0 +M END +> +4746 + +> +0.8 + +> +1 +5 +3 +4 +2 +6 + +> +4 +1 -0.9 +10 0.27 +19 0.27 +49 0.36 + +> +7.6 + +> +5 +1 1 cation +1 1 donor +6 1 10 17 18 19 20 rings +6 3 6 7 11 12 15 rings +6 4 8 9 13 14 16 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000128A00000001 + +> +59.4543 + +> +25.373 + +> +10165383 225 16962717476003284089 +104564 63 18121783828795551127 +11265709 11 18340209596487512702 +11578080 2 18057304133527072064 +11582403 64 15263948925730027608 +121448 382 7852985240161989123 +12553582 1 18411699842140944955 +12643181 29 16540458316608032774 +12707595 3 18408322181280721147 +12788726 201 17902225611720072850 +13009979 54 17846508040856473155 +13134695 92 18409446990228466893 +13140716 1 17906449179611664776 +13149001 5 18191042276846686786 +13533116 47 18265622155634318099 +13681431 1 18340777017275009884 +13911987 19 17824856496790234710 +13955234 65 18194127541160330569 +14181834 199 18200592617438300461 +14347329 18 16228837119175027245 +14347332 77 18053394202118866510 +14468879 13 14421838407592374006 +14955137 171 18056790704551672315 +17357779 13 18268974424093454613 +17980427 23 17346594175566051769 +1813 80 18271535203633075830 +18222031 100 18131063805739853735 +18785283 64 18044381766380456808 +19078846 21 18341620256984059283 +20097449 115 18411136905103405048 +20369508 70 18409725179613620803 +20600515 1 17917716790253199110 +20671657 1 18267871760133723871 +20671657 53 18411979144122199035 +21041028 32 18338245872946927705 +21524375 3 17620465152859919009 +21641784 216 18043550334501602692 +22112679 90 18054536658459320824 +22182313 1 18190717834959008053 +2255824 54 18340769363617109479 +22849341 161 18128277643548849899 +23175994 123 18261398810679936263 +23402539 116 18339083666468854974 +23419403 2 17556821846568539688 +23526113 38 17458637721629508123 +23557571 272 18196933271697010454 +23558518 356 17762330718702592590 +23559900 14 17677055763007664887 +23598288 3 17761483704123329050 +23598291 2 18202567306415657055 +283562 15 18118686517953120138 +3091708 16 9357031423617775000 +312423 11 17987525969428551067 +314173 85 18270961233041693806 +352729 6 17331106205363335598 +4409770 3 17760077424403325021 +474 4 18051122889656253681 +5895379 119 16199056957952143921 +6049 1 17894627097999413559 +6442390 28 17183369728681265571 +70251023 43 18269008492238750614 +7164475 11 18047756997107030934 +7364860 26 18270962482628899829 +7471813 234 18202277013955652529 +7495541 125 18115036298162447347 +7615 1 17703512207368017627 +81228 2 18050013190339385536 +9981440 41 17478316995539261225 + +> +406.61 +7.49 +4.04 +1.42 +7.57 +4.76 +0.12 +-7.07 +0.45 +-3.94 +-0.21 +0.19 +0.16 +-0.07 + +> +823.117 + +> +231.6 + +> +2 +5 +10 + +$$$$ +4735 + -OEChem-09031415193D + + 49 50 0 0 0 0 0 0 0999 V2000 + 3.6669 1.6417 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6640 1.6313 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1993 -1.3605 1.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5761 -2.5251 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5360 -2.4390 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1446 -1.2890 1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0035 1.0239 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2554 1.6400 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2696 1.6515 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5323 1.0519 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5268 1.0158 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7951 0.8679 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7936 0.8631 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0539 -0.1033 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6903 1.0920 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6852 1.0535 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0476 -0.1459 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0927 -0.7038 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0948 -0.6972 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2027 -0.8891 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8409 0.3118 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8339 0.2675 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1981 -0.9260 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2910 -1.5225 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2947 -1.5104 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0122 1.1670 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0081 -0.0571 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2575 2.7267 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2545 1.4893 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2787 1.5455 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2835 2.7308 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5009 -0.0329 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5706 1.2492 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4895 -0.0592 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5593 1.1646 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4019 -0.2599 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4973 1.8769 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4881 1.8090 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3897 -0.3374 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3776 -1.6322 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5181 0.5165 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4917 0.4532 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3506 -1.6922 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0307 -1.9406 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0890 -0.6835 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4197 -3.0806 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9803 -2.7613 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4185 -2.9056 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9196 -1.9558 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 44 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 46 1 0 0 0 0 + 4 47 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 48 1 0 0 0 0 + 6 25 2 0 0 0 0 + 6 49 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 22 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 23 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 22 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 25 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 +M END +> +4735 + +> +1 + +> +1 +22 +77 +33 +54 +73 +2 +58 +3 +10 +47 +51 +68 +53 +79 +19 +13 +50 +4 +32 +45 +16 +28 +43 +15 +11 +56 +57 +44 +63 +60 +71 +48 +17 +26 +18 +23 +80 +39 +42 +66 +30 +7 +29 +67 +21 +12 +40 +46 +5 +52 +36 +38 +64 +6 +25 +74 +69 +20 +37 +72 +24 +34 +35 +76 +61 +14 +31 +41 +62 +59 +27 +75 +8 +55 +70 +65 +78 +9 +49 + +> +36 +1 -0.36 +10 0.28 +11 0.28 +12 0.08 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.09 +19 0.09 +2 -0.36 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.41 +25 0.41 +3 -0.85 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.85 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.4 +45 0.4 +46 0.4 +47 0.4 +48 0.4 +49 0.4 +5 -0.85 +6 -0.85 + +> +10 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +1 5 donor +1 6 donor +3 3 5 24 cation +3 4 6 25 cation +6 12 14 16 18 20 22 rings +6 13 15 17 19 21 23 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000127F00000001 + +> +83.3476 + +> +50.832 + +> +10 15 16128660768986387053 +10299344 5 18411422821071375853 +10533779 47 16056327129353678542 +10625338 86 13398636022031123675 +11386260 185 15213028176047386246 +11409948 41 14924494232366666720 +11456790 92 16917350333371318328 +11578821 258 10303823064525506115 +11607047 74 18115878559283930028 +11638347 137 18202003226906968218 +11991303 11 15502382274172406147 +13627175 4 18187072953970940002 +13668630 136 18040994046554085309 +14251757 52 10231755583107787204 +150020 25 13695873640033528637 +15183329 4 17095242518605258920 +15461852 350 13479135722909274921 +15510794 2 18335696139546577949 +155225 1 10592044656792973731 +15690457 1 18261109673528698024 +15706992 2 12607404433510801900 +15716309 27 18343021116650547125 +1754908 1 17489867154566922947 +1754911 235 11241970373860080866 +1768 4 10159704621111333239 +1818759 1 18113341916315117235 +18335252 114 12396302544038981422 +2026 5 18187925045280720579 +21130990 3 18341899529376420022 +21150785 3 13912328967151362236 +23576562 1 12974468707021841423 +246663 6 18040718052287856064 +24771293 8 11815892353588285449 +3178227 256 16845573127968399288 +33532 11 18408603660404179910 +3383291 50 18408887364917999011 +3711267 37 10591769822179230947 +406291 66 18333731316551945484 +5758199 1 11671785966327823189 +5937810 71 11674866772466206295 +59682541 35 18060413625925350312 +636775 72 10807942557412124411 +68570916 9 17131258203062993172 +9953998 17 16415480472199229733 +9962374 69 18334292111128084276 + +> +482.83 +36.57 +2.11 +1.16 +0.13 +0.72 +-0.16 +27.45 +-8.84 +-0.09 +0.14 +0.07 +0.09 +0 + +> +1006.659 + +> +274.9 + +> +2 +5 +10 + +$$$$ +4621 + -OEChem-09031415193D + + 75 76 0 0 0 0 0 0 0999 V2000 + -3.3646 -0.8803 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7317 -1.5969 1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5015 -5.4271 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4521 0.3710 -0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0099 -2.3297 -0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5603 -2.6333 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4414 1.3285 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8800 -1.1689 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9277 2.0549 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9571 -1.1507 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7180 0.5523 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7750 2.3180 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5109 -1.1810 -2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0148 0.0952 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9521 -1.5919 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2751 -3.2193 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9813 -0.6828 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8518 -2.3065 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6691 2.8756 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9036 0.0285 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9872 0.5902 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4333 -3.5189 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5892 -3.6718 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4204 2.2878 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0941 -0.0407 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7566 4.2203 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5860 1.1858 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4757 -4.4438 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2594 3.0446 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9671 1.0471 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5953 4.9770 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4591 2.2737 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3468 4.3890 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6495 2.2042 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7191 2.7278 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7747 1.3624 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4747 -1.1983 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5526 -2.0732 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5985 -0.0953 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0494 -0.0788 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5367 1.2430 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2711 1.8434 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5026 3.0521 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9314 2.9127 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7523 -1.2915 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0220 -0.2345 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2610 -1.9682 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5519 0.9825 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1075 0.0318 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7185 0.3178 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0906 -0.9598 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3515 -2.0299 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0894 -4.1753 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2331 -3.3986 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8149 0.4935 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2487 -0.1406 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4793 1.5551 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1975 -3.4110 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9048 -4.4020 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4996 -3.7056 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5395 -4.3574 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6032 -3.2533 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3320 1.2461 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3555 -0.9371 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7225 4.6924 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6665 1.2528 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5190 -4.9626 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6063 -3.7772 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7130 2.5908 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8944 0.9928 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6633 6.0242 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2127 3.1741 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5572 4.9786 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3294 3.0511 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4159 -5.8952 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 2 0 0 0 0 + 2 18 2 0 0 0 0 + 3 28 1 0 0 0 0 + 3 75 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 13 47 1 0 0 0 0 + 14 48 1 0 0 0 0 + 14 49 1 0 0 0 0 + 14 50 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 51 1 0 0 0 0 + 15 52 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 53 1 0 0 0 0 + 16 54 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 26 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 27 1 0 0 0 0 + 21 55 1 0 0 0 0 + 21 56 1 0 0 0 0 + 21 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 22 59 1 0 0 0 0 + 22 60 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 61 1 0 0 0 0 + 23 62 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 63 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 64 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 65 1 0 0 0 0 + 27 32 2 0 0 0 0 + 27 66 1 0 0 0 0 + 28 67 1 0 0 0 0 + 28 68 1 0 0 0 0 + 29 33 2 0 0 0 0 + 29 69 1 0 0 0 0 + 30 34 2 0 0 0 0 + 30 70 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 71 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 72 1 0 0 0 0 + 33 73 1 0 0 0 0 + 34 74 1 0 0 0 0 +M END +> +4621 + +> +1.6 + +> +3 +13 +92 +69 +61 +94 +33 +16 +95 +70 +74 +34 +59 +83 +31 +72 +29 +51 +25 +18 +66 +37 +55 +5 +82 +15 +62 +86 +88 +89 +96 +11 +90 +35 +58 +41 +97 +43 +38 +27 +10 +8 +47 +46 +79 +63 +4 +22 +76 +80 +24 +19 +54 +42 +26 +65 +85 +57 +56 +73 +45 +64 +21 +93 +68 +60 +78 +48 +23 +91 +44 +75 +52 +17 +12 +84 +30 +77 +71 +49 +14 +53 +81 +6 +67 +32 +36 +40 +50 +1 +39 +87 +7 +9 +20 +28 +2 + +> +41 +1 -0.57 +10 0.14 +15 0.33 +16 0.33 +17 0.57 +18 0.57 +19 -0.14 +2 -0.57 +20 -0.14 +21 0.3 +22 0.3 +23 0.27 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.28 +29 -0.15 +3 -0.68 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 -0.15 +4 -0.66 +5 -0.66 +6 -0.81 +63 0.15 +64 0.15 +65 0.15 +66 0.15 +69 0.15 +7 0.3 +70 0.15 +71 0.15 +72 0.15 +73 0.15 +74 0.15 +75 0.4 +8 0.3 +9 0.14 + +> +14 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 6 cation +3 7 11 12 hydrophobe +3 8 13 14 hydrophobe +6 19 24 26 29 31 33 rings +6 20 25 27 30 32 34 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000120D00000003 + +> +122.6954 + +> +45.671 + +> +10032420 55 18056735703132258728 +10675989 125 17905033764802761821 +10871710 139 18198898120387515605 +12107183 9 18189601762765845434 +13402501 40 18343861139001784968 +13561361 72 18341322397098148096 +14092694 8 17273401778191312615 +14394314 77 18342181008300373473 +14765038 42 17916320358925477401 +14840074 17 17917986179039237661 +15001296 14 18049439249612581017 +15320467 1 18412543215263109880 +15776043 110 17825100420968519490 +16067690 210 18262503905870537152 +16112460 7 17915190017748124688 +16992787 43 18340199675862918485 +19611394 137 18117566343121814339 +20764821 26 18194689382490612260 +21033648 144 18200607929118686182 +21033648 29 18115029593770856455 +21344244 246 16973066174377129687 +21795232 40 18188473765986586885 +22956985 138 16530610630316917115 +325973 47 18196929092419979520 +437795 96 18269265923566324448 +46194498 28 17487905510122715326 +463206 1 18341613741419360520 +50150288 127 16126992697808384032 +550186 7 18272657874362464982 +5776283 40 18053404114691979846 +6036956 94 18408325466715120276 +6371009 1 18051110524540146274 +6608658 132 18200577194305790782 +7288768 16 18260268508157360771 +9981440 41 18117566115772760555 + +> +667.15 +13.79 +7.08 +1.47 +18.66 +1.75 +0.48 +-7.36 +0.63 +-6.84 +-2.58 +-0.52 +0.68 +2.74 + +> +1373.335 + +> +383.3 + +> +2 +5 +10 + +$$$$ +4583 + -OEChem-09031415193D + + 46 49 0 1 0 0 0 0 0999 V2000 + -1.6951 -2.9042 0.0812 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0003 1.7712 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3310 -2.4092 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6229 -1.2858 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9711 0.6585 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7212 -0.3460 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8461 1.3819 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5700 -0.1483 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5162 -0.8102 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4259 -0.2962 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2590 2.7213 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3383 -0.5598 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9383 0.3039 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4489 0.5143 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8482 -0.0590 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7601 0.4392 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0973 2.7283 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4126 -1.0212 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8500 -1.8647 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2036 1.1325 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5242 -2.1007 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1460 3.1440 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8785 -1.2713 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8639 0.5268 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7706 -0.0805 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2313 -0.1651 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7040 -1.8875 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9702 -0.6429 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8199 0.2250 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5936 -1.3179 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9078 3.4427 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4497 -0.5000 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6637 0.9902 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5722 1.5040 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2957 0.3706 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5669 3.7140 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0124 2.5231 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7951 2.0425 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8817 -3.1261 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1341 3.1737 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7058 4.1433 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5270 2.4530 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7604 1.5935 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4822 0.0649 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4177 0.4290 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5993 -1.3780 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 46 1 0 0 0 0 + 5 26 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 19 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +> +4583 + +> +0.8 + +> +1 +5 +2 +3 +4 + +> +28 +1 -0.19 +10 0.37 +11 0.37 +12 0.1 +13 0.1 +14 0.08 +15 0.27 +16 0.27 +17 0.28 +18 0.09 +19 0.19 +2 -0.36 +20 -0.05 +21 -0.15 +23 0.47 +24 0.27 +25 0.03 +26 0.71 +3 -0.57 +38 0.15 +39 0.15 +4 -0.65 +46 0.5 +5 -0.57 +6 -0.84 +7 -0.57 +8 -0.81 +9 0.37 + +> +3.8 + +> +13 +1 2 acceptor +1 25 anion +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 cation +1 8 cation +3 4 5 26 anion +6 12 13 14 18 19 21 rings +6 2 7 11 13 14 17 rings +6 6 8 9 10 15 16 rings +6 7 13 18 20 23 25 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000011E700000001 + +> +89.0159 + +> +66.454 + +> +10411042 1 18122626042039870686 +10688039 33 18040998397361374108 +10906281 52 18341630208286056134 +10967382 1 18410292514833899582 +1100329 8 18339080500898265522 +11421498 54 13334723614178794797 +11578080 2 17129563898778542306 +11646440 116 18343587347415332753 +12011746 2 18411140233740073668 +12035758 1 18336818775235766024 +12166972 35 18131067186474877113 +12236239 1 17775565347472144639 +12516196 113 18272087201593815904 +12553582 1 18411130351405310874 +12760667 363 18340484466042028766 +12788726 201 18335980862098469136 +12838862 33 18338218441196464868 +13140716 1 18267304429060459682 +13402501 40 18260827077671252285 +13862211 1 18410851053771583334 +13899415 154 18342747329390794800 +14170010 4 18412542128741352849 +14178342 30 17690833888394901225 +14347332 77 17983582905920016310 +14464042 87 18131356271838295569 +14790565 3 18410301276298593324 +14849402 71 18341057423190668049 +15081414 286 18341058436395968734 +15099037 51 18409729581759582791 +15196674 1 18337673147473665878 +15475509 8 17844273781415028484 +15527383 91 18412545418443779761 +15927050 60 17765996482538688996 +1601671 61 18411419513904008938 +16087824 20 18337392626412926325 +16945 1 18411417358083737868 +17492 89 17976535019079671010 +17980427 23 17417823841511623265 +17980427 26 17557122206475116292 +18681886 176 17988634238246743347 +19141452 34 18272368706540534230 +19591789 44 18266178335732278485 +20510252 161 18268991986594392952 +20642791 105 18118953695157736456 +20642791 178 17898581031880946764 +20832881 197 18341891896153625657 +21029758 11 18342453733947763936 +21033648 29 18041543815817429797 +21033650 10 15911673235486047235 +21236236 1 18339080372234278549 +21267235 1 18336831884394084574 +21279426 13 18191302668034098501 +21285901 2 18341337678190172134 +21641784 216 18115324280109674740 +21792934 111 18338504267080626352 +21792961 116 17968093071790514574 +221357 26 18409440363584812525 +23184049 59 18411986879405615879 +2334 1 17762053646240757988 +23352939 185 18273216378655716392 +23402539 116 18343295972491616239 +23557571 272 18201447918085404324 +23559900 14 18270675502010758504 +23569914 2 15578895187836089284 +23569943 247 17629500595773068606 +3004659 81 18113618959413345798 +3178227 256 18335432265978414115 +335352 9 18410575106385939638 +345986 75 18130218238384773256 +34934 24 18409726287920989486 +350125 39 18409730634417518989 +4340502 62 16443064984866435626 +5104073 3 18265892634893105146 +59755656 215 18338804416707203654 +6328613 192 18339370772058162704 + +> +489.37 +12.21 +2.83 +0.96 +6.3 +1.07 +-0.1 +-1.27 +0.18 +-1.72 +-0.41 +0.77 +0.29 +0.24 + +> +1072.596 + +> +265.8 + +> +2 +5 +10 + +$$$$ +4543 + -OEChem-09031415193D + + 41 43 0 0 0 0 0 0 0999 V2000 + 4.5685 -1.6438 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1954 0.9950 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7459 1.3405 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4761 -0.1934 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0041 1.8689 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1303 -0.3940 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5473 -0.8273 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2967 1.0201 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8501 -1.3179 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8109 -0.6570 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4101 3.2101 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9936 -1.8896 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9832 1.5253 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3040 -0.9888 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2250 -1.7185 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0960 3.7023 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1558 -1.9904 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3147 -2.3345 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3812 2.8613 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3894 -2.5684 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7038 0.8074 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6790 1.8730 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7488 2.1008 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2191 0.4750 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6022 -2.3753 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5466 -0.1782 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1919 3.8824 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3136 -2.3813 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1998 0.8925 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5913 -1.0267 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5526 0.0037 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9875 -3.0032 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8498 -1.9819 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2571 -2.0540 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4048 4.7432 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6298 -3.1550 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9099 3.2468 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8540 -1.6695 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2862 -3.5960 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4420 -2.2835 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1327 -2.5369 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 20 1 0 0 0 0 + 1 38 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 12 2 0 0 0 0 + 8 13 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M END +> +4543 + +> +0.6 + +> +1 +11 +18 +15 +19 +20 +12 +17 +13 +5 +3 +8 +4 +16 +2 +14 +10 +6 +9 +7 + +> +30 +1 -0.9 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.14 +15 -0.15 +16 -0.15 +17 0.27 +18 -0.15 +19 -0.15 +2 0.14 +20 0.27 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.14 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.36 +4 -0.14 +5 -0.14 +6 -0.06 +7 0.03 +8 0.03 +9 -0.29 + +> +3.4 + +> +5 +1 1 cation +1 1 donor +6 4 7 10 12 15 18 rings +6 5 8 11 13 16 19 rings +7 2 3 4 5 6 7 8 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000011BF00000001 + +> +63.6734 + +> +25.386 + +> +1100329 8 18267591195490295665 +11680986 33 18189330354827868315 +12788726 201 17978783506966382810 +12839892 36 17330265585679568715 +13027679 85 18338233761033553973 +13533116 47 18197220463475821195 +14790565 3 17688869731100029652 +16945 1 16956154452569152905 +17980427 23 17131564846927340929 +17980427 26 17485360406665694872 +1813 80 17917446310339869502 +20028762 73 16395229979633636175 +20600515 1 18264794106428029486 +21339142 36 18339360747588195470 +22182313 1 18263340620759423949 +22907989 373 18122919637814678694 +23175994 123 18341896268519958055 +23419403 2 18340753918999089652 +23557571 272 18196940968135980470 +23558518 356 17114935600745561115 +23559900 14 18189048854049809423 +23566358 27 18125154098471103287 +238078 22 18263929851986962158 +2748010 2 17969203707399314023 +283562 15 18264778653774183706 +3729539 64 18049465900459991236 +458136 41 17834968842084164225 +4663303 62 18267015240438412771 +57262259 84 18268155249471279750 +59554788 248 17469009595029196661 +6442390 28 16972244842883624411 +7364860 26 18194401319239161289 +81228 2 17982453698307392376 +84936 31 18058161924199632406 + +> +406.61 +7.01 +4.17 +1.44 +3.77 +2.78 +-0.12 +-9.43 +-1.48 +3.44 +0.44 +-0.11 +0.62 +2.23 + +> +873.036 + +> +222.8 + +> +2 +5 +10 + +$$$$ +4539 + -OEChem-09031415193D + + 41 43 0 0 0 0 0 0 0999 V2000 + -2.1109 -2.6635 -0.3503 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8988 -2.2970 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2330 -1.1914 -0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6358 0.5750 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0806 -0.0884 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8499 0.5568 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5423 1.5161 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8982 -0.7432 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5809 1.2032 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3663 -0.7768 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0609 1.1010 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7056 -0.3487 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5900 0.4821 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7988 0.7042 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0295 -0.8505 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2467 -1.6502 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1209 -1.9057 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0700 2.8864 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4852 -1.1540 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8903 1.2068 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4169 -0.0124 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9126 3.5996 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8738 -0.1493 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7925 -0.1908 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5751 -1.7711 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0298 1.5248 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4514 1.9684 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4999 -1.4607 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9702 -1.1676 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4386 2.0975 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1859 0.4742 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8274 0.4956 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1895 1.7067 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4604 -2.9289 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1638 2.9583 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8145 3.4434 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5212 2.0821 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8548 3.6116 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1596 3.1146 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6018 4.6367 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2058 -1.3155 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 19 2 0 0 0 0 + 3 23 1 0 0 0 0 + 3 41 1 0 0 0 0 + 4 23 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 +M END +> +4539 + +> +0.8 + +> +1 +5 +3 +4 +2 + +> +27 +1 -0.19 +10 0.27 +11 0.27 +12 0.1 +13 0.1 +14 -0.15 +15 0.09 +16 0.19 +17 -0.15 +18 0.37 +19 0.47 +2 -0.57 +20 -0.05 +21 0.03 +23 0.71 +3 -0.65 +32 0.36 +33 0.15 +34 0.15 +37 0.15 +4 -0.57 +41 0.5 +5 -0.84 +6 -0.9 +7 -0.57 +8 0.37 +9 0.37 + +> +4.2 + +> +12 +1 2 acceptor +1 21 anion +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +1 6 donor +1 7 cation +3 3 4 23 anion +6 12 13 14 15 16 17 rings +6 5 6 8 9 10 11 rings +6 7 13 15 19 20 21 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000011BB00000001 + +> +72.0128 + +> +61.319 + +> +10 15 18335133241776037424 +10366900 7 17458341966303003155 +10688039 33 18113618941490016204 +10967382 1 18411981338771300942 +1100329 8 18339924934397012304 +11578080 2 16915081065773075106 +11646440 116 18273218603211412033 +12011746 2 18411982429576845892 +12035758 1 18409724079911933552 +12166972 35 18130506422522724425 +12293681 4 18040443187007546681 +12403259 415 18408597063814889885 +12507557 5 18411421722123958289 +12553582 1 18337941342675241410 +12788726 201 18261673650159008992 +12838862 33 18340466920905523864 +13140716 1 18196371648139092248 +13402501 40 18335135354757749341 +13533116 47 17060342877685197534 +13583140 156 18041002860423095627 +13862211 1 18412539890731166538 +14170010 4 18413387640145307801 +14341114 176 18410018758066420361 +14790565 3 18339367370301658952 +15081414 286 18342464711910552780 +15099037 51 18411699893748507213 +15131766 46 14403459994242429530 +15196674 1 18340767156146188162 +1601671 61 18410573981083473576 +17349148 13 17704077295824859683 +18785283 64 18117565234545244332 +19141452 34 18273212032022250958 +19591789 44 18266177236210094719 +200 152 17917707985875775065 +20642791 178 18117845632133919244 +21033648 29 18130490969077516769 +21267235 1 18340778057105722142 +21279426 13 18195528090871449444 +21285901 2 18270687442035295828 +21421861 104 17969491607715938250 +21641784 216 18043267772714329420 +21709351 56 18410567414616340797 +221357 26 18410849924569893525 +23227448 37 18340767152088844951 +23366157 5 17826226586862432004 +23402539 116 18272643545734399527 +23558518 356 17902506326487688778 +23559900 14 18343014540480409329 +3004659 81 18187086118773494174 +335352 9 18412544323205689366 +34934 24 18411692188978442538 +350125 39 18267026244361117299 +3545911 37 18342459248443217898 +4340502 62 17022624152320584642 +5104073 3 18268425909504153058 +59755656 215 18339365154784161502 +7495541 125 18040723609796117721 +7832392 63 18340761641281631566 +9709674 26 18265616678854663899 +9981440 41 17186152613954803736 +9999458 23 18186802525454441797 + +> +433.5 +11.36 +2.84 +0.8 +4 +1.67 +-0.01 +-0.79 +-0.74 +-0.97 +0.52 +0.25 +0.12 +0.78 + +> +934.79 + +> +238.3 + +> +2 +5 +10 + +$$$$ +4477 + -OEChem-09031415193D + + 29 30 0 0 0 0 0 0 0999 V2000 + -1.2079 2.7969 0.6947 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7098 2.8903 -0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2150 -2.6467 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8549 -1.9799 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8620 -1.2380 -0.3545 O 0 5 0 0 0 0 0 0 0 0 0 0 + -6.0191 0.8972 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2554 0.1977 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3390 -0.1311 -0.0821 N 0 3 0 0 0 0 0 0 0 0 0 0 + -1.1603 0.1414 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5700 -0.4380 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1698 -0.8288 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9223 1.2696 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7508 -1.0755 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5463 -1.3587 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9232 -0.0382 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9294 0.8759 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3133 1.1796 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1418 -1.1657 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8822 -0.9655 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2653 1.2691 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2417 0.3484 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6101 1.1055 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2349 -2.0009 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2009 1.6074 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9049 2.0704 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5836 -2.1308 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6477 -1.6777 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2865 0.6407 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2523 -2.7661 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 28 1 0 0 0 0 +M CHG 2 5 -1 8 1 +M END +> +4477 + +> +0.6 + +> +4 +13 +12 +7 +3 +14 +6 +1 +11 +10 +5 +15 +9 +8 +2 + +> +29 +1 -0.18 +10 0.09 +11 0.54 +12 0.18 +13 -0.15 +14 0.08 +15 0.13 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.18 +20 0.18 +21 -0.15 +22 0.37 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.45 +3 -0.53 +4 -0.57 +5 -0.52 +6 -0.52 +7 -0.55 +8 0.91 +9 0.12 + +> +4 + +> +8 +1 3 donor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 7 donor +6 10 14 16 19 20 21 rings +6 9 12 13 15 17 18 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +7 + +> +0000117D00000004 + +> +69.4839 + +> +40.675 + +> +10090160 65 18334572451547704191 +10366900 7 17603878754315409176 +10595046 47 18410855477592932549 +10670039 82 18340504283195557244 +10906281 52 18201175294957130097 +11578080 2 13480576103530146228 +12107183 9 17617940236117852506 +12166972 35 18113621192089763812 +12236239 1 18409166614800320047 +12403260 363 18338234865029877808 +12788726 201 17846509114213409393 +13167823 11 18411135809955666994 +13533116 47 17241036622661695306 +14341114 176 18409172077977829346 +14528608 73 18411984697488526204 +14787075 74 18410291441171041051 +14790565 3 18342463629790050809 +15196674 1 18411700959037741445 +15342168 16 17896606274690451004 +15442244 35 18194119604245558938 +15927050 60 17409363322758381533 +17492 89 18268429018981872818 +17834072 33 18410291427869485695 +17844677 252 18337397041105900420 +18681886 176 18343579634519173562 +19489759 90 15791446016066792101 +200 152 18411133624096530951 +20645477 70 18410293567190928262 +20715895 44 17905885877708970837 +21033648 29 16588292899899334413 +21065198 48 18338518530344833970 +21267235 1 18411989031184497550 +21652331 79 18411982464079294636 +21792934 111 18341601582767352793 +23352939 185 18060423538230393777 +23402539 116 18272363166528269783 +23522609 53 17986416519025283513 +23557571 272 17775012245283010764 +23558518 356 17981337698484809225 +23559900 14 18411132545764353778 +239999 70 18342182137849852910 +245318 6 17172100748452515060 +26918003 58 18040999544291442427 +3004659 81 18407759222958372176 +34797466 226 15482670233936110505 +350125 39 18410572873425146340 +3545911 37 18407761434819128294 +4073 2 17895481426517949739 +4214541 1 18338234856054970536 +4325135 7 18412825789365657485 +4340502 62 17458063784970440962 +474 4 17968382355154971316 +474229 33 18342457045341396391 +5104073 3 18339364063197206929 +5283173 99 18115297866081850781 +5374978 207 18411976949351524562 +542803 24 18260266352046497471 +59755656 215 18341620283023336990 +67856867 119 18409442605446776112 +7495541 125 17988918998255841603 +8272917 22 18409450267747923702 +9709674 26 18339086981977989514 + +> +402.47 +13.28 +2.57 +0.72 +6.82 +0.98 +-0.01 +1.06 +0.58 +-2.16 +-0.13 +-0.2 +0.09 +-1.35 + +> +855.339 + +> +226.1 + +> +2 +5 +10 + +$$$$ +4472 + -OEChem-09031415193D + + 40 41 0 0 0 0 0 0 0999 V2000 + -1.9449 0.7227 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2342 -0.5399 1.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2680 1.6620 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5221 1.3254 0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7345 0.9719 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2179 -0.8637 -0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8964 1.5139 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4321 1.0610 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5247 1.5142 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0666 1.2452 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1841 0.2003 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9101 -0.9072 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0616 0.1043 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5223 -2.1280 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6739 -1.1166 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5206 0.0274 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4041 -2.2327 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8138 -0.2841 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8636 -0.7318 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9224 -0.1158 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0472 -1.0085 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1483 -0.4200 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8705 2.5902 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0855 0.9891 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6031 1.5853 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3851 -0.0122 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3639 1.6201 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1682 2.3472 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2775 2.0692 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5688 2.3241 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2289 -0.8388 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2775 0.9666 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0254 1.4856 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3132 -2.9968 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3602 -1.1985 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8809 -3.1833 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7966 -0.8656 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1115 0.2049 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9182 -1.3642 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3046 -0.3184 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 16 2 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 21 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 +M END +> +4472 + +> +0.8 + +> +1 +396 +406 +394 +16 +410 +63 +268 +164 +411 +54 +47 +329 +330 +414 +134 +13 +378 +62 +353 +389 +237 +257 +297 +143 +133 +431 +19 +266 +188 +294 +393 +340 +417 +175 +432 +126 +65 +18 +195 +144 +386 +99 +203 +235 +14 +91 +261 +176 +405 +153 +293 +124 +364 +87 +192 +137 +75 +45 +420 +216 +8 +419 +159 +150 +284 +271 +110 +422 +145 +281 +412 +74 +158 +372 +95 +106 +259 +367 +242 +187 +427 +434 +231 +81 +84 +196 +3 +33 +310 +178 +295 +243 +104 +288 +200 +379 +21 +296 +6 +107 +169 +23 +49 +433 +78 +423 +228 +384 +88 +5 +395 +155 +2 +302 +402 +29 +274 +363 +245 +58 +118 +116 +418 +156 +277 +219 +102 +387 +27 +83 +120 +218 +375 +140 +262 +35 +172 +286 +7 +390 +287 +428 +342 +208 +11 +269 +241 +103 +244 +52 +350 +256 +71 +381 +160 +173 +426 +15 +247 +70 +40 +26 +132 +403 +226 +152 +202 +112 +251 +409 +312 +170 +371 +9 +210 +34 +191 +189 +43 +57 +151 +41 +382 +429 +73 +117 +12 +108 +301 +365 +101 +300 +105 +332 +201 +424 +352 +408 +77 +348 +50 +229 +177 +246 +324 +341 +207 +199 +292 +254 +309 +331 +399 +354 +214 +376 +263 +157 +168 +415 +39 +283 +225 +380 +204 +82 +289 +109 +68 +121 +46 +370 +407 +44 +127 +236 +317 +385 +368 +32 +250 +85 +349 +303 +190 +233 +270 +305 +377 +61 +248 +55 +326 +181 +298 +17 +198 +180 +366 +362 +69 +60 +86 +323 +327 +206 +98 +97 +325 +122 +351 +230 +339 +224 +38 +90 +28 +347 +255 +37 +115 +162 +163 +223 +113 +267 +320 +240 +25 +24 +111 +358 +369 +328 +92 +59 +400 +147 +313 +249 +359 +76 +197 +67 +142 +265 +234 +232 +333 +100 +227 +316 +280 +22 +279 +30 +285 +421 +209 +31 +373 +185 +304 +174 +10 +282 +131 +290 +193 +4 +166 +322 +264 +404 +217 +238 +20 +66 +275 +136 +171 +361 +56 +89 +413 +306 +318 +205 +51 +179 +53 +253 +336 +314 +391 +212 +278 +64 +346 +260 +392 +252 +36 +401 +272 +315 +119 +430 +148 +128 +239 +125 +308 +335 +94 +273 +141 +165 +343 +72 +356 +416 +154 +211 +186 +222 +194 +355 +135 +388 +114 +307 +357 +345 +220 +435 +319 +321 +398 +360 +213 +338 +397 +383 +123 +139 +183 +337 +146 +130 +258 +374 +129 +80 +344 +167 +182 +161 +48 +276 +299 +311 +291 +138 +149 +184 +79 +425 +96 +42 +93 +215 +221 +334 + +> +34 +1 -0.57 +10 0.57 +11 -0.14 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.54 +17 -0.15 +18 0.09 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.16 +22 0.16 +29 0.37 +3 -0.73 +30 0.36 +31 0.15 +32 0.15 +33 0.37 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.64 +40 0.15 +5 -0.42 +6 -0.62 +7 0.06 +8 0.27 +9 0.44 + +> +9 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +1 5 donor +1 6 acceptor +6 11 12 13 14 15 17 rings +6 6 18 19 20 21 22 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000117800000001 + +> +44.7785 + +> +42.082 + +> +10087517 78 10159703486749778667 +10299344 5 18113340795059608033 +10693767 8 17388252348409937610 +11524674 6 17274821368199245487 +11646440 116 17060621092596601122 +11963148 33 18410004412813276974 +13167372 99 11600003258654502202 +13668630 136 18408888400183724758 +13673619 4 18411416228650257585 +13685833 64 17989768887001695016 +13690498 29 18040148514218834045 +14123256 34 18341897402306687857 +14251764 18 13110955431557545345 +14251764 30 18342174453583323032 +14344974 204 17915738872178504687 +14347424 109 12031790237269399686 +14556957 393 16298394517579911741 +14598715 104 11025798742497021358 +14729087 3 8718825379642740422 +14767858 380 17240203231212363272 +15003188 100 14923952266921904406 +15183329 4 16587740940830539770 +15348495 7 16415189135339524563 +15352257 5 18271810103194477102 +15461852 350 11169923787897289945 +15876981 60 17458631060468074805 +16079462 125 12324242771577161964 +17780758 139 17846781806815195993 +18927931 339 18410289221226837117 +20281389 69 9079117765111650989 +20621476 21 18201723972091012647 +21130935 74 13182729343522791396 +21150785 3 15574716915191702089 +21196832 93 16951422081503396339 +21315759 40 18041278769227302050 +21623969 137 17132117931351439094 +21774942 28 11458689609000301534 +220451 1 18040995090600533409 +2303208 19 18131346406055712768 +23081809 10 17095801023526270888 +23424782 7 18335139838772106552 +23522609 53 17970374562212821500 +2748736 6 9223230745421485331 +2767999 5 9223232944549904451 +312425 54 15769770277621736662 +351380 3 18334571356684120865 +3663271 9 13829838141246608548 +445580 167 17385731326337673788 +465052 167 18273216404699852476 +5104073 3 14548436081713925742 +54076057 127 17774160244827303648 +543368 44 8430325641187256055 +57307002 103 17774153660204608632 +636775 8 18272099279759251582 +8863177 126 18272082859228788587 +9995097 26 18131641076247740278 +999808 66 17988926660503949198 + +> +421.09 +23.86 +1.86 +1.39 +9.81 +0.26 +0.05 +13.64 +0.87 +-3.24 +0.04 +1.1 +0.23 +0.26 + +> +881.023 + +> +235.3 + +> +2 +5 +10 + +$$$$ +4189 + -OEChem-09031415193D + + 39 41 0 1 0 0 0 0 0999 V2000 + -2.6934 0.0757 -2.6928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7330 3.8524 0.5550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0397 2.7721 1.1594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2875 1.9490 0.2919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1607 -0.5234 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7125 -3.2719 0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0591 -5.2241 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1786 -0.9279 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5337 -2.0832 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0817 0.2743 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5777 0.4890 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7934 0.7806 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1726 0.8509 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9885 0.8755 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4597 -3.5386 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9922 -4.2995 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6166 1.8914 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9957 1.9616 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7177 2.4818 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8487 -4.7561 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2878 1.8976 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0183 0.1856 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6172 2.2297 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3475 0.5178 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6470 1.5398 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2004 -1.3444 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4001 -1.8021 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5793 -2.3889 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0547 1.3805 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5261 0.0965 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6088 0.4712 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9074 -2.8736 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8757 -4.3286 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1804 2.2986 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0619 2.4136 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7369 -5.3188 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8012 -0.6155 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8527 3.0265 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1397 -0.0289 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 16 2 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 21 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 37 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 38 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 39 1 0 0 0 0 +M END +> +4189 + +> +0.8 + +> +1 +31 +106 +56 +64 +109 +35 +88 +156 +33 +10 +134 +161 +42 +98 +126 +49 +154 +47 +16 +143 +74 +99 +55 +82 +50 +147 +149 +59 +108 +30 +102 +152 +66 +80 +84 +68 +20 +101 +58 +79 +70 +144 +73 +7 +43 +86 +69 +100 +131 +32 +71 +46 +11 +95 +107 +103 +22 +51 +83 +19 +28 +37 +97 +17 +75 +14 +87 +142 +157 +81 +91 +39 +65 +123 +139 +132 +129 +13 +3 +85 +26 +155 +89 +140 +57 +160 +27 +76 +90 +24 +77 +62 +124 +141 +38 +36 +150 +72 +119 +104 +34 +40 +18 +135 +158 +12 +116 +21 +78 +23 +127 +2 +137 +136 +44 +120 +5 +112 +153 +94 +8 +164 +9 +45 +121 +145 +48 +162 +151 +93 +165 +53 +67 +110 +138 +54 +92 +122 +159 +146 +118 +148 +4 +117 +6 +130 +128 +15 +63 +113 +60 +115 +25 +125 +111 +163 +61 +105 +29 +96 +41 +114 +133 +52 + +> +34 +1 -0.18 +10 -0.14 +11 0.42 +12 0.18 +13 -0.15 +14 -0.14 +15 -0.3 +16 0.04 +17 -0.15 +18 -0.15 +19 0.18 +2 -0.18 +20 0.08 +21 0.18 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.18 +3 -0.18 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.18 +5 -0.56 +6 0.05 +7 -0.57 +8 0.42 +9 0.26 + +> +6 + +> +5 +1 5 acceptor +3 6 7 16 cation +5 6 7 15 16 20 rings +6 10 12 13 17 18 19 rings +6 14 21 22 23 24 25 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000105D00000001 + +> +57.3483 + +> +25.373 + +> +10190108 129 18339092575090259667 +10940486 97 18116724100372458020 +1100329 8 18266180526672742250 +11036077 51 18410854408061829506 +11056379 131 18049456026123727988 +11552529 35 18048029968042843988 +12160290 23 17897161548972876187 +12173636 292 18410298033882673365 +12553582 1 17182239435055079382 +12633257 1 17767431306188849418 +12788726 201 18122609806804931514 +13004483 165 17760375786991288819 +13140716 1 18335708174234877882 +133893 2 17753585985278650511 +13681431 1 17613709324006536315 +13690498 29 17834135395807716542 +14955137 171 17403180297030121439 +15230672 131 18334586720726982238 +15664445 248 17480306664862055279 +15927050 60 18412267207442169958 +17913733 40 18194704604466237089 +17980427 23 16832902059855133537 +17980427 26 18196645198991014509 +18785283 64 17899709968102541051 +19784866 34 18339081488609147529 +20600515 1 17621346927326979539 +21033648 29 18412826893278722312 +21041028 32 17185034964937936213 +21120745 212 17398139495018685932 +23559900 14 17690272038353858688 +255183 313 18125463018658152851 +266924 1 18127953245148959749 +283562 15 18339358677931046903 +3380486 145 17048506939332167110 +5265222 85 18044404698023065334 +5385378 56 18122074104509086849 +59755656 520 18409444812532439285 +77188 2 17113258837038955387 +81228 2 17829618609860957803 +9981440 41 18409169887681665705 + +> +506.14 +9.06 +6.44 +1.51 +9.07 +11.37 +0.7 +-13.1 +0.54 +-1.94 +-2.3 +-1.07 +-0.17 +-0.42 + +> +1054.903 + +> +292.2 + +> +2 +5 +10 + +$$$$ +4167 + -OEChem-09031415193D + + 45 48 0 1 0 0 0 0 0999 V2000 + 2.5136 -1.0552 -1.6055 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2146 0.6988 -0.8378 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8406 0.5240 -0.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4194 0.9972 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2354 0.8744 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8402 1.1321 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5956 0.3276 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6888 0.4946 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6198 1.0971 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5330 -1.1836 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9793 0.9195 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1443 1.2400 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3296 -1.8831 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8912 0.3882 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3849 -1.9019 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3434 2.0645 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1999 -3.2744 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1397 1.0013 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5028 -3.2860 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5893 2.6640 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2894 -3.9718 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4868 2.1327 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9240 -0.5573 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3642 2.0894 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1774 0.7795 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1350 1.9600 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6200 0.4286 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7688 2.2283 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5646 0.8057 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3602 0.5513 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7877 -0.5983 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9872 0.8435 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6378 0.7423 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6302 2.1906 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1612 0.8778 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8730 0.9023 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1621 2.3359 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9863 -1.4285 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6502 2.5019 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8078 -3.8328 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8581 0.6049 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2050 -3.8286 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8556 3.5472 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2004 -5.0499 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4568 2.5990 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 14 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 18 2 0 0 0 0 + 15 19 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 42 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 45 1 0 0 0 0 +M END +> +4167 + +> +0.6 + +> +1 +8 +10 +4 +6 +2 +9 +3 +11 +7 +5 + +> +26 +1 -0.2 +10 -0.14 +11 -0.14 +12 0.27 +13 0.1 +14 0.1 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +6 0.27 +7 0.29 +9 0.27 + +> +3.6 + +> +5 +1 2 cation +6 1 7 10 11 13 14 rings +6 10 13 15 17 19 21 rings +6 11 14 16 18 20 22 rings +6 2 3 5 6 8 9 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000104700000001 + +> +59.2986 + +> +25.403 + +> +10165383 225 18118996691615965836 +105312 117 18262240031469494268 +10688039 33 17542229403049276323 +10871710 139 16673340390744084140 +10930396 42 17973978711023265234 +1100329 8 18411139091923059266 +11582403 64 17677871557142379201 +11725454 13 17967533484289830811 +121448 382 18196920270324285047 +12532896 13 18338230578446930878 +12553582 1 17546736945762443139 +12643181 29 18339932597874247892 +12730499 353 18408891711524401473 +12788726 201 17693917992999705606 +12969540 114 18335413603865880549 +13009979 54 16843042988361996963 +13034934 17 18188789339156260291 +13140716 1 18409736153133788730 +13533116 47 18268430123737533633 +13540713 4 17842008972952544348 +13583140 156 16154535635846239004 +13681431 1 17833260926843104154 +13911987 19 18335706086791413365 +15842332 3 17630889292523189809 +16945 1 18270404858566794346 +17138139 8 17555980871003691911 +1813 80 17268920078222648719 +18186145 218 18342744030761147704 +18915476 22 18335981952993690521 +204376 136 18408605893829625201 +20567600 347 18261664918031533759 +20645477 70 18193546784446644799 +21033648 29 18335409205783069476 +21285901 2 17766295536083767591 +21452121 199 17687738338124811154 +22182313 1 18265637517782795986 +2255824 54 18199748042342796039 +22907989 373 17762345012469324476 +23419403 2 17196065583151796814 +23559900 14 16806168722645872131 +23598291 2 17702670921642559449 +238 59 18339642235444552695 +25 1 18272378572396761592 +25222932 49 14930755108429372121 +2748010 2 18194709126850657438 +3060560 45 18409442566491396764 +3380486 145 16542130217908848930 +4340502 62 18410862074942222145 +4409770 3 17907569582044952694 +469060 322 17896319306645974479 +474 4 18272089421986776792 +495365 180 18116136789084529533 +633830 44 18130240275994278833 +6442390 28 18338244872061331099 +6669772 16 18410573977337515942 +70251023 43 18052533267054093911 +7471813 234 17837484159437181039 +81228 2 17758395562375659130 +84936 182 18269556044122317264 +9862522 239 18191312769507379155 + +> +451.62 +8.42 +3.89 +1.5 +6.25 +4.58 +-0.2 +-8.43 +-2.19 +-2.48 +0.65 +1.03 +-0.15 +1.42 + +> +962.975 + +> +251 + +> +2 +5 +10 + +$$$$ +4135 + -OEChem-09031415193D + + 75 76 0 0 0 0 0 0 0999 V2000 + 1.5972 -2.1957 -0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7216 -2.2664 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0526 -1.1148 -1.0112 N 0 3 0 0 0 0 0 0 0 0 0 0 + -5.3785 0.8777 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1945 1.1864 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3736 1.7776 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1027 0.0235 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6862 0.0626 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4068 1.8399 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9037 0.3803 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3979 0.3190 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1459 2.3836 -2.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5865 -0.9755 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8926 0.6659 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6730 0.2150 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2434 -1.3359 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7315 -1.5402 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3665 -2.1729 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7391 -0.1077 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0055 -2.3135 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 -2.1096 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8379 -1.4956 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4956 1.3155 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4072 0.5660 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0084 -3.4313 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4868 -3.2371 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3704 2.1301 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4576 1.5109 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2052 3.1531 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2923 2.5340 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1661 3.3550 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5819 2.5313 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3062 2.3620 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7645 -0.7228 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5586 0.7148 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7990 -0.4161 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3321 2.4288 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3590 1.2850 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5790 2.5573 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7440 0.1542 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0261 0.9423 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9366 -0.5877 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3479 0.7953 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4048 0.1523 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3617 -0.6725 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2978 3.0414 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0609 2.9839 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0394 2.0487 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1349 -0.6184 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3723 -0.2469 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8065 1.7438 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7392 0.0402 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2104 0.4805 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1872 -1.8647 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8130 -1.4160 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5316 -2.6003 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3393 -0.9439 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1691 -3.1737 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7613 -1.9610 -2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4309 -2.1020 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4091 -2.6507 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1807 -3.0862 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1827 -3.1890 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5020 1.6535 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1457 0.3516 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1793 0.2228 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4437 -3.7497 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2039 -4.1945 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9118 -2.8980 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9600 -4.1814 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6180 1.9903 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3481 0.8911 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3291 3.7936 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0422 2.6936 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0381 4.1523 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 14 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 11 44 1 0 0 0 0 + 11 45 1 0 0 0 0 + 12 46 1 0 0 0 0 + 12 47 1 0 0 0 0 + 12 48 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 49 1 0 0 0 0 + 13 50 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 51 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 52 1 0 0 0 0 + 15 53 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 54 1 0 0 0 0 + 17 55 1 0 0 0 0 + 17 56 1 0 0 0 0 + 17 57 1 0 0 0 0 + 18 58 1 0 0 0 0 + 18 59 1 0 0 0 0 + 18 60 1 0 0 0 0 + 19 22 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 61 1 0 0 0 0 + 20 62 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 63 1 0 0 0 0 + 23 27 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 64 1 0 0 0 0 + 24 65 1 0 0 0 0 + 24 66 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 67 1 0 0 0 0 + 25 68 1 0 0 0 0 + 26 69 1 0 0 0 0 + 26 70 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 71 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 72 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 73 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 74 1 0 0 0 0 + 31 75 1 0 0 0 0 +M CHG 1 3 1 +M END +> +4135 + +> +1.2 + +> +1 +193 +14 +33 +356 +80 +285 +388 +149 +198 +192 +164 +355 +389 +9 +6 +133 +402 +249 +323 +225 +318 +299 +83 +130 +163 +94 +217 +84 +218 +188 +143 +382 +115 +254 +385 +100 +224 +282 +312 +181 +297 +186 +69 +48 +124 +270 +322 +226 +202 +371 +387 +58 +157 +376 +331 +221 +243 +97 +327 +275 +17 +95 +77 +315 +205 +28 +337 +125 +394 +310 +67 +114 +175 +359 +341 +334 +99 +361 +38 +68 +256 +151 +207 +351 +185 +288 +363 +139 +183 +329 +326 +398 +400 +291 +127 +246 +184 +333 +57 +373 +386 +264 +395 +189 +290 +345 +141 +283 +272 +105 +26 +145 +273 +369 +214 +223 +146 +25 +343 +237 +21 +384 +191 +253 +70 +366 +269 +172 +87 +194 +314 +187 +128 +200 +340 +319 +281 +375 +267 +152 +325 +380 +383 +294 +178 +358 +324 +336 +129 +171 +59 +101 +348 +266 +365 +76 +271 +255 +12 +239 +121 +263 +62 +350 +174 +89 +320 +278 +300 +54 +211 +244 +401 +112 +242 +353 +349 +248 +53 +287 +229 +309 +134 +46 +219 +308 +259 +110 +332 +113 +286 +86 +15 +372 +276 +24 +397 +305 +306 +173 +352 +13 +258 +170 +357 +347 +212 +367 +153 +209 +216 +328 +344 +30 +321 +160 +11 +203 +92 +190 +303 +307 +396 +335 +317 +236 +182 +50 +231 +126 +161 +403 +167 +235 +61 +122 +31 +136 +338 +71 +104 +79 +36 +159 +74 +3 +41 +140 +284 +232 +108 +257 +245 +302 +91 +390 +34 +368 +391 +370 +176 +155 +166 +52 +279 +222 +404 +66 +210 +354 +82 +392 +201 +292 +213 +311 +168 +98 +204 +304 +73 +137 +197 +230 +241 +227 +234 +40 +274 +102 +117 +228 +208 +330 +289 +4 +150 +7 +316 +119 +301 +42 +35 +116 +106 +138 +247 +90 +169 +374 +10 +362 +5 +342 +63 +142 +238 +51 +399 +75 +346 +381 +123 +252 +44 +179 +135 +56 +295 +215 +147 +313 +154 +16 +43 +64 +268 +18 +144 +280 +81 +85 +293 +27 +37 +378 +199 +148 +265 +78 +360 +132 +296 +109 +19 +339 +118 +377 +65 +277 +262 +23 +32 +240 +195 +206 +233 +47 +111 +8 +72 +260 +251 +39 +55 +103 +96 +379 +180 +20 +196 +131 +298 +364 +261 +177 +29 +93 +162 +220 +158 +107 +2 +165 +88 +49 +22 +60 +156 +250 +120 +393 +45 + +> +32 +1 -0.56 +13 0.5 +14 -0.15 +15 0.65 +16 -0.15 +17 0.5 +18 0.5 +19 -0.14 +2 -0.36 +20 0.28 +21 -0.15 +22 0.08 +23 -0.14 +24 0.14 +25 0.28 +26 0.28 +27 -0.15 +28 -0.15 +29 -0.15 +3 -1.01 +30 -0.15 +31 -0.15 +4 0.14 +51 0.15 +54 0.15 +63 0.15 +7 -0.14 +71 0.15 +72 0.15 +73 0.15 +74 0.15 +75 0.15 + +> +12 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 cation +3 4 8 9 hydrophobe +4 5 10 11 12 hydrophobe +6 23 27 28 29 30 31 rings +6 7 14 16 19 21 22 rings + +> +31 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000102700000001 + +> +127.3838 + +> +35.525 + +> +12422481 6 17458623432352188670 +13878862 14 18411130330357866278 +13947947 63 15864334823182842789 +14556957 393 16629980836032397290 +14904385 31 18113614625369865036 +15082195 135 18342447115234927439 +15183329 4 18410582794277725000 +15530120 55 16916777504951574244 +15799311 1 13686031881367592046 +16067689 134 17696781877145739320 +16989378 47 14836111195740477385 +1768 210 18341323474812367045 +18470217 77 17532385351387125307 +20715895 44 18343026610224695634 +21033648 29 17821730528701436566 +21859007 373 17968085392225491732 +23559900 14 18413116069315637888 +23569914 2 17900783232827242140 +2748736 6 18412541011706769880 +2838139 119 18340207384247279679 +3459 39 17530679913819688422 +4015057 19 18202566189297087464 +4173938 306 18127948975941528760 +4371632 12 17201344424528920624 +437795 171 17834950146430206808 +4403749 210 17625250198512884696 +44249763 50 18261951942143102551 +4918590 3 17060049384793893571 +50009960 94 10806552663014006188 +58902169 19 17346039952954560398 +6371009 1 18342454786657727250 +7918774 8 11095880492643607567 + +> +621.25 +20.95 +4.04 +2.28 +6.49 +0.67 +1.43 +-12.99 +4.14 +5.19 +-0.6 +-3.22 +-0.94 +4.34 + +> +1267.388 + +> +363.9 + +> +2 +5 +10 + +$$$$ +4106 + -OEChem-09031415193D + + 48 51 0 1 0 0 0 0 0999 V2000 + -0.1399 0.9853 1.8756 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8171 -2.2773 -0.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3153 -0.9799 -0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5592 -2.7899 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1039 -0.4808 -0.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4695 -0.8753 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1354 -2.3677 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7400 -1.4021 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4061 -2.8932 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2929 0.9217 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1340 -0.5561 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4803 2.1713 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2271 0.0937 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7708 -3.2905 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2482 -1.2752 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4125 2.2968 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7289 3.3422 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4102 0.0026 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4223 -1.3549 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6112 3.5652 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5032 -0.7156 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9156 4.5881 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8577 4.6993 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1772 -1.4075 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0789 -1.1319 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2957 -1.4172 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6991 0.1661 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3294 -2.4532 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8756 -3.0204 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5636 -1.3487 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0048 -0.7531 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5855 -2.3378 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2428 -3.9430 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0602 0.9054 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6345 1.1196 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6468 -4.3402 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6191 -3.2530 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0312 -2.7153 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1853 -1.7805 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7773 3.2828 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4945 0.4888 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5743 3.6883 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4069 -0.7663 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1052 5.4633 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0037 5.6628 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0868 -1.8241 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3363 -0.3425 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3584 -1.5321 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 39 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 41 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 +M END +> +4106 + +> +0.6 + +> +1 +3 +11 +7 +5 +4 +8 +6 +10 +2 +9 + +> +31 +1 -0.2 +10 0.14 +11 -0.14 +12 -0.14 +13 0.1 +14 0.27 +15 -0.15 +16 0.1 +17 -0.15 +18 -0.15 +19 0.1 +2 -0.33 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.23 +3 -0.81 +39 0.15 +4 -0.81 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +5 0.41 +6 0.27 +7 0.27 +8 0.27 +9 0.27 + +> +3.8 + +> +7 +1 24 hydrophobe +1 3 cation +1 4 cation +6 11 13 15 18 19 21 rings +6 12 16 17 20 22 23 rings +6 3 4 6 7 8 9 rings +7 1 5 10 11 12 13 16 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000100A00000001 + +> +78.3263 + +> +35.536 + +> +10165383 225 17621046356757008560 +10764073 3 16986056508667597955 +107951 10 17695062198014518076 +11582403 64 15290124582187384285 +12160290 23 17978761576784202940 +12549972 3 17628047037770260866 +12714826 92 18130227052164585886 +12788726 201 18261389984126647306 +13140716 1 18337660971272893921 +133893 2 17403705222904660327 +13540713 4 17773863222227035610 +13681431 1 18193559097437367592 +13955234 65 17761222407087617523 +14022347 108 18263906826445820363 +14251757 5 18336266725998928191 +14713325 29 18197222451634047326 +14955137 171 17979074121865679408 +15463212 79 17901665969418710536 +15664445 248 18123481741596388300 +15842332 3 17533214164264285418 +17980427 26 12926472790754200892 +1813 80 18338517555123955322 +18785283 64 17614554165648528137 +20600515 1 18043783503232275756 +20739085 24 18128550425280028075 +21120745 212 18266485185787581836 +22182313 1 17559937863281279362 +22849341 161 18266200463958078771 +22907989 373 18339642227065413940 +23419403 2 17487022705312032865 +23557571 272 18338498795313117128 +283562 15 18334859381544746722 +3380486 145 17841395367352766678 +35225 105 18048316648118926569 +3729539 64 17613735025566168076 +3759504 43 17836649621964564312 +4409770 3 18192990418398486981 +44802255 64 16102558152358291687 +458136 41 17114383637260434741 +59554788 281 17259011296807646896 +59755656 520 17693377741995500900 +621550 5 18131358522464390538 +6442390 28 17835241143063900233 +6786 2 17474685952745753529 +7364860 26 17831857224283046383 +77188 2 18339082704137107151 +81228 2 18339073783405656777 +84936 31 17620741121667249529 +9981440 41 17051837016977608778 + +> +491.65 +7.16 +5.85 +1.77 +9.5 +4.09 +0.16 +-7.91 +-1.73 +-9.3 +0.16 +0.92 +0.7 +0.9 + +> +1025.695 + +> +279.9 + +> +2 +5 +10 + +$$$$ +4055 + -OEChem-09031415193D + + 21 22 0 0 0 0 0 0 0999 V2000 + 1.3588 2.3003 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0774 -2.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3588 0.6927 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7008 -0.6604 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1003 0.0500 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0574 1.1120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3489 -1.6942 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7554 -1.2427 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3662 1.6652 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0471 -1.0435 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5295 0.4998 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7075 1.2804 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0473 -0.0711 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5103 -2.0229 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1280 2.7254 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3361 -2.0911 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2260 -0.3454 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7397 1.1035 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7416 1.1028 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4881 2.0358 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0921 -0.3678 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 7 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 21 1 0 0 0 0 +M END +> +4055 + +> +0.4 + +> +1 + +> +18 +1 -0.57 +10 -0.15 +11 0.14 +12 -0.15 +13 -0.15 +14 0.15 +15 0.15 +16 0.15 +2 -0.57 +20 0.15 +21 0.15 +3 0.09 +4 0.09 +5 -0.12 +6 0.47 +7 0.47 +8 -0.14 +9 -0.15 + +> +0 + +> +4 +1 1 acceptor +1 2 acceptor +6 3 4 5 6 7 8 rings +6 3 4 9 10 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000FD700000001 + +> +32.2437 + +> +20.319 + +> +10967382 1 18410575063219923431 +11132069 177 18410849932832423016 +11206711 2 18409729577485747285 +11471102 20 18338513037329783517 +12423570 1 16548029609003459671 +12524768 44 17979920406426966623 +13140716 1 17978229683818589178 +13380535 76 18336262362491620139 +14325111 11 18410856533949282464 +14614273 12 18188484658123245453 +15775835 57 18411706465043305677 +16945 1 18410575114764825223 +193761 8 17689999354832292004 +20201158 50 18409164381475283329 +20645476 183 17823154452563603254 +21501502 16 18266173929454515955 +2334 1 18122625221631856741 +23402655 69 18268977706097640181 +23463225 33 18262795151755394594 +23552423 10 18265054630833396471 +23559900 14 18343029921992809236 +241688 4 16753813058232871834 +2748010 2 18338799992299674502 +2897 32 18410293583985240269 +5084963 1 18131071566724093321 +528886 8 18410849954017037745 +53812653 166 18342452634436103944 +54173680 148 18120938570916564034 +63268167 104 18339926995933939025 +66348 1 18410011082532347377 +7364860 26 18054225432112522262 + +> +255.8 +4.29 +2.38 +0.6 +0.38 +0.7 +0 +-1.07 +0 +0.19 +0 +-0.01 +0 +0 + +> +561.316 + +> +137.9 + +> +2 +5 +10 + +$$$$ +4046 + -OEChem-09031415193D + + 42 44 0 1 0 0 0 0 0999 V2000 + -0.0541 3.9101 0.3361 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0185 3.5624 0.8721 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3961 3.4129 -1.2061 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7880 -1.9670 -0.7526 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8730 -0.2518 -1.7142 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4743 -0.1325 0.3721 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6806 0.4453 2.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3651 -1.2131 0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7458 0.7981 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0599 -0.7530 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2082 0.5442 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1260 -0.5397 1.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2016 0.3722 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5227 -0.1879 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3017 -1.4508 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7485 -0.1035 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2690 -1.0248 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5335 1.2534 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5232 -0.5218 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7264 1.6505 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0717 -2.4088 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5448 -1.4340 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1109 -3.2984 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3489 -2.8100 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0150 3.1041 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8963 -0.9561 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6362 -1.5308 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2610 0.8418 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5480 1.3716 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0659 -1.4405 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7827 -0.3118 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3702 1.3323 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0268 0.5711 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1853 -0.4096 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7639 -0.5039 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2579 -1.7872 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9318 -2.2648 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3065 1.9896 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4527 0.0530 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8794 -2.8432 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9537 -4.3674 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1494 -3.5173 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 19 2 0 0 0 0 + 17 21 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 26 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 +M END +> +4046 + +> +0.8 + +> +2 +7 +8 +10 +11 +5 +4 +6 +9 +3 +1 + +> +28 +1 -0.34 +10 0.27 +12 0.42 +15 0.27 +16 -0.14 +18 -0.15 +19 0.31 +2 -0.34 +20 0.17 +21 -0.15 +22 -0.14 +23 -0.15 +24 -0.15 +25 1.16 +26 1.16 +3 -0.34 +35 0.36 +38 0.15 +39 0.4 +4 -0.34 +40 0.15 +41 0.15 +42 0.15 +5 -0.34 +6 -0.34 +7 -0.68 +8 -0.9 +9 -0.62 + +> +5.2 + +> +8 +1 7 acceptor +1 7 donor +1 8 cation +1 8 donor +1 9 acceptor +6 17 19 21 22 23 24 rings +6 8 10 11 13 14 15 rings +6 9 16 17 18 19 20 rings + +> +26 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FCE00000002 + +> +49.7742 + +> +40.63 + +> +10165383 225 17470480741940640673 +10693767 8 18201431458948703086 +10930396 42 18119215529675862304 +11045515 52 18263363603456453069 +11115154 58 17916849242015931629 +12035758 1 18265037202109434472 +12236239 1 17704355459698562755 +12553582 1 18338245855434664994 +12730499 353 18261955275654655955 +12788726 201 17760078523830466025 +13140716 1 18194135237478273458 +13149001 5 18265909123045914710 +13911987 19 18261409853072561806 +13944108 23 16313552127937683941 +14537116 161 17398902204924912517 +14790565 3 18121818038738416048 +15210252 30 17895476912581252804 +17357779 13 18337947904963426060 +17492 54 18263376909560398902 +1813 80 17988934339931796517 +200 152 18130785646978828043 +20645477 70 18337102492744353187 +20771845 165 18044653341637782132 +221357 26 18335691716521073421 +221490 88 18265053716248520835 +22182313 1 17972325289450789979 +22393880 68 18261381287403513063 +23402539 116 18270689649553851498 +23559900 14 18339348765088213299 +23566358 2 17981612880970908439 +238 59 18334571395391794887 +24771293 8 18201434818250905736 +266924 87 18119814608266669390 +2748010 2 17975711793659030802 +283562 15 18266182730196031082 +3060560 45 18410565219192194150 +350125 39 17903937886453379298 +46194498 28 18114457968067613943 +532947 4 18340203119608492528 +6287921 2 17971469852509088109 +6443956 14 18410853273995602577 +6669772 16 18125157392705478172 +70251023 43 17906733605305397307 +7164475 11 17977943480288918886 +7471813 234 17989203759246900697 +81228 2 17902232208948212040 + +> +475.59 +9.07 +3.86 +1.34 +7.04 +3.23 +0.12 +-4.2 +4.43 +-3.4 +-0.37 +0.94 +0.18 +0.41 + +> +1038.264 + +> +259.4 + +> +2 +5 +10 + +$$$$ +4034 + -OEChem-09031415193D + + 55 58 0 1 0 0 0 0 0999 V2000 + -6.5085 3.3198 -0.2186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6116 0.1454 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0638 1.2361 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5584 -0.6699 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3538 1.5613 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8055 -0.1800 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8936 2.0519 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8002 -0.3218 0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2516 1.7028 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9932 0.6020 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1426 -1.7672 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4815 0.9279 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1854 1.6419 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8481 0.3718 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7695 -2.5394 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8165 -2.2627 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7271 0.6678 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3531 0.4855 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2797 2.4880 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9424 1.2180 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0836 -3.8644 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1307 -3.5878 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8672 -0.0493 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1582 2.2762 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7644 -4.3886 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4931 -0.2318 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7502 -0.4991 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1429 -0.3346 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4456 -1.7279 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7491 -0.6264 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2244 1.7349 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1589 2.2055 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6724 -0.3403 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6323 -0.8230 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0747 3.0966 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7097 2.0322 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 -0.3111 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4422 2.7573 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0944 1.6455 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5188 1.8109 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7062 -0.4217 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0235 -2.1397 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3499 -1.6607 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0516 1.0251 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1649 0.6880 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4371 3.3066 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6160 1.0445 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5777 -4.4878 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8884 -3.9943 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0106 -5.4197 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1804 -0.5822 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6410 -1.0604 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6144 -1.2412 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2141 -0.4761 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8190 0.4978 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 29 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 19 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 41 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 22 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 23 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 46 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 28 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 51 1 0 0 0 0 + 27 52 1 0 0 0 0 + 28 53 1 0 0 0 0 + 28 54 1 0 0 0 0 + 28 55 1 0 0 0 0 +M END +> +4034 + +> +0.8 + +> +1 +57 +63 +39 +88 +73 +83 +37 +61 +26 +21 +38 +91 +79 +74 +89 +62 +59 +76 +35 +84 +40 +66 +90 +60 +13 +77 +86 +30 +52 +14 +58 +42 +22 +82 +49 +64 +47 +25 +53 +43 +33 +36 +12 +80 +48 +24 +46 +32 +27 +81 +51 +17 +45 +56 +68 +54 +18 +29 +44 +50 +15 +75 +31 +55 +67 +28 +9 +23 +78 +87 +16 +65 +34 +20 +85 +11 +19 +8 +10 +41 +7 +69 +71 +2 +72 +70 +6 +5 +4 +3 + +> +41 +1 -0.18 +10 -0.14 +11 -0.14 +12 -0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.14 +24 0.18 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.14 +3 -0.81 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 +51 0.15 +52 0.15 +6 0.27 +7 0.27 +8 0.56 +9 0.41 + +> +6.2 + +> +6 +1 2 cation +1 3 cation +6 10 13 14 19 20 24 rings +6 11 15 16 21 22 25 rings +6 12 17 18 23 26 27 rings +6 2 3 4 5 6 7 rings + +> +28 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FC200000001 + +> +89.7992 + +> +30.451 + +> +10050765 1 18193560184128137572 +10319688 77 16981502649359901815 +10622 236 18118116103209310190 +11405975 8 18337954592665433736 +11545043 162 18130229358672436506 +11796584 16 18411422817604232676 +11809386 21 18261671596553068762 +11991303 11 18260830402018007655 +12107183 9 18260544485908241992 +12293681 160 17845652539448661529 +12616971 3 17240757381421217506 +12643181 29 18411989027512061934 +13073987 5 18189335848222759392 +13540713 5 18042975452760274180 +13583140 156 17131549548443735782 +14118638 360 18044379563705819004 +14347332 77 18193841671989561703 +14844126 61 18269833275803429211 +14856354 85 16081386136651830409 +15131766 46 15866066691425007764 +15183329 4 18186801357587750108 +15250474 111 18187357779539112594 +15301273 46 13118285841647756209 +15439362 3 18123755245197667325 +15484559 13 14936553468887108374 +15537594 2 17748545927404047000 +15799311 1 16732986436062075050 +15927050 60 18411137996606308391 +17492 89 18122348153423538670 +17844677 252 18267309909908117084 +19489759 90 17775004561607792776 +20554085 129 18057589998276571361 +21033648 29 17632571669841215602 +21315763 178 17894908547507059304 +21424621 283 18058176020704960777 +21703447 108 17908417309810138920 +22182313 1 17844836786934097238 +23522609 53 17604733126432536564 +23559900 14 18272374209021725448 +3383291 50 18272087232123213439 +3610482 184 17749970941364786108 +4015057 19 16773507849944095609 +4017518 198 18129947776169180398 +4058900 60 18193002513385556489 +4073 2 18342457071796463106 +4403749 210 17917138529447716582 +44062 13 18337111266998645998 +4409770 3 18339082696481446723 +497634 4 16515971496322989555 +504843 32 18259703372862170651 +5080951 261 18193529320914544398 +5085150 59 18201432584330133791 +5104073 3 18337107981892360744 +559249 180 18408322189659204390 +58260988 114 17095817623796248011 +59755656 520 18408601444813141173 +6669772 16 18198912414070234791 +6691757 9 18272093777215107361 +6712543 237 18194651867143422434 +70251023 43 17761214714758713051 +7226269 152 18272091560854357048 +9981440 41 17989209226856423711 + +> +568.13 +16.53 +4.35 +1.48 +21.53 +4.88 +-0.45 +-8.22 +-1.37 +-10.04 +0.28 +1.81 +0.26 +-0.76 + +> +1220.307 + +> +313.7 + +> +2 +5 +10 + +$$$$ +4011 + -OEChem-09031415193D + + 44 47 0 0 0 0 0 0 0999 V2000 + 5.1037 -0.5222 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1332 -0.4514 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0432 0.7465 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1203 -0.4287 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1612 0.2767 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0078 1.0251 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1804 -1.1504 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4020 -1.1494 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1625 1.6570 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3403 -0.4996 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6532 -0.4777 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8889 1.7469 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3181 -2.2938 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4417 2.9869 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6125 -0.9880 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9148 -1.1591 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6064 3.0853 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5992 -2.7838 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 3.7000 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7362 -2.1371 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3133 -1.1834 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9540 1.2472 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1692 -1.4477 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9703 0.1242 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8749 1.1296 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7166 -0.4191 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4362 -1.1453 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4016 -2.2033 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6824 -0.6082 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7324 0.5942 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7482 1.3008 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4574 -2.8138 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3366 3.4671 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4970 -0.4893 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9315 -1.0957 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8950 -2.2205 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2799 3.6513 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7153 -3.6770 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7513 4.7397 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7226 -2.5343 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1263 0.4597 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4039 -1.1304 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1889 -0.6913 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3384 -2.2328 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 21 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 +M END +> +4011 + +> +0.6 + +> +1 +4 +3 +7 +8 +5 +2 +6 + +> +26 +1 -0.9 +10 -0.14 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.27 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.29 +20 -0.15 +21 0.27 +3 0.29 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +37 0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.36 +6 -0.14 +7 -0.14 +9 -0.14 + +> +4.4 + +> +5 +1 1 cation +1 1 donor +6 6 9 12 14 17 19 rings +6 7 10 13 15 18 20 rings +8 2 3 4 5 6 7 9 10 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FAB00000001 + +> +76.4633 + +> +25.393 + +> +10906281 52 18129954355921771109 +1100329 8 18339085895525389257 +11036077 51 17905605506464391930 +11315181 36 18186802444973961998 +11578080 2 17823120393325363869 +11680986 33 17975974577344406803 +12293681 160 17980457002461663893 +12596602 18 17968360296751176274 +12788726 201 18267856181870538729 +12969540 37 17614283694405163330 +13027679 85 18409164433041277709 +13134695 92 18196657508741531815 +13140716 1 18341338850568927273 +13631057 29 18114181960732736874 +14142880 1 17824546274906438516 +14787075 74 18124303909958552061 +14790565 3 17979641134653363457 +14817 1 13757227596208318749 +14863182 85 16098833547775641595 +16945 1 18115320994237574823 +17804303 29 18261677085842922347 +17980427 23 17417831555583714241 +1813 80 17774455970051224028 +18927931 339 18201718410857476710 +20510252 161 18335983051930604274 +20600515 1 18263100897450019887 +21041028 32 18343587373101025881 +21339142 36 18410569595737384614 +21524375 3 17192622716119391504 +2297311 6 18340499906528780830 +23175994 123 18341613741170589478 +23419403 2 18191288580546558037 +23557571 272 18341339890436134158 +23558518 356 18051704239333980094 +23559900 14 18187639271315338476 +2748010 2 18193815249587880197 +3759504 43 18047471127809096668 +497634 4 18113909226188125078 +531348 171 17629756782968114718 +59755656 520 17972603182493230278 +7364860 26 17906742753764325779 +81228 2 18054255166276224201 +9981440 41 17771332077271043254 + +> +427.19 +7.2 +3.73 +1.42 +14.74 +3.22 +-0.67 +-6.71 +0.51 +-2.01 +2.01 +-0.62 +0.13 +1.05 + +> +939.544 + +> +225.9 + +> +2 +5 +10 + +$$$$ +3955 + -OEChem-09031415193D + + 67 70 0 0 0 0 0 0 0999 V2000 + 9.4863 1.4097 0.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8280 -1.9095 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4042 -0.4860 -2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9732 -0.2168 -0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8834 1.1154 -2.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7970 -0.5999 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3233 -0.7055 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7724 0.2462 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8498 -1.1110 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3258 -0.2194 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4283 -0.5939 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3407 0.4149 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8894 0.1390 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2383 -0.0916 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0626 -1.3098 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7366 1.1434 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4414 0.2222 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2476 -0.7761 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5401 1.0560 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3002 -1.4047 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0814 0.9354 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9596 -2.3450 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0758 2.1626 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5617 -0.3120 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8543 1.5202 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8651 0.8361 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4531 -2.6878 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8392 1.8340 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1127 -3.6282 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8335 3.0611 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3049 2.4232 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9411 0.7806 -4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3594 -3.7996 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2152 2.8968 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4721 0.2584 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9130 -1.4502 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9911 0.2027 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8253 1.2980 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5861 -1.0649 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7185 -2.1547 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1699 -1.2063 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7403 0.5008 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6725 -0.6001 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5597 -1.6087 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0671 1.4173 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1119 0.3785 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9559 -2.3235 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0369 -1.6792 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7955 1.6203 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3349 -0.5724 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5850 0.1129 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7377 -2.2473 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0109 2.3439 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3397 -0.8565 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0771 2.4154 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6342 -2.8224 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9149 1.7053 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0317 -4.4945 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3486 3.8894 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 2.7541 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7391 3.1560 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2251 2.3793 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9481 0.9158 -4.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2544 -0.2563 -4.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6569 1.4467 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4741 -4.7989 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8051 3.5963 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 47 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 37 1 0 0 0 0 + 8 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 43 1 0 0 0 0 + 11 44 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 45 1 0 0 0 0 + 12 46 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 23 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 25 2 0 0 0 0 + 19 49 1 0 0 0 0 + 20 27 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 28 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 29 2 0 0 0 0 + 22 52 1 0 0 0 0 + 23 30 2 0 0 0 0 + 23 53 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 54 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 55 1 0 0 0 0 + 27 33 2 0 0 0 0 + 27 56 1 0 0 0 0 + 28 34 2 0 0 0 0 + 28 57 1 0 0 0 0 + 29 33 1 0 0 0 0 + 29 58 1 0 0 0 0 + 30 34 1 0 0 0 0 + 30 59 1 0 0 0 0 + 31 60 1 0 0 0 0 + 31 61 1 0 0 0 0 + 31 62 1 0 0 0 0 + 32 63 1 0 0 0 0 + 32 64 1 0 0 0 0 + 32 65 1 0 0 0 0 + 33 66 1 0 0 0 0 + 34 67 1 0 0 0 0 +M END +> +3955 + +> +1 + +> +1 +30 +36 +12 +13 +26 +32 +17 +39 +37 +24 +31 +21 +33 +16 +28 +15 +7 +27 +19 +18 +29 +14 +42 +43 +25 +11 +10 +22 +8 +40 +4 +35 +6 +2 +41 +5 +38 +23 +34 +3 +20 +9 + +> +46 +1 -0.18 +10 0.27 +11 0.27 +13 0.35 +14 -0.14 +15 -0.14 +16 -0.14 +17 0.57 +18 -0.15 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.18 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +31 0.3 +32 0.3 +33 -0.15 +34 -0.15 +4 -0.81 +47 0.4 +48 0.15 +49 0.15 +5 -0.66 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.42 +66 0.15 +67 0.15 +9 0.27 + +> +9.2 + +> +8 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +6 14 18 19 24 25 26 rings +6 15 20 22 27 29 33 rings +6 16 21 23 28 30 34 rings +6 4 6 7 8 9 10 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000F7300000001 + +> +133.0937 + +> +40.597 + +> +10290309 65 17896877655956016738 +10816530 145 18259990370460293113 +10930396 42 17603585240466675105 +11135926 11 18337384942942988202 +11315181 36 18410570721097781575 +11434127 23 18272369814906152598 +12082328 90 18060699498990835172 +12895837 130 17632577136839308377 +13631057 29 18189049961708715162 +14068700 675 18192155017680674623 +14856354 85 18341905116062650933 +15021287 119 16225768540945789494 +15183329 4 14476965588979636540 +15361156 5 17917990581470308888 +15513586 35 17753341055994084876 +1577012 14 17775279449074848828 +16114785 44 18202009794397332307 +17780758 139 18408609188195947163 +17980427 26 17766842724408578047 +20771845 165 16557923194924590101 +21033648 144 18335695018871018886 +21033648 29 18127717958208287187 +21756936 100 18272653416059843129 +21927370 108 17459199645655925827 +23523787 8 14331700178445440293 +32027 91 17753596954952991106 +3383291 50 18337685191348545795 +4073 2 18341620313230480554 +44802255 64 17531515526120942591 +4616759 239 18412259562763679450 +469060 322 17095533911421020507 +4938544 92 18341058470639825323 +5080951 261 18187075191569695163 +5104073 3 18334574625529403730 +5364581 5 18269560605683664424 +59755656 520 18339645534116547275 +7288768 16 18268999691924094387 +9953998 17 18260550039274270096 + +> +679.87 +20.41 +3.39 +2.58 +54.86 +1.39 +2.47 +-9.01 +-5.88 +-6.77 +-2.05 +-4.82 +-0.9 +0.61 + +> +1453.663 + +> +377 + +> +2 +5 +10 + +$$$$ +3948 + -OEChem-09031415193D + + 44 46 0 1 0 0 0 0 0999 V2000 + 0.9191 -1.9713 -0.3670 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9091 2.5345 0.6021 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1086 2.3970 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4466 1.6255 -0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9878 -0.4817 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7743 -0.0474 0.1009 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5823 -0.5238 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9086 -1.4292 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0426 0.3687 -0.7815 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7200 0.9974 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3006 -1.0404 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6334 -1.5957 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4107 0.2667 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0728 1.4527 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4624 -0.7323 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9157 -0.4508 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0052 1.5724 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3005 0.8848 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3502 1.8859 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5192 -2.8120 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7419 1.2499 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2421 -1.0624 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7186 0.1654 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4249 -3.6209 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1677 0.3669 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8707 -0.2102 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9261 1.6733 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3124 1.5833 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6107 -1.8784 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 -0.5663 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0630 -2.2557 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4786 -2.2085 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7585 0.0107 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0121 1.0105 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7049 2.1187 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2957 2.0653 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6478 2.9114 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3023 -3.2817 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6374 -2.9107 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9108 -1.8946 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6485 -3.2310 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3719 -3.6070 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1826 -4.6637 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4118 1.7993 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 25 1 0 0 0 0 + 4 44 1 0 0 0 0 + 5 25 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 24 43 1 0 0 0 0 +M END +> +3948 + +> +0.8 + +> +2 +5 +6 +1 +4 +3 + +> +27 +1 -0.19 +10 0.37 +11 0.37 +12 0.27 +13 0.1 +15 0.19 +16 0.1 +17 0.19 +18 0.09 +19 -0.15 +2 -0.19 +20 0.37 +21 0.47 +22 -0.05 +23 0.03 +25 0.71 +3 -0.57 +33 0.36 +37 0.15 +4 -0.65 +40 0.15 +44 0.5 +5 -0.57 +6 -0.84 +7 -0.9 +8 -0.57 +9 0.27 + +> +4.2 + +> +12 +1 23 anion +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 cation +1 7 donor +1 8 cation +3 4 5 25 anion +6 13 15 16 17 18 19 rings +6 6 7 9 10 11 12 rings +6 8 16 18 21 22 23 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000F6C00000002 + +> +76.6434 + +> +61.319 + +> +10366900 7 17275388698702491706 +10411042 1 17690563404572648239 +10616163 171 18339927120926282182 +10906281 52 18272105880263986023 +10967382 1 18341047437227446571 +1100329 8 18340764935801064163 +11578080 2 16915082173964197906 +11607047 403 15330350688459260363 +12011746 2 18342457036809120397 +12107183 9 17614557039029161264 +12236239 1 18114181921439116812 +12390115 104 17916318151438666649 +12403814 3 17894628128058556149 +12553582 1 18340193155173251544 +12788726 201 18059582351621128824 +13140716 1 18269550718484007603 +13583140 156 17531258278405590593 +13760787 19 18333732455287893646 +13862211 1 18342733009996067223 +14251757 5 18339366361110418758 +14790565 3 18338239262670616104 +15042514 8 18339079414852229915 +15099037 51 18341892995865369047 +15196674 1 18340764939906049201 +17349148 13 17989203741724016381 +17804303 29 18271524290126256265 +19319366 153 17967809449283073426 +19591789 44 18339077064771233475 +20028762 73 18059567032053409631 +20511986 3 18260535750102835500 +20681677 155 18408884079103941370 +21267235 1 18412268315411233266 +21279426 13 18197500631837650423 +21859007 373 17972007328347903556 +23175994 123 16630527349161839384 +23402539 116 18272641347164798719 +23522609 53 18196119744345563201 +23559900 14 18129095787748755520 +23569943 247 16843342098269172111 +3004659 81 18335141952243889910 +3178227 256 18337403694869851737 +335352 9 18413669128059479789 +34797466 226 17489595597471857116 +34934 24 18410007775919271402 +350125 39 18411419492988945825 +3680242 22 18338238133178509754 +3759504 43 18114184150775446595 +4058900 60 18116154368512077689 +4340502 62 16805611338922568203 +474 4 17531537585278417548 +484989 97 18193551401964509303 +5104073 3 18270961362101255443 +59755656 215 18271526394834506415 +6138700 20 18339641114268450659 +9709674 26 18054501671486818569 + +> +467.39 +12.3 +2.91 +0.82 +4.22 +1.67 +0.02 +-2.85 +1.9 +-1.18 +-0.3 +0.54 +0.05 +-0.77 + +> +1010.379 + +> +256 + +> +2 +5 +10 + +$$$$ +3926 + -OEChem-09031415193D + + 71 74 0 0 0 0 0 0 0999 V2000 + -6.2562 -4.9270 -1.6555 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5646 4.3626 -2.1747 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9894 1.1552 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2726 0.5963 1.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2939 1.1509 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3955 0.0826 -0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9368 -0.1263 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0717 1.9426 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2372 0.6622 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9493 -0.1951 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0847 1.8749 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6523 0.8433 2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0355 -0.3159 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5020 -0.2255 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2572 1.0838 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9754 -1.4943 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7888 1.0109 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6398 0.7948 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0624 -2.2902 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7758 1.5775 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3212 -1.8579 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0637 1.5768 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7275 -0.3751 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4950 -3.4499 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0379 2.7096 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7540 -3.0175 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3258 2.7090 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8408 -3.8135 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3129 3.2755 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0571 -1.2607 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7105 0.0591 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3698 -1.7121 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0232 -0.3924 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0264 -1.7438 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3886 1.0076 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3529 -1.2779 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6778 -1.1529 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3989 0.3519 3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8181 2.4609 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4850 2.5521 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9960 1.4600 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2287 -0.2747 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5357 -0.8045 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8421 -0.7121 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3452 2.9010 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6219 1.3977 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3484 0.8660 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7478 1.8122 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9183 -1.2524 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3261 -0.3788 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1049 -0.1364 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9622 0.3480 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3438 2.0572 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0112 -2.0361 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7765 1.1603 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0449 -1.2571 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8620 1.1569 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0947 0.1977 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7857 -4.0680 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2511 3.1484 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8012 -3.3024 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3176 3.1514 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6430 -2.4002 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8015 -0.0651 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9055 -1.0351 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0608 -1.9249 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3254 -2.7046 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7354 0.5270 -3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8991 1.9070 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2907 1.3379 -3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3750 -1.6292 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 58 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 37 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 41 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 43 1 0 0 0 0 + 10 44 1 0 0 0 0 + 11 45 1 0 0 0 0 + 11 46 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 47 1 0 0 0 0 + 12 48 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 49 1 0 0 0 0 + 13 50 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 51 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 52 1 0 0 0 0 + 15 53 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 22 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 54 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 55 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 56 1 0 0 0 0 + 22 27 2 0 0 0 0 + 22 57 1 0 0 0 0 + 23 30 2 0 0 0 0 + 23 31 1 0 0 0 0 + 24 28 2 0 0 0 0 + 24 59 1 0 0 0 0 + 25 29 2 0 0 0 0 + 25 60 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 61 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 62 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 34 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 35 1 0 0 0 0 + 32 36 2 0 0 0 0 + 32 63 1 0 0 0 0 + 33 36 1 0 0 0 0 + 33 64 1 0 0 0 0 + 34 65 1 0 0 0 0 + 34 66 1 0 0 0 0 + 34 67 1 0 0 0 0 + 35 68 1 0 0 0 0 + 35 69 1 0 0 0 0 + 35 70 1 0 0 0 0 + 36 71 1 0 0 0 0 +M END +> +3926 + +> +1.6 + +> +1 +11 +18 +22 +15 +2 +19 +6 +8 +20 +25 +4 +7 +10 +13 +21 +3 +5 +14 +24 +23 +9 +16 +12 +17 + +> +46 +1 -0.19 +10 0.27 +11 0.27 +14 0.29 +15 0.33 +16 -0.14 +17 -0.14 +18 0.57 +19 -0.15 +2 -0.19 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.12 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.19 +29 0.19 +3 -0.57 +30 -0.14 +31 -0.14 +32 -0.15 +33 -0.15 +34 0.14 +35 0.14 +36 -0.15 +4 -0.81 +5 -0.81 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.37 +59 0.15 +6 -0.55 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +7 0.27 +71 0.15 +8 0.27 +9 0.27 + +> +11.2 + +> +8 +1 3 acceptor +1 4 cation +1 5 cation +1 6 donor +6 16 19 21 24 26 28 rings +6 17 20 22 25 27 29 rings +6 23 30 31 32 33 36 rings +6 4 5 7 8 10 11 rings + +> +36 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000F5600000001 + +> +105.4422 + +> +40.599 + +> +10 15 9511168639112550776 +10391435 84 17917706895006991850 +10930396 42 10735886063091682403 +10952577 141 17896879860192774789 +11135926 11 17988933219098618019 +11211813 163 18113338578914648770 +12013929 27 18200035173659567142 +12082328 90 17603877705710483954 +12106331 60 17131839729123905610 +13383668 90 18335424560612140143 +13690498 29 18409727392122716987 +13761468 95 17823973430029440589 +13782708 43 18129094696805502131 +15064986 266 17967542289690355545 +15183329 4 16226045596348229592 +15230672 131 18342736304542341371 +15361156 5 17822295664920227725 +15419008 91 18129361796775249536 +15510800 12 17060068055227420742 +21223535 225 17168145598366898724 +22164985 6 18343869909678197376 +3383291 50 17131838685368517702 +392239 28 13110965322946096530 +4107672 100 18335700520739994757 +4169191 19 15647052655696409456 +42767 23 18410857655700520850 +48014 12 18412830170222321407 +484985 159 17846788425449587131 +6086070 43 18410012118305989784 + +> +705.5 +29.46 +4.37 +2.27 +54.55 +2.35 +-0.51 +12.59 +15.12 +-14.46 +3.26 +0.38 +-0.8 +-0.95 + +> +1498.959 + +> +394.3 + +> +2 +5 +10 + +$$$$ +3883 + -OEChem-09031415193D + + 39 41 0 1 0 0 0 0 0999 V2000 + -1.3874 -1.1002 0.9641 S 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0313 2.5202 0.0806 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9569 1.8860 -0.7246 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4371 1.4396 1.3505 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2561 -0.1001 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5804 -2.5915 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1697 -0.8320 0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0832 0.7106 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1339 -2.3469 -1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4846 -0.6308 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9344 -1.1198 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9286 -0.3249 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9581 -0.3583 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1414 -0.0144 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4380 0.9403 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2254 -0.8267 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6340 1.0247 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5329 -0.0278 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4776 -2.0877 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1486 1.9492 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4070 -2.8014 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2241 0.9836 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5462 1.9555 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3252 0.2256 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9470 1.5270 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5349 0.4523 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0017 -1.0826 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3240 -1.6406 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4959 1.4637 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3511 1.7175 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8329 0.9790 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0566 -0.7832 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4742 -2.5153 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6313 2.7089 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5502 -3.7906 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3097 1.0131 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1111 2.7291 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9631 0.3266 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0725 -0.5743 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 10 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 24 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 20 2 0 0 0 0 + 16 19 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 33 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 36 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 38 1 0 0 0 0 + 24 39 1 0 0 0 0 +M END +> +3883 + +> +0.8 + +> +1 +14 +48 +110 +122 +62 +95 +97 +63 +102 +19 +92 +78 +119 +26 +103 +96 +79 +21 +17 +113 +44 +112 +23 +80 +58 +50 +25 +107 +37 +2 +94 +66 +7 +65 +49 +85 +27 +72 +53 +54 +90 +71 +91 +67 +5 +82 +3 +16 +81 +36 +11 +18 +128 +89 +70 +15 +98 +84 +4 +114 +40 +64 +105 +99 +9 +38 +8 +39 +109 +51 +60 +20 +93 +22 +13 +104 +61 +24 +31 +43 +101 +10 +88 +42 +124 +47 +117 +29 +35 +106 +6 +12 +77 +68 +123 +125 +30 +87 +34 +57 +115 +100 +116 +55 +121 +28 +126 +83 +111 +74 +129 +56 +41 +127 +75 +76 +86 +118 +59 +52 +33 +46 +69 +120 +108 +32 +45 +73 + +> +32 +1 0.3 +10 0.34 +11 0.17 +12 -0.14 +13 0.2 +14 -0.15 +15 0.23 +16 0.08 +17 0.14 +18 -0.15 +19 -0.15 +2 -0.34 +20 -0.15 +21 0.16 +22 -0.15 +23 -0.15 +24 0.28 +25 1.02 +28 0.27 +3 -0.34 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.34 +5 -0.36 +6 -0.5 +7 0.03 +8 -0.57 +9 -0.62 + +> +6 + +> +8 +1 5 acceptor +1 6 acceptor +1 7 donor +1 9 acceptor +3 7 8 13 cation +5 7 8 13 14 15 rings +6 14 15 18 20 22 23 rings +6 9 11 12 16 19 21 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000F2B00000001 + +> +59.2931 + +> +40.704 + +> +10 15 18113620105225180024 +10411042 1 17766002701900046278 +10595046 47 18130786720978861439 +10835480 77 18337951199873475989 +11719270 70 18343015571947955786 +12236239 1 16200148747529329715 +12403259 118 18116993493584383108 +12403259 415 18335430023868659803 +13402501 40 18335137583677107069 +13911987 19 17632580448675532655 +14556957 393 16702035187549962377 +14840074 17 17346595253766731045 +15475509 35 16661194829665306578 +15961568 22 18261112962968070140 +16079462 125 18261107452861879053 +17980427 23 18041561467626588662 +18335252 114 18202001019773995140 +18335252 98 18341898519995639139 +18608769 82 18337957900275509667 +20157964 124 18342176631094870799 +20281389 69 18186238411649422137 +21033648 29 18113626647198895499 +21033650 10 14476697290657135595 +21150785 3 13542463194295769544 +21315764 268 18114739313615271093 +21859007 373 17314217878949499765 +220451 1 16988839459092924415 +23035841 295 12175621772387563367 +23081809 10 16845292675420907915 +23559900 14 18338521811716302327 +23569943 247 9943537297442943549 +2838139 119 18337382833396400292 +2916195 48 18261111851103575283 +335352 9 18272939306970030446 +3411729 13 18407758132385338970 +34797466 226 18059298665063087391 +4073 2 18187089472425859395 +4340502 62 17603583028537367194 +5104073 3 18187370878830312451 +59682541 52 16128384753260867052 + +> +469.83 +19.44 +2.62 +1.02 +4.88 +0.39 +0.03 +-14.73 +-0.46 +-2.94 +-0.48 +0.08 +0.13 +2.12 + +> +1005.363 + +> +264 + +> +2 +5 +10 + +$$$$ +3767 + -OEChem-09031415193D + + 17 17 0 0 0 0 0 0 0999 V2000 + 1.8074 -1.4510 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1524 0.7510 -0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8588 0.2716 -0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5276 0.6185 -0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0944 -0.1299 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9469 -1.2013 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6225 1.1419 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3432 -0.3392 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3089 -0.9500 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9990 1.2884 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5765 -2.2084 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0141 2.0119 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0163 -1.7512 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4617 2.2585 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7814 1.6434 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8546 0.8490 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 1.3490 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 9 2 0 0 0 0 + 3 10 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 14 1 0 0 0 0 +M END +> +3767 + +> +0.4 + +> +1 +3 +2 + +> +17 +1 -0.57 +10 0.16 +11 0.15 +12 0.15 +13 0.15 +14 0.15 +15 0.37 +16 0.36 +17 0.36 +2 -0.42 +3 -0.62 +4 -0.73 +5 0.09 +6 -0.15 +7 -0.15 +8 0.54 +9 0.16 + +> +2 + +> +5 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 donor +6 3 5 6 7 9 10 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000EB700000001 + +> +26.1081 + +> +26.877 + +> +12897270 3 18412262869529787020 +12932764 1 17561073722257152675 +14325111 11 18411138000262173024 +14390081 3 18341611533689313584 +15775835 57 18410017597913651217 +16945 1 18340198691375527153 +20871998 184 18059297681352273607 +21040471 1 18198901414220697465 +23552423 10 18263923250311258083 +29004967 10 16081090359365120783 +369184 2 15936404554819330705 +5084963 1 18127684929276901275 + +> +184.98 +4.33 +1.44 +0.62 +2.29 +0.07 +-0.01 +-0.6 +0.34 +-0.28 +-0.06 +0 +0.02 +-0.3 + +> +383.804 + +> +104.3 + +> +2 +5 +10 + +$$$$ +3760 + -OEChem-09031415193D + + 39 41 0 1 0 0 0 0 0999 V2000 + -2.2210 -0.9694 -2.7301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9585 1.3636 0.3615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1326 0.5197 -2.0282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3877 3.0424 1.2849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4511 -0.2224 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9391 -3.0521 0.6416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4878 -4.4332 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5507 -1.1962 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3602 -2.4070 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9015 -0.5635 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3984 0.8771 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7232 -0.4205 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3344 -0.1108 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4623 1.8654 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 -2.7394 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2293 -4.0678 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9779 0.1755 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5889 0.4850 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4107 0.6283 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0126 -3.6094 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7351 1.7651 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1759 2.8823 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7241 2.6841 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1650 3.8011 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4391 3.7021 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3178 -1.5561 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4318 -2.1172 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1249 -3.1706 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5722 1.3806 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5262 0.5309 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7073 -0.1994 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0993 -1.9587 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5005 -4.5017 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6202 0.2881 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9116 0.8362 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0481 -3.6834 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7222 2.6208 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9594 4.6005 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2092 4.4176 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 16 2 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 21 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 23 25 2 0 0 0 0 + 23 37 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 38 1 0 0 0 0 + 25 39 1 0 0 0 0 +M END +> +3760 + +> +0.8 + +> +1 +29 +47 +73 +9 +53 +45 +44 +64 +39 +37 +67 +34 +35 +26 +31 +65 +57 +52 +19 +17 +50 +40 +58 +4 +32 +51 +59 +60 +27 +5 +48 +3 +16 +20 +46 +7 +18 +69 +14 +68 +10 +56 +61 +66 +49 +36 +6 +71 +41 +72 +21 +33 +22 +63 +70 +38 +55 +62 +8 +2 +43 +24 +54 +12 +42 +25 +28 +15 +11 +30 +23 +13 + +> +34 +1 -0.18 +10 -0.14 +11 0.42 +12 0.18 +13 -0.15 +14 -0.14 +15 -0.3 +16 0.04 +17 -0.15 +18 -0.15 +19 0.18 +2 -0.18 +20 0.08 +21 0.18 +22 0.18 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.18 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.18 +5 -0.56 +6 0.05 +7 -0.57 +8 0.42 +9 0.26 + +> +6 + +> +5 +1 5 acceptor +3 6 7 16 cation +5 6 7 15 16 20 rings +6 10 12 13 17 18 19 rings +6 14 21 22 23 24 25 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000EB000000001 + +> +59.4332 + +> +25.373 + +> +10165383 225 18041862690994496029 +10675989 125 18341623624123336248 +1100329 8 18410292540930959010 +12173636 292 18049443944027231229 +12788726 201 17689736167990352174 +13140716 1 18335703909548345010 +133893 2 17898535822733526155 +13681431 1 18190446173908455690 +13878862 14 18116696436767828717 +14081887 123 17041755968524470528 +14856354 85 15865752270345609768 +14955137 171 18195812864742440759 +17913733 40 18265914599603627411 +17980427 26 18341601659491123965 +1813 80 17911240520626226495 +18785283 64 18187087243379523571 +21033648 29 18123754415837476225 +21041028 32 18050005489510470389 +21120745 212 17618515276947744926 +21304303 282 17404824495629427391 +21344244 78 18198330759386052809 +22907989 373 17038944508248827404 +23419403 2 17750506283031395919 +23558518 356 17765994287119278445 +23559900 14 18264201419043976491 +3187 122 17685467885721463706 +376196 1 17701536448960375680 +5265222 85 17898310513650768700 +5385378 56 18409738356847663481 +59755656 520 18121497126843751877 +6443956 14 18192142694748959306 +7471813 234 18125149451495245541 +81228 2 17181361509168743346 +9925002 15 17546459881716710092 +9981440 41 18194112147871071465 + +> +506.14 +8.01 +5.96 +1.7 +8.7 +4.7 +-0.95 +-5.68 +-0.6 +-8.52 +2.31 +0.39 +0.19 +-1.15 + +> +1055.352 + +> +291.7 + +> +2 +5 +10 + +$$$$ +3634 + -OEChem-09031415193D + + 49 51 0 0 0 0 0 0 0999 V2000 + -3.6888 0.9843 0.0071 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2907 -1.8154 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9703 4.2405 -1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1775 -0.4126 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4921 -0.0832 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7874 -0.8553 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8516 0.3489 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4014 0.8191 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9436 0.4091 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9585 1.3660 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0833 -1.5594 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4605 0.3728 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6085 2.7246 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2216 -1.0437 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7335 2.1705 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5863 -1.5954 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2723 3.1245 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7207 -0.7841 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8065 -2.3890 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8869 0.8956 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6332 3.8162 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7225 -2.9928 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9793 -1.3883 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9773 -3.5778 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1072 -2.7749 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5753 -1.5334 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5445 -1.3949 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0700 1.0072 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9856 0.8990 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2945 -1.0735 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1214 -1.2244 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0193 -2.1975 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8535 1.2804 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2751 -0.1963 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7521 2.5441 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0018 4.1754 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9052 -3.0023 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7212 -1.7656 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6368 -3.0848 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6202 0.1142 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1428 1.3634 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0035 1.6596 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5373 3.5401 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2207 4.6798 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8573 -3.6487 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8824 -0.7841 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0701 -4.6580 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0876 -3.2244 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6097 4.9676 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 21 1 0 0 0 0 + 3 49 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 19 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 22 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 47 1 0 0 0 0 + 25 48 1 0 0 0 0 +M END +> +3634 + +> +0.8 + +> +1 +12 +11 +21 +22 +20 +19 +13 +15 +4 +7 +9 +6 +16 +3 +14 +10 +8 +18 +2 +17 +5 + +> +31 +1 -0.2 +10 0.1 +11 0.27 +12 0.27 +13 -0.14 +14 0.4 +15 -0.15 +16 0.09 +17 -0.15 +18 0.1 +2 -0.57 +21 0.42 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.68 +30 0.4 +35 0.15 +36 0.15 +4 -0.81 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.4 +5 -0.87 +6 0.27 +7 0.37 +8 0.1 +9 0.09 + +> +7 + +> +9 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +1 5 cation +1 5 donor +6 1 9 10 14 16 18 rings +6 16 18 22 23 24 25 rings +6 8 9 10 13 15 17 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00000E3200000001 + +> +83.6528 + +> +45.697 + +> +10319926 262 18269256990836039986 +10411042 1 18338237201597893459 +1100329 8 18411142433470724257 +11056379 131 18337394842013832676 +12107183 9 18269289001180025627 +12293681 160 17697863783808128473 +12516196 113 18339642360104313738 +12788726 201 18262533588136168326 +13009979 54 18041575727234099861 +13140716 1 18341055224298884913 +138480 1 15815937268155904997 +14790565 3 17619350909774269585 +14866123 147 18340212891080700993 +15042514 8 18411142433106265921 +15131766 46 15480674676240100104 +15230672 131 17759812447003426446 +15250474 111 18116145576815055482 +15927050 60 18051975814738049607 +16087824 20 18337108961836143085 +17492 89 18411420601464762334 +17844677 252 18411143511575476480 +19958102 18 18118960287346408910 +21236236 1 18342455898400349505 +21267235 1 18337399326012976483 +21478907 32 18410014381341777657 +22122407 14 15769776848889973761 +2297311 6 18412554210378887518 +23557571 272 18271814471534322180 +23559900 14 18339915017328426137 +255183 313 18196108668120428697 +3004659 81 18113902714827851822 +3103668 31 18261105245977098973 +335352 9 18410292549879407991 +3421961 26 18124597741007085881 +3882209 13 16903523128998398406 +4073 2 18340487760640498114 +4409770 3 18262512599185218797 +5104073 3 18272646806516735690 +59755656 215 18338235959935821775 +77188 2 18193840568720997837 +7970288 3 18267022936852119455 + +> +496.64 +14.12 +4.8 +0.85 +25.7 +2.6 +-0.05 +-9.79 +1.61 +-6.56 +-0.62 +0.88 +-0.01 +2.14 + +> +1045.743 + +> +280.4 + +> +2 +5 +10 + +$$$$ +3627 + -OEChem-09031415193D + + 45 47 0 1 0 0 0 0 0999 V2000 + -3.5377 -4.5179 -0.2366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0562 0.3336 -0.3754 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1040 -0.9101 0.0675 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9531 1.4554 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1641 0.4016 0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6540 -0.9991 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0427 1.2193 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0383 -1.1380 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2830 0.5059 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0186 -0.8458 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9609 1.6744 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3712 -1.4617 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9739 -0.8700 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8137 -1.9156 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7195 2.1958 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9011 2.2696 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7581 -2.0131 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5978 -3.0589 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4498 3.3626 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6315 3.4366 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5700 -3.1077 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4058 3.9830 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4189 2.3614 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4345 1.7422 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1413 0.4372 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0312 -1.7154 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7353 -1.3389 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6451 0.6926 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3709 2.2009 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1095 -2.1760 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1493 -0.5082 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6607 1.0665 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0573 0.5743 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1632 -1.3350 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6950 -0.9855 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2817 -2.5397 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1386 -0.0544 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0842 -1.8853 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7611 1.7190 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3276 1.8590 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5085 -2.0395 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4447 -3.9016 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0534 3.7877 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6017 3.9171 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9755 4.8908 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 38 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 40 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 22 2 0 0 0 0 + 19 43 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 22 45 1 0 0 0 0 +M END +> +3627 + +> +0.8 + +> +1 +18 +13 +16 +9 +3 +14 +17 +10 +7 +11 +4 +12 +15 +6 +2 +8 +5 + +> +30 +1 -0.18 +10 -0.14 +11 -0.14 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 0.18 +22 -0.15 +3 -0.81 +37 0.15 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +5 0.56 +6 0.27 +8 0.27 +9 0.27 + +> +4.4 + +> +5 +1 2 cation +1 3 cation +6 10 13 14 17 18 21 rings +6 11 15 16 19 20 22 rings +7 2 3 4 6 7 8 9 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E2B00000001 + +> +76.6582 + +> +25.373 + +> +10411042 1 18266462203112145038 +1100329 8 18337673126700598817 +11045515 52 18192146216706642063 +11101153 10 18191877936587325116 +11578080 2 16557316410645020867 +116883 192 18410572924389546228 +121448 382 18124853708410909061 +12403259 226 18270960262684754386 +12500047 106 18265616468769998804 +12549972 3 17774703291690636016 +12553582 1 17976279133032202530 +12643181 29 17980768139395371542 +12730499 353 17616539454500695661 +12788726 201 18336255799549626547 +13004483 165 18268422602263575506 +13134695 92 17836922670152221431 +13140716 1 18339930427655272859 +13540713 4 18131066031545152184 +13681431 1 17832147503810897081 +13690498 29 18270420359784534270 +138480 1 16320903410180321535 +13911987 19 17179703952851895748 +13955234 65 17114670069215013307 +14178342 30 18336535050424043026 +14223421 5 18269549593619378856 +14790565 3 17547296606097911288 +14866123 147 18339080372033825323 +14955137 171 17330842829632063536 +15042514 8 18410863178743763547 +15309172 13 17977108959242310528 +15927050 60 18050570642677574414 +17539 30 18411695491481102943 +1813 80 17983314895016763119 +18785283 64 17110439144059987875 +19591789 44 18049726213509555507 +20600515 1 17679284523978133084 +20739085 24 17981070787452692051 +21033648 29 18051122602263424736 +21049683 271 17467917814516276213 +21120745 212 18122651558324369668 +21304303 282 17759757590846801749 +21478907 32 18410292549019792059 +21524375 3 18047199548536879633 +2255824 54 17187005839335545879 +23419403 2 17697008686036707233 +23526113 38 17682391803984114611 +23557571 272 18265600147482875832 +23558518 356 18334579057724220848 +23559900 14 18339632426182055018 +283562 15 18335697295335788402 +3091708 16 9202529140556736489 +3380486 145 17625230363255801462 +350125 39 18266465308446918009 +3729539 64 17187585844857885990 +3886686 26 17833509502929575714 +59025328 239 17269440495315073495 +59755656 520 18124595280075559180 +6442390 28 18195254308598306361 +6443956 14 17978508964256954187 +6669772 16 17693661420122246894 +7164475 11 18336830900345193220 +7364860 26 17256805023763258657 +7399639 24 17985253321769654552 +77188 2 18122627420734077781 +81228 2 18336266829110025537 +9709674 26 18343581824572673398 +9925002 15 18189355578722801733 +9981440 41 16910820394408424312 + +> +444.66 +7.14 +5.76 +1.14 +10.16 +1.81 +0.03 +-6.19 +-0.46 +-8.35 +-0.27 +-0.31 +0.37 +0.29 + +> +936.542 + +> +250.4 + +> +2 +5 +10 + +$$$$ +3607 + -OEChem-09031415193D + + 69 69 0 1 0 0 0 0 0999 V2000 + -1.1064 -1.1206 0.2665 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3186 -0.9096 0.1091 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2306 -3.9408 -1.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1415 -2.5557 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0747 -2.4423 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4316 -2.2242 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1473 -0.8793 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2597 -1.0139 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5413 -0.5966 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6136 0.4413 1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6997 -0.1222 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0185 -1.6304 -2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8983 1.3426 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3484 1.1213 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8105 0.5415 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0003 0.1691 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1126 0.9608 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0393 2.4085 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6553 -0.3038 3.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4584 -0.9824 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2833 1.8357 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6137 3.5714 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5544 1.4816 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4165 4.8476 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9975 -2.5947 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0379 -3.2319 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6235 -3.0032 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2778 -2.2383 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2680 -1.6017 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1097 0.1202 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1436 -1.4590 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0774 -1.6107 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3481 0.1994 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8437 -1.4680 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7601 0.8837 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9432 -0.9304 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8334 -1.7293 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9261 -1.8741 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0863 -0.5752 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0076 1.3644 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0325 2.3750 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1831 1.3214 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4926 0.8814 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3135 -4.5801 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6313 -4.1957 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9469 1.5891 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7374 0.2237 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8026 0.4091 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8746 1.0422 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0253 1.0389 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0287 -0.0832 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9237 2.7202 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2419 2.2235 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7242 -1.3730 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4553 -0.0672 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6982 -0.1063 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7907 -1.1269 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4554 -0.7708 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5135 -1.9171 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4182 1.7131 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3224 2.8915 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6814 3.3184 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3757 3.7460 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4397 1.6309 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6557 2.1149 -3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5373 0.4375 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3442 5.1453 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1080 5.6658 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6425 4.7149 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 44 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 46 1 0 0 0 0 + 15 47 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 48 1 0 0 0 0 + 16 49 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 52 1 0 0 0 0 + 18 53 1 0 0 0 0 + 19 54 1 0 0 0 0 + 19 55 1 0 0 0 0 + 19 56 1 0 0 0 0 + 20 57 1 0 0 0 0 + 20 58 1 0 0 0 0 + 20 59 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 60 1 0 0 0 0 + 21 61 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 62 1 0 0 0 0 + 22 63 1 0 0 0 0 + 23 64 1 0 0 0 0 + 23 65 1 0 0 0 0 + 23 66 1 0 0 0 0 + 24 67 1 0 0 0 0 + 24 68 1 0 0 0 0 + 24 69 1 0 0 0 0 +M END +> +3607 + +> +1 + +> +1 +87 +84 +113 +134 +167 +170 +93 +152 +90 +120 +166 +110 +201 +191 +193 +86 +21 +56 +177 +187 +200 +88 +108 +186 +197 +178 +117 +179 +26 +23 +144 +95 +118 +60 +122 +138 +168 +158 +195 +115 +128 +165 +135 +180 +188 +181 +202 +109 +68 +62 +136 +199 +133 +77 +22 +174 +189 +54 +28 +51 +173 +50 +94 +123 +107 +129 +71 +172 +204 +97 +92 +161 +194 +85 +196 +141 +7 +70 +175 +156 +147 +81 +58 +96 +160 +91 +157 +55 +130 +112 +150 +102 +31 +106 +142 +19 +145 +127 +52 +163 +64 +80 +149 +190 +192 +37 +41 +154 +79 +73 +33 +125 +27 +131 +99 +29 +42 +65 +8 +47 +203 +48 +101 +44 +76 +25 +124 +119 +43 +104 +24 +10 +3 +132 +182 +169 +155 +72 +139 +153 +146 +40 +105 +35 +176 +140 +126 +83 +32 +148 +15 +205 +114 +30 +75 +12 +69 +143 +82 +14 +162 +57 +49 +137 +66 +183 +78 +121 +53 +61 +39 +151 +103 +18 +5 +38 +2 +45 +164 +184 +198 +111 +63 +67 +46 +116 +100 +34 +36 +159 +59 +185 +17 +98 +171 +89 +16 +13 +20 +74 +6 +11 +4 +9 + +> +11 +1 -0.81 +2 -0.81 +3 -0.99 +4 0.27 +44 0.36 +45 0.36 +5 0.27 +6 0.27 +7 0.54 +8 0.27 +9 0.27 + +> +13.2 + +> +11 +1 1 cation +1 19 hydrophobe +1 2 cation +1 20 hydrophobe +1 23 hydrophobe +1 24 hydrophobe +1 3 cation +1 3 donor +5 10 13 15 17 21 hydrophobe +5 11 14 16 18 22 hydrophobe +6 1 2 4 5 6 7 rings + +> +24 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E1700000001 + +> +23.4993 + +> +55.851 + +> +11370993 144 16877656842901974698 +11582403 64 17677874765905052727 +11725454 13 17749941168820392303 +12549972 3 16300879495985360792 +12788726 201 17483404405913885182 +12892183 10 16951140589246270586 +13402501 40 17823124649432582997 +13583140 156 17967256385969437899 +14289585 56 17769100046832600100 +14957384 54 18261103106228361744 +21475661 188 17894622656265186461 +21860390 5 18192707852115228341 +22907989 373 17557991928814460079 +238 59 18340195311510942253 +2838139 119 18115288009078769381 +5252454 2 17907036297473317176 +633830 44 17274280347715743058 +7615 1 18053093214983617650 + +> +478.97 +10.4 +4.42 +2.85 +0.81 +3.61 +-1.24 +6.05 +-1.64 +-3.48 +2.76 +4.69 +-0.86 +0.89 + +> +904.954 + +> +296 + +> +2 +5 +10 + +$$$$ +3455 + -OEChem-09031415193D + + 65 68 0 0 0 0 0 0 0999 V2000 + -8.6280 -3.4349 -0.6568 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7717 5.1463 -0.7205 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9040 -0.8194 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4715 0.2165 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7258 -0.6883 0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3762 1.0864 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1306 -1.1937 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0667 0.7214 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8206 -1.5583 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7190 0.5636 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5225 -1.0358 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9184 0.1275 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7164 -0.4729 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2357 0.5020 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0610 -0.3202 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4290 0.0449 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2880 -1.1564 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2512 1.1470 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9733 -1.2204 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9889 0.8867 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3926 -1.8164 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8162 1.6524 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3116 -1.2662 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8621 1.9926 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0775 -1.6436 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0931 0.4634 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6373 -0.8019 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5210 -2.5863 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9922 3.0035 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4398 -2.0359 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0379 3.3436 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5445 -2.6960 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6031 3.8490 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6106 2.1315 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2416 1.0185 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0371 -1.4084 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9126 -1.8512 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1590 0.9347 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2937 1.3866 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5852 -2.6034 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9548 -1.4903 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7896 1.6533 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7661 0.1399 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5329 -0.7057 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6480 -2.1267 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9021 -0.9559 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8694 0.5983 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7463 -0.9042 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6535 0.6147 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2890 1.5880 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2791 0.0594 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8917 -0.4159 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5447 -1.8860 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5726 1.8738 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6123 -1.7387 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3484 1.0134 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2435 -0.7615 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2021 1.6150 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5010 -2.6289 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5288 1.1184 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4969 -1.1316 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6041 -3.0987 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6560 3.3971 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2365 -2.1222 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5124 4.0025 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 32 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 34 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 40 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 42 1 0 0 0 0 + 10 43 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 44 1 0 0 0 0 + 11 45 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 46 1 0 0 0 0 + 12 47 1 0 0 0 0 + 13 48 1 0 0 0 0 + 13 49 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 50 1 0 0 0 0 + 14 51 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 52 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 53 1 0 0 0 0 + 20 26 2 0 0 0 0 + 20 54 1 0 0 0 0 + 21 28 1 0 0 0 0 + 21 55 1 0 0 0 0 + 22 29 1 0 0 0 0 + 22 56 1 0 0 0 0 + 23 30 2 0 0 0 0 + 23 57 1 0 0 0 0 + 24 31 2 0 0 0 0 + 24 58 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 59 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 60 1 0 0 0 0 + 27 61 1 0 0 0 0 + 28 32 2 0 0 0 0 + 28 62 1 0 0 0 0 + 29 33 2 0 0 0 0 + 29 63 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 64 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 65 1 0 0 0 0 +M END +> +3455 + +> +1.4 + +> +1 +5 +13 +41 +10 +36 +18 +28 +20 +26 +32 +40 +15 +7 +42 +37 +34 +12 +29 +30 +24 +11 +39 +9 +38 +2 +19 +25 +27 +21 +23 +33 +16 +35 +4 +14 +43 +31 +17 +22 +6 +3 +8 + +> +45 +1 -0.19 +10 0.27 +11 0.27 +13 0.28 +14 0.14 +15 0.57 +16 -0.14 +17 -0.14 +18 -0.14 +19 -0.15 +2 -0.19 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.56 +30 -0.15 +31 -0.15 +32 0.19 +33 0.19 +4 -0.81 +5 -0.81 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.27 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.15 +7 0.27 +8 0.27 +9 0.27 + +> +11.2 + +> +7 +1 3 acceptor +1 4 cation +1 5 cation +6 16 19 20 25 26 27 rings +6 17 21 23 28 30 32 rings +6 18 22 24 29 31 33 rings +6 4 5 6 7 8 9 rings + +> +33 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D7F00000001 + +> +74.8042 + +> +35.525 + +> +11101153 10 18262519320640589085 +11135926 11 15697999622154487604 +11315181 36 14056715743215502663 +12082328 90 18409446977728673822 +12104220 1 18260269677148205355 +12522641 33 12973877106037863456 +12539745 222 18060423530214874489 +14118638 360 18187357714444735731 +14279260 333 15626236701343712531 +15461852 350 18335417980405640286 +15554971 5 17676482831766155512 +1577012 14 18040994000026636272 +16989713 51 18130778006290024895 +17686467 74 18040998492003524721 +21792961 116 17561082484069480219 +21927370 108 18261961847255163201 +232437 2 18131637803335571294 +283562 15 18261666014266384179 +335507 130 18342179989922963366 +3711267 37 16298396760549794180 +4353968 344 18412539916732942895 +6126387 218 8358261436604082238 +6523845 18 17060335249432863847 +6691757 9 16370734724797800186 +6703917 75 18113623400146240858 +9953998 17 10303815380131719562 + +> +648.75 +36.97 +3.98 +1.24 +88.99 +4.11 +-0.18 +-15.49 +-8.57 +-14.41 +-1.19 +0.13 +0.16 +-0.2 + +> +1374.296 + +> +363.8 + +> +2 +5 +10 + +$$$$ +3442 + -OEChem-09031415193D + + 26 26 0 0 0 0 0 0 0999 V2000 + -3.8158 1.3126 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0928 -0.9295 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3259 1.1248 -0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0365 0.0089 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1621 -0.1090 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5205 0.0525 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6948 -0.1170 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3931 0.2106 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0451 -1.3084 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0100 1.0621 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3088 -1.2847 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9426 -0.0535 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3562 0.0306 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8466 -0.8384 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7699 0.9170 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4145 -1.0236 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3702 0.7218 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8017 -0.8674 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7124 0.8883 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2482 -0.6252 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1594 1.1399 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4499 0.2377 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5711 -2.2575 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4592 2.0221 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8337 -2.2126 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7707 1.3572 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 +M END +> +3442 + +> +0.6 + +> +1 +23 +15 +19 +6 +21 +16 +11 +9 +17 +13 +8 +20 +18 +3 +22 +12 +7 +14 +10 +4 +2 +5 + +> +14 +1 -0.65 +10 0.16 +11 -0.15 +12 0.4 +13 0.63 +2 -0.57 +23 0.15 +24 0.15 +25 0.15 +26 0.5 +3 -0.62 +5 0.14 +7 -0.14 +9 -0.15 + +> +4 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 8 hydrophobe +3 1 2 13 anion +6 3 7 9 10 11 12 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D7200000001 + +> +24.1083 + +> +30.518 + +> +10465860 250 18040433304240169268 +11132069 177 18412550894220763517 +11401426 45 18410853257321596661 +114248 4 8430311347150901650 +12119455 92 17275101713256249646 +12251169 10 18410009961994289100 +124424 183 17458062677374988021 +13214271 11 18343018887356337573 +13675066 3 18409733954268463550 +13690532 89 16153706527148798922 +14943859 89 16774076271891241806 +15048467 5 14045750305008771195 +15219456 202 18059581235034873406 +16945 1 18337126617464969583 +17846911 113 18343584031869319740 +17870717 6 10665222597566499176 +187816 3 9871750204290916854 +19026448 4 17131846334540981167 +19026448 5 16298681550265381935 +200 152 14634865349484045452 +20374829 77 11097850804991306008 +20645464 45 18131635594687964710 +20645477 56 17989483039800920644 +20645477 70 13479125775643808432 +20871999 31 9079125461793557938 +21119208 17 11384114154972704394 +21293036 1 10519985958927182822 +22485316 2 13262397782548442672 +22926399 37 14836403653322947610 +23402539 116 18341604936814589687 +23402655 69 11095898033411480627 +23532345 42 18410020939556177582 +23559900 14 18270418091930856846 +2748010 2 18048047272276071951 +42 15 18040152903485122698 +449060 50 17346602984390917190 + +> +250.81 +9.12 +1.2 +0.89 +7.23 +0.04 +-0.03 +-0.95 +-3.73 +-0.91 +0.04 +0.6 +-0.01 +0.17 + +> +509.958 + +> +145.6 + +> +2 +5 +10 + +$$$$ +3396 + -OEChem-09031415193D + + 66 70 0 1 0 0 0 0 0999 V2000 + -3.1798 3.3759 -3.9442 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5832 -4.3594 0.5724 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4208 2.9173 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3322 -0.3226 -0.3767 N 0 0 3 0 0 0 0 0 0 0 0 0 + 1.1347 1.2038 1.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7109 1.4931 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6000 0.6741 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3923 0.1831 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3182 1.1665 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3840 1.0263 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3832 1.9422 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5903 1.8506 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6350 0.1839 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1476 1.9084 2.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9272 -1.5945 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1827 2.0135 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7295 0.6223 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1298 0.6803 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6656 -2.1281 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7510 -2.4384 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1441 1.4111 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7961 -0.6877 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2592 -3.4065 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3446 -3.7169 -1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0987 -4.2009 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3773 2.7702 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1715 -0.7607 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9227 0.6899 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9992 -1.8036 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3897 3.4390 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7801 -2.0116 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9350 1.3588 -2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6080 -3.0544 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1685 2.7334 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9985 -3.1584 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3475 0.1828 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0517 -0.8556 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7481 0.3389 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5738 1.8089 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8251 1.9953 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1810 0.5054 3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4733 2.0927 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7936 2.9383 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7195 0.2778 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4622 -0.4059 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0189 1.3609 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4950 2.9135 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5109 2.1066 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8979 2.5026 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1135 2.6730 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7801 0.0192 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0228 0.1329 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7630 1.2520 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9654 -1.5643 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7310 -2.1097 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2891 -3.7840 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.3360 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7823 -5.1963 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5558 3.3287 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7876 0.1269 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7110 -0.3725 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9175 -1.7669 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5724 4.5090 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8627 -2.0930 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7568 0.8112 -3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0002 -3.9474 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 34 1 0 0 0 0 + 2 35 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 48 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 13 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 46 1 0 0 0 0 + 14 47 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 49 1 0 0 0 0 + 16 50 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 51 1 0 0 0 0 + 17 52 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 53 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 54 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 55 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 28 1 0 0 0 0 + 22 27 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 56 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 57 1 0 0 0 0 + 25 58 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 59 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 60 1 0 0 0 0 + 28 32 2 0 0 0 0 + 28 61 1 0 0 0 0 + 29 33 2 0 0 0 0 + 29 62 1 0 0 0 0 + 30 34 2 0 0 0 0 + 30 63 1 0 0 0 0 + 31 35 2 0 0 0 0 + 31 64 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 65 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 66 1 0 0 0 0 +M END +> +3396 + +> +1 + +> +1 +7 +9 +20 +25 +37 +26 +32 +42 +6 +24 +18 +27 +36 +8 +22 +35 +14 +23 +31 +41 +11 +12 +43 +5 +15 +16 +34 +17 +13 +40 +45 +10 +4 +28 +19 +38 +39 +30 +29 +3 +2 +33 +44 +21 + +> +45 +1 -0.19 +10 0.27 +11 0.27 +12 0.57 +13 0.67 +14 0.27 +15 0.1 +18 0.29 +19 -0.15 +2 -0.19 +20 -0.15 +21 -0.14 +22 -0.14 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 0.19 +35 0.19 +4 -0.84 +48 0.37 +5 -0.81 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 -0.73 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.15 +66 0.15 +7 0.43 + +> +8.6 + +> +9 +1 3 acceptor +1 4 cation +1 5 cation +1 6 donor +5 4 6 7 12 13 rings +6 15 19 20 23 24 25 rings +6 21 26 28 30 32 34 rings +6 22 27 29 31 33 35 rings +6 5 7 8 9 10 11 rings + +> +35 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D4400000001 + +> +104.0035 + +> +45.678 + +> +10764073 3 17916325865869570465 +10842077 115 18195497377512855621 +10928967 22 17132105849397601076 +10974685 15 17894922818961269282 +11135926 11 18131627894576747312 +11227688 84 17917423228942858452 +11377469 6 16844749598059840992 +11434127 23 18041558143643323086 +12633257 1 14549022086788483504 +12788726 201 17241589754631256985 +13402501 40 18198912585172841091 +1361 87 18054239721711543894 +14092694 8 18041295338652532184 +14251757 17 18337111146644655194 +14480069 147 18059857233727749919 +14556957 393 16153695549428791911 +14910302 57 18408326562426431247 +15392192 29 17340144247300865046 +15448158 6 17845096353763067895 +15537594 2 17060340751217307248 +16067690 210 16082805541849511526 +17909252 39 17917443003579477522 +18365409 1 15889969245901490037 +19319366 153 17845934164701448680 +19958102 18 18261388885236952863 +21033650 10 17169000980186149376 +21315759 227 18342741780198284690 +22393880 68 18188774938041219762 +235170 7 18334012791739763144 +32027 91 18051411765305071274 +3882209 13 16822200500239409454 +4394409 98 17179671564118368211 +46194498 28 18261680371477053500 +497634 4 18340495555479263337 +508706 21 18261669286234930687 +613672 6 17913199859306038434 +6376802 90 18264765467918532160 +6700243 42 18259983769137035997 + +> +684.92 +13.99 +5.47 +2.85 +2.42 +4.74 +1.55 +6.68 +2.24 +-1.5 +1.9 +-1.96 +-2.61 +6.9 + +> +1485.75 + +> +373.8 + +> +2 +5 +10 + +$$$$ +3386 + -OEChem-09031415193D + + 40 41 0 1 0 0 0 0 0999 V2000 + -5.2489 -0.7521 -0.5604 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8890 -0.2326 1.5144 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2626 1.3340 0.0532 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9228 0.5594 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0150 3.4020 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8384 0.2582 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0921 1.1338 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1195 -1.2259 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7888 2.6305 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0930 -1.8912 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3977 -1.8928 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3912 0.4627 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3519 -3.2615 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6568 -3.2630 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1979 -0.4234 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9894 1.2454 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1434 0.2602 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6338 -3.9473 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7372 4.8307 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5645 -0.5240 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3560 1.1448 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6041 0.1523 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3903 0.4993 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8265 0.8655 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5581 0.9177 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0662 2.9008 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3360 2.8564 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9000 -1.3792 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4198 -1.3685 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4496 3.1621 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3394 -3.7935 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8772 -3.7970 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7592 -1.0365 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3969 1.9537 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8370 -5.0139 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6729 5.3862 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2960 5.1294 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0659 5.1274 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1614 -1.2181 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7988 1.7624 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 29 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 +M END +> +3386 + +> +0.8 + +> +2 +67 +82 +53 +15 +47 +39 +71 +31 +78 +64 +46 +76 +40 +9 +26 +45 +43 +24 +10 +50 +61 +63 +52 +54 +27 +28 +51 +69 +70 +18 +37 +57 +56 +66 +77 +44 +11 +65 +60 +48 +13 +8 +12 +20 +55 +21 +14 +34 +68 +79 +32 +80 +22 +16 +81 +62 +49 +1 +58 +72 +42 +75 +30 +7 +33 +29 +74 +73 +36 +17 +4 +38 +35 +19 +23 +25 +59 +6 +41 +3 +5 + +> +31 +1 -0.34 +10 -0.15 +11 -0.15 +12 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.14 +18 -0.15 +19 0.27 +2 -0.34 +20 -0.15 +21 -0.15 +22 1.16 +28 0.15 +29 0.15 +3 -0.34 +30 0.36 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +39 0.15 +4 -0.36 +40 0.15 +5 -0.9 +6 0.42 +8 -0.14 +9 0.27 + +> +7 + +> +5 +1 4 acceptor +1 5 cation +1 5 donor +6 12 15 16 17 20 21 rings +6 8 10 11 13 14 18 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D3A00000002 + +> +54.3998 + +> +25.371 + +> +10090160 65 18267018538773492221 +11405975 8 18265616481723842913 +12107183 9 17837497354278257033 +12293681 160 17630056081510841560 +12553582 1 18197208140618680190 +12644460 14 18342465815421631835 +12788726 201 17254293224030992938 +13140716 1 18263921206439198386 +13533116 47 18335427829419647811 +13583140 156 18262511490677247405 +13955234 65 18409453582971565874 +14790565 3 18123752216592518204 +14955137 171 18410852123920040738 +15142526 21 17981602976824102200 +15842332 3 17916847110899276591 +1813 80 18053947251692303854 +19784866 34 18268145555382381268 +20600515 1 17552921724491071816 +20645477 70 18336820910304107711 +20832881 197 17899419684232406731 +21049683 118 17836058432606967296 +21344244 78 18128802067360958905 +21421861 104 18341052921494411024 +2255824 54 18412542115877303060 +23557571 272 16515674516508624125 +23559900 14 18338796706760365315 +23566358 27 18341895194873157942 +23845131 108 18119522395433596154 +3091708 16 9328643120310613060 +31174 14 18335134237759972438 +3178227 256 18336273413975281576 +3286 77 17897163528931856659 +394222 165 18271526489413191074 +458136 41 18337952397884125084 +474 4 18338796844231532504 +5104073 3 18338526249060597841 +59755656 520 18121213449308947932 +621550 34 18187921819876118077 +633830 44 18199186368369351524 +7097593 13 18200585887240404346 +7364860 26 18413108338490295964 +77188 2 18122342372740163740 +81228 2 17042023682594775996 +8988823 20 18336819815213885559 +9709674 26 18335987484827470795 +9841814 1 18265615390353815146 +9999458 23 18410014364520598684 + +> +420.08 +9.31 +5.06 +1.18 +14.4 +2.67 +-0.08 +2.59 +-1.44 +-11.28 +-0.27 +0.06 +-0.74 +-0.6 + +> +884.438 + +> +238.3 + +> +2 +5 +10 + +$$$$ +3374 + -OEChem-09031415193D + + 31 33 0 1 0 0 0 0 0999 V2000 + -3.2560 3.0859 -0.2159 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7336 2.3970 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9855 1.2594 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2703 -0.7833 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1203 -1.3372 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4536 -2.6948 0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8028 -2.7296 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7894 -1.7382 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7567 -0.2302 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1583 -0.3787 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2294 1.0756 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5389 -3.2140 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4872 -1.1208 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9913 0.7456 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0951 0.0676 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2433 1.2786 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0681 2.1918 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4485 2.0219 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5579 0.1034 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2160 -3.3693 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6451 -2.4813 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2285 -3.7396 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6706 -1.6802 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1273 -2.0782 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4605 -3.2870 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9897 -4.2114 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1285 -2.5537 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0546 -2.0439 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0723 0.6299 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6651 3.1966 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9645 1.3204 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 19 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 30 1 0 0 0 0 +M END +> +3374 + +> +0.6 + +> +1 +2 + +> +21 +1 -0.19 +10 -0.14 +11 0.09 +13 -0.05 +14 -0.15 +15 0.03 +16 0.47 +17 -0.15 +18 0.19 +19 0.71 +2 -0.57 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.5 +4 -0.57 +5 -0.57 +6 0.37 +8 0.14 +9 0.1 + +> +1.6 + +> +9 +1 15 anion +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +3 3 4 19 anion +6 5 6 7 8 9 10 rings +6 5 9 11 13 15 16 rings +6 9 10 11 14 17 18 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D2E00000001 + +> +50.1814 + +> +46.139 + +> +10319926 262 18268687542697301000 +10411042 1 17905328785916803074 +10493431 412 18267872692121028513 +10608611 8 18341047505999813912 +10967382 1 18049441439781709681 +11578080 2 16986298645822664723 +12173636 292 18410570673821616436 +12553582 1 17545606011942582038 +12730499 353 17828761743144331821 +13140716 1 18048316940013269354 +13380535 76 18265893562500239871 +13583140 156 14476697298709103486 +138480 1 16968575184461353387 +14178342 30 18262783169039212776 +14223421 5 18124312963517431872 +14790565 3 18122078511056257628 +15309172 13 18338524014770560441 +15442244 35 18408320012701518706 +16752209 62 18409722976068304299 +16945 1 18335143110972488731 +17804303 29 18411144670678660608 +193761 8 18121501512000280900 +19591789 44 18121221974053703858 +20510252 161 18342740744878798289 +20871998 184 18341899652843391631 +21041028 32 17902238037208276483 +21524375 3 18337104540985077127 +22182313 1 18270418086945143326 +23184049 29 18193274319936787304 +2334 1 17761212519671513970 +23388829 49 17116351217760435079 +23402539 116 18199742712678973447 +23419403 2 14689717909914070447 +23558518 356 18187930641854669976 +23559900 14 18341895135629461982 +238 59 17177673820479000717 +25 1 18122059806367305125 +257057 1 17693084584465249279 +2748010 2 18339370638707961126 +3071541 12 17619631276611974729 +3084891 72 18197494013694135896 +3091708 16 9199438396370465625 +335352 9 18265614273804334012 +34934 24 17762335116906683555 +350125 39 18409458006951949913 +352729 6 18338802221203175624 +5104073 3 18410854378477146048 +54173680 148 18336267962902237794 +559249 180 18263924350772575130 +5939293 188 16969979265147130131 +6992083 37 17838634588155692787 +7364860 26 17692811493211855463 +81228 2 18191576660750452849 +84936 182 17695616364591715577 +8809292 202 18408326604938286914 +9709674 26 18341896316191684510 + +> +361.15 +5.55 +3.71 +0.76 +5.1 +0.46 +0.08 +-1.41 +-0.34 +-2.81 +0.5 +-0.1 +0.41 +0.43 + +> +799.159 + +> +194.3 + +> +2 +5 +10 + +$$$$ +3372 + -OEChem-09031415193D + + 56 59 0 0 0 0 0 0 0999 V2000 + 4.7264 -1.7160 0.3908 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4196 4.8643 0.6196 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2117 4.3454 -1.1054 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4027 4.1006 0.8983 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0801 0.5687 1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8966 0.2513 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5847 -0.2312 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9053 -0.9366 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2013 -0.8789 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0663 0.5904 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4151 -0.5684 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2805 0.8997 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7407 -0.0472 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4869 -0.3403 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7417 0.0657 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7714 -0.6132 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9791 0.3012 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7155 0.1393 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0645 -2.2910 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0055 -0.0888 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2900 -2.7600 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2612 1.4761 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0033 -3.2196 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0553 2.5354 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8022 0.9812 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4404 -4.1026 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3284 2.2880 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1567 -4.5518 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3775 -4.9944 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5353 3.9326 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3828 -1.7967 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3862 -1.0779 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8476 1.4766 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3109 -0.2281 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1714 0.2513 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6333 -1.4538 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0967 1.8157 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1004 1.1028 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9456 -0.8987 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5282 0.8168 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3247 0.5037 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6589 -1.1870 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9447 -0.7767 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5631 0.9345 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5874 -1.4266 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9972 0.2418 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8928 1.1731 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2174 -0.5791 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2804 1.7401 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0279 -2.9659 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8033 0.8066 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3903 -4.4685 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9657 3.0943 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8601 0.6981 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3215 -5.2412 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5032 -6.0292 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 54 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 24 2 0 0 0 0 + 22 49 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 51 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 55 1 0 0 0 0 + 29 56 1 0 0 0 0 +M END +> +3372 + +> +1 + +> +1 +33 +23 +36 +13 +42 +40 +9 +16 +22 +18 +26 +34 +30 +14 +2 +8 +35 +27 +38 +37 +28 +5 +10 +32 +6 +29 +31 +39 +25 +19 +21 +20 +11 +24 +4 +7 +41 +12 +3 +15 +17 + +> +37 +1 -0.2 +10 0.27 +11 0.27 +12 0.27 +13 0.27 +15 0.27 +16 0.37 +17 0.28 +18 0.1 +19 0.1 +2 -0.34 +20 0.1 +21 0.1 +22 -0.15 +23 -0.15 +24 -0.14 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.34 +30 1.16 +4 -0.34 +49 0.15 +5 -0.68 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.4 +55 0.15 +56 0.15 +6 -0.81 +7 -0.81 +8 -0.57 +9 0.27 + +> +8.6 + +> +9 +1 5 acceptor +1 5 donor +1 6 cation +1 7 cation +1 8 cation +6 1 8 18 19 20 21 rings +6 18 20 22 24 25 27 rings +6 19 21 23 26 28 29 rings +6 6 7 9 10 11 12 rings + +> +30 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D2C00000001 + +> +81.6168 + +> +45.704 + +> +10162869 55 18270668862460336855 +10165383 225 18260556645392998798 +10411042 1 18051132485004264958 +10816530 23 18048316935686465570 +1100329 8 18267010847483460592 +11505856 67 17040086900983424989 +13533116 47 18336271137574276275 +13583140 156 18336535024359009503 +13785724 45 17983585099920265255 +13955234 65 18409726248933792707 +14400156 188 18335143033912036954 +14565420 104 18341610477174682315 +15475509 84 17761768469213416638 +15483637 11 18050283661500094781 +15950262 2 15623658480284411570 +19319366 153 18272646900293826537 +19427546 62 18338518663230805339 +1979834 28 18187086169648158669 +21049683 271 18188780435905626030 +21130935 74 18335711499636895555 +21344244 78 18199737055689736130 +21792934 111 18113903724751951269 +22033318 11 17771366192412450209 +22122407 14 18129958853237820825 +23559900 14 18336257951776471919 +23845131 108 18192427691451620906 +3178227 256 18408038507865992722 +394071 54 18271814493009463643 +4058900 60 18267039425236440936 +4144715 1 18260836952080809433 +5104073 3 18265617572798179057 +57527573 199 17271701061679236552 +57816373 69 18269277855476733215 +68570916 9 18271807952491618775 +86090 222 17531537486035598131 +8988823 20 18410578349540246775 +9777508 108 17905885134847745178 +9896288 288 17257924327255001840 + +> +578.6 +16.2 +6.3 +1.16 +48.56 +0.93 +0.23 +2.36 +-6.23 +-13.12 +-1.2 +0.96 +0.18 +0.39 + +> +1218.434 + +> +329.1 + +> +2 +5 +10 + +$$$$ +3336 + -OEChem-09031415193D + + 49 51 0 1 0 0 0 0 0999 V2000 + -1.5984 2.3597 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6539 0.4111 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6952 1.4889 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7460 1.3132 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1056 0.6155 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1973 -1.0173 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9737 2.2006 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5440 0.8611 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8236 3.3655 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1086 0.1963 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6145 -1.6438 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3646 1.2118 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3815 -1.6392 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1366 0.3028 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4578 0.2292 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 0.3827 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1967 -2.9520 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6915 1.3982 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0363 -2.9473 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7272 0.9836 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3713 -3.6036 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6610 -0.9301 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9824 -1.0037 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5840 -1.5834 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6436 0.5611 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6580 1.4326 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0627 2.4888 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0860 0.3194 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7547 1.3685 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9805 2.2562 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2440 3.2745 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8560 3.2840 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4267 4.3259 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8565 3.3898 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8907 -0.2736 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2331 -1.1660 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5964 1.5326 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0616 -1.1400 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4422 0.7976 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7753 0.6735 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2421 0.0592 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5086 -3.4613 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9194 1.8619 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 -3.4546 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7604 1.1275 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0445 -4.6215 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3553 -1.3790 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7015 -1.5123 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9933 -2.5427 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 31 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 14 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 18 2 0 0 0 0 + 12 37 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 38 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 23 2 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 +M END +> +3336 + +> +0.8 + +> +1 +20 +35 +45 +39 +31 +49 +50 +7 +36 +30 +2 +11 +43 +28 +42 +37 +41 +24 +48 +40 +23 +29 +14 +22 +18 +6 +38 +4 +25 +32 +47 +12 +9 +27 +10 +17 +13 +5 +21 +16 +33 +46 +8 +15 +19 +26 +34 +44 +3 + +> +38 +1 -0.9 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.29 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +31 0.36 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.14 +6 -0.14 +7 0.41 +8 -0.14 + +> +7 + +> +5 +1 1 cation +1 1 donor +6 5 10 12 16 18 20 rings +6 6 11 13 17 19 21 rings +6 8 14 15 22 23 24 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D0800000001 + +> +70.1583 + +> +25.373 + +> +10074138 170 17978766207318630794 +10366900 7 18412536613950753249 +10616163 171 18408890607665201829 +1100329 8 18122058964469117757 +11488393 25 17772485503460055014 +12422481 6 18264190445233944562 +12596602 18 16951127412413207048 +12788726 201 17901673992481163334 +12839892 36 18261099752001328770 +12930653 34 18339081493136080677 +13140716 1 17976538639145543106 +13402501 40 18411140281438414131 +14178342 30 18262527996168429013 +14251751 93 18343582957953416247 +14787075 74 18059570364309428480 +14790565 3 18336270123751251564 +14866123 147 18338505448318367530 +17349148 13 17676214579928567341 +17980427 23 17530977885697575772 +18681886 176 18260269689732660428 +19591789 44 18339080389587928934 +20028762 73 18199468942409550351 +20197701 30 18412259536962290818 +20261772 1 18340207504553570366 +20681651 13 18200595774951608361 +21033648 29 18201707471075029864 +22393880 68 18268998583036451365 +22956985 138 17752759139676737074 +23559900 14 17907568138819766859 +392239 28 18342739671332159529 +463206 1 18121500426328616623 +469060 322 17970325204727516591 +474229 33 18409730690035094974 +5104073 3 18338799992115065233 +5309563 4 18265340693594990571 +59755656 215 18408318870282721325 +6442390 28 18411136940022423054 +81228 2 18050268560863586716 +9709674 26 18194122911259483663 +9981440 41 18260268538522962203 + +> +488.93 +11.5 +3.62 +1.27 +3.05 +1.59 +-0.16 +-4.85 +-1.24 +-1.92 +-0.08 +0.17 +0.3 +0.81 + +> +1046.319 + +> +268.6 + +> +2 +5 +10 + +$$$$ +3229 + -OEChem-09031415193D + + 40 42 0 0 0 0 0 0 0999 V2000 + -2.1154 2.6499 -0.4619 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9252 2.2611 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2271 1.3101 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6093 -0.8127 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0150 0.1116 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7757 -0.5684 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4852 -1.4794 0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7903 -0.6745 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4879 -1.2155 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8552 0.8073 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9642 -1.1588 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3188 0.7905 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6383 0.3609 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5479 -0.4328 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0289 0.8663 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2340 1.6599 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1283 1.9148 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9319 -2.8059 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4891 1.1357 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8389 -1.2162 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3955 -0.0191 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7323 -3.5675 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8551 0.0828 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3403 -1.9319 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9165 -1.5742 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5522 1.8492 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7517 0.3090 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0881 -0.5842 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3221 -2.1742 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9389 1.2155 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4543 1.4244 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7506 -0.5400 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4711 2.9286 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6224 -3.3785 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0046 -2.7698 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4422 -2.1026 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0195 -3.0580 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6748 -3.6714 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3464 -4.5712 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2022 1.4170 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 19 2 0 0 0 0 + 3 23 1 0 0 0 0 + 3 40 1 0 0 0 0 + 4 23 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 37 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 +M END +> +3229 + +> +0.8 + +> +1 +5 +2 +4 +3 + +> +26 +1 -0.19 +10 0.37 +11 0.27 +12 0.27 +13 0.41 +14 0.41 +15 0.09 +16 0.19 +17 -0.15 +18 0.37 +19 0.47 +2 -0.57 +20 -0.05 +21 0.03 +23 0.71 +3 -0.65 +32 0.36 +33 0.15 +36 0.15 +4 -0.57 +40 0.5 +5 -0.84 +6 -0.9 +7 -0.57 +8 -0.62 +9 0.37 + +> +4.2 + +> +12 +1 2 acceptor +1 21 anion +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +1 6 donor +3 3 4 23 anion +3 7 8 14 cation +6 5 6 9 10 11 12 rings +6 7 14 15 19 20 21 rings +6 8 13 14 15 16 17 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C9D00000001 + +> +66.6836 + +> +61.322 + +> +10090160 65 18186800287861162315 +10616163 171 18411982468669849479 +10906281 52 18187948156662672753 +10967382 1 18408886247693004618 +1100329 8 18265330792940875714 +11488393 25 17772489914302121910 +11578080 2 16807843235937081159 +12107183 9 17622172265395613705 +12236239 1 18131633395944231881 +12553582 1 18337941342764827695 +12596602 18 17561365097528983721 +12839892 36 18265878199513550994 +13140716 1 18263649630813453099 +13583140 156 14045736024374263925 +13836976 161 18334297591015717542 +13862211 1 18334853905545353186 +14178342 30 18122613968986470192 +14787075 74 18342454872108809824 +14790565 3 18411141380407093053 +14863182 85 18336276660490821198 +15196674 1 18410292510180028240 +15927050 60 17619916496552670109 +17349148 13 17966969421892679441 +1813 80 17603878758436446437 +18681886 176 18341325686636141616 +19591789 44 18339078297527204086 +200 152 18413668019894697985 +20028762 73 18272647982504902950 +20645477 70 18335136480038966263 +21054139 6 18270953648308894999 +21197605 99 18193004935573525659 +21267235 1 18409738369568631835 +21421861 104 18044092354668225979 +21673915 165 18412263921849560971 +21709351 56 18335135388864130917 +23402539 116 18413385449506044269 +23559900 14 17834383536646937242 +26918003 58 17675928707374655897 +2871803 45 18334852814101206127 +335352 9 18408887347220476550 +33824 294 18408041788487887810 +34797466 226 16558477498913353624 +34934 24 18337950091755517507 +350125 39 18409730668708620580 +465052 167 17894634755546391890 +474229 33 18409165528184364482 +5104073 3 18263922133867597368 +5486654 2 18339645637232614100 +59755656 215 18335702693624298295 +9709674 26 18263088734297965571 + +> +428.52 +11.23 +2.84 +0.77 +3.44 +1.58 +0.02 +-0.63 +0.73 +-0.84 +-0.43 +0.34 +0.09 +-0.44 + +> +923.278 + +> +235.1 + +> +2 +5 +10 + +$$$$ +3213 + -OEChem-09031415193D + + 33 36 0 0 0 0 0 0 0999 V2000 + -1.4359 1.7331 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2492 -1.2304 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5334 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2385 1.0569 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5347 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9587 -0.4337 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0723 1.5504 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1319 0.6270 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8625 -0.7559 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4934 0.8546 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2682 -2.7022 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8447 -1.5315 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3198 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8707 1.1030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4641 1.0552 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9558 -1.6243 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2247 -1.2993 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7279 -0.0005 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4693 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5377 2.7380 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1034 -3.0584 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0542 -3.3013 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6023 -2.9396 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5035 -2.5596 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8820 3.3201 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8809 3.3195 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3987 3.6159 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2632 2.1144 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7479 2.1023 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8693 -2.7037 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9106 -2.1424 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8032 0.1585 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5136 0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 10 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 16 2 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 33 1 0 0 0 0 +M END +> +3213 + +> +0.4 + +> +1 + +> +23 +1 0.03 +10 -0.15 +11 0.14 +12 -0.15 +13 0.14 +14 -0.15 +15 -0.15 +16 0.16 +17 -0.15 +18 -0.15 +19 0.16 +2 -0.62 +20 0.27 +24 0.15 +28 0.15 +29 0.15 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.15 +5 -0.14 +7 -0.14 + +> +0 + +> +7 +1 1 cation +1 1 donor +1 2 acceptor +5 1 3 4 6 10 rings +6 2 8 9 15 16 19 rings +6 3 4 5 7 8 9 rings +6 6 10 12 14 17 18 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000C8D00000001 + +> +59.3521 + +> +35.726 + +> +10062212 137 18411130342573068963 +10608611 8 18408881854469306349 +10616163 171 18411702123169375887 +10967382 1 18410573968129993414 +11132069 177 18410006624314109250 +11471102 20 18410289216161690901 +11680986 33 18119251906925069914 +11806522 49 18410011056678141085 +12011746 2 18410014346939698678 +12032990 46 18411984628869146086 +12236239 1 17847062199206751543 +12403259 226 18408598184500693317 +13140716 1 18194401314812325433 +13221675 6 18410854360801312775 +13862211 1 18410568479156845674 +14790565 3 18337681930925120004 +15196674 1 18410573989451719174 +15230672 131 13290806466400182755 +15442244 35 18411983529188986137 +15536298 74 18342738541713445376 +16945 1 18266741479312636484 +17804303 29 18410578396304624685 +18186145 218 17676479579885165847 +19591789 44 18338517568235690887 +200 152 18131063844984740303 +20028762 73 18129942420181853871 +20645477 70 18412261714284136215 +21029758 11 18412824689759343857 +21267235 1 18411146822130507639 +21421861 104 17753893805120434483 +221490 88 18263650730488773475 +2334 1 18410855451939121358 +23366157 5 17969499492975361964 +23402539 116 18342730819641991142 +23463225 33 18409449180561586820 +23558518 356 17683801390823096554 +23559900 14 18340763823230727504 +2748010 2 18339073800981236412 +2871803 45 18335135367204593223 +335352 9 18338798905878566765 +34934 24 18337947866777965319 +350125 39 18410016571954648041 +4214541 1 18410856534271204741 +5104073 3 18411419509698726393 +537710 114 18409454687089643884 +69090 78 18341610438330377702 +7364860 26 18268992153782158416 +8809292 202 18260553346325533923 +9709674 26 18337394949662802451 +9981440 41 17401198370901412280 + +> +381.05 +8.22 +2.54 +0.61 +2.11 +0.34 +0 +-1.09 +0 +-0.73 +0 +0.01 +0 +0 + +> +874.744 + +> +198.6 + +> +2 +5 +10 + +$$$$ +3198 + -OEChem-09031415193D + + 39 41 0 1 0 0 0 0 0999 V2000 + 2.6426 -0.1559 -2.6541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8149 -3.7797 0.6805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2144 -2.3560 0.4727 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2235 0.4157 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5577 3.2036 0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1627 5.1123 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1005 0.8583 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4187 2.0481 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0438 -0.3085 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6078 -0.6331 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7697 -0.8175 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1567 -0.8502 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0011 -1.0607 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6214 3.4465 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8009 4.2185 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6301 -1.8951 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0170 -1.9276 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7536 -2.4501 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0522 4.6373 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2243 -2.0753 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0808 -0.4464 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5271 -2.4759 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3838 -0.8468 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6070 -1.8616 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1061 1.2500 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2969 1.7893 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4530 2.3854 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5537 -0.2864 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0357 -1.5151 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5820 -0.4688 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0450 2.7854 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6816 4.2616 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2055 -2.3039 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1008 -2.3522 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9583 5.1760 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3916 -2.5599 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9199 0.3471 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6860 -3.2676 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2154 -0.3588 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 15 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 20 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 37 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 39 1 0 0 0 0 +M END +> +3198 + +> +0.8 + +> +1 +31 +25 +63 +6 +43 +27 +32 +26 +53 +60 +45 +42 +22 +35 +12 +33 +9 +56 +55 +18 +4 +59 +37 +14 +58 +20 +48 +57 +23 +73 +47 +61 +2 +8 +36 +41 +17 +29 +7 +24 +51 +44 +30 +69 +46 +68 +11 +66 +38 +10 +16 +34 +13 +15 +72 +28 +21 +67 +5 +64 +62 +3 +39 +71 +54 +19 +50 +52 +65 +40 +49 +70 + +> +34 +1 -0.18 +10 0.42 +11 0.18 +12 -0.15 +13 -0.14 +14 -0.3 +15 0.04 +16 -0.15 +17 -0.15 +18 0.18 +19 0.08 +2 -0.18 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.18 +3 -0.18 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.56 +5 0.05 +6 -0.57 +7 0.42 +8 0.26 +9 -0.14 + +> +6 + +> +5 +1 4 acceptor +3 5 6 15 cation +5 5 6 14 15 19 rings +6 13 20 21 22 23 24 rings +6 9 11 12 16 17 18 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C7E00000001 + +> +55.0388 + +> +25.373 + +> +10074138 170 17688843377527919658 +121448 382 17478313245985884204 +12160290 23 17770233660290007397 +12293681 160 17901980700554190900 +12403259 226 18334568075677578423 +12553582 1 18340220616967711171 +12707595 3 18410292553304372367 +12788726 201 18265624190757596470 +13009979 54 18189342273051008638 +13052359 8 17835235641110313740 +13134695 92 18339350954846489711 +13140716 1 18342453690956101105 +13533116 47 18191870231336893907 +13583140 156 18192423298264514919 +13681431 1 18270678800076039344 +13878862 14 18194945556985522965 +13911987 19 17900285262266985196 +13955234 65 18050573134032198515 +14114211 80 17109614502140085765 +14251757 5 18192430775306237181 +14866123 147 17618215109709411963 +15042514 8 18123754158143842385 +15842332 3 17826257111400551678 +17868525 174 18411417345752932137 +1813 80 18130517387115366287 +20369508 70 18336824303149196239 +20832881 197 18334574629681958835 +21033648 29 16702028526414309923 +21049683 271 18189059865997758276 +21120745 212 18339656529465193500 +21344244 78 18200582722361191483 +21524375 3 17045130356308566484 +22033318 11 17911838806187430339 +23559900 14 18264763436762881131 +23598288 3 17829917350895946120 +23845131 108 17113248400521653491 +266924 1 18116734936579648742 +3091708 16 9426284171967136305 +3380486 145 17838573981982305806 +59025328 239 17555970876055592471 +6086070 43 18337658764641067495 +621550 5 18113332007873019135 +6442390 28 17111853124444707353 +6786 2 17255969390520567716 +77188 2 18410290315557455920 +81228 2 18127406757014289000 +9841814 1 18340771554097948619 + +> +483.69 +9.34 +6.41 +1.48 +9.21 +11.05 +0.67 +-15.08 +-0.42 +-0.77 +-1.95 +-1.17 +-0.21 +-0.56 + +> +1014.881 + +> +276.6 + +> +2 +5 +10 + +$$$$ +3117 + -OEChem-09031415193D + + 36 35 0 0 0 0 0 0 0999 V2000 + 0.4366 1.2142 1.2884 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8853 1.8943 -0.1414 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5634 2.5308 -0.3252 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6488 -0.3234 -2.1124 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5434 -0.1632 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6357 -0.1810 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8015 -0.4383 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9367 -1.3544 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2272 -1.4485 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3346 0.4304 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5581 -0.8371 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4356 -1.5801 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6009 -2.6279 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3965 1.4063 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9458 1.1106 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4921 0.3674 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4470 0.4443 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3435 -1.2319 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8456 -1.3027 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1855 -2.2267 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3077 -1.4253 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1093 -1.5701 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7966 -0.3597 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6350 0.9357 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9492 -1.7441 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0384 -0.0477 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5095 -1.0318 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5209 -1.7229 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2034 -0.7335 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9710 -2.4744 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5235 -2.6888 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7480 -2.5581 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0549 -3.5632 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9699 2.2202 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1487 0.9069 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9078 1.8475 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 16 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 +M END +> +3117 + +> +0.8 + +> +1 +182 +46 +170 +164 +38 +95 +112 +56 +33 +127 +18 +16 +35 +61 +40 +19 +185 +6 +138 +51 +47 +34 +125 +111 +159 +2 +171 +80 +99 +142 +167 +67 +135 +173 +162 +116 +63 +82 +49 +55 +86 +42 +69 +77 +75 +37 +50 +48 +140 +28 +22 +4 +78 +45 +100 +53 +70 +9 +184 +87 +186 +169 +166 +120 +165 +152 +73 +172 +133 +131 +90 +41 +11 +62 +59 +168 +108 +52 +3 +181 +122 +106 +60 +145 +36 +141 +134 +76 +115 +17 +143 +44 +84 +119 +81 +158 +160 +117 +183 +149 +23 +161 +155 +118 +130 +27 +7 +10 +146 +97 +79 +150 +129 +64 +92 +126 +180 +156 +15 +113 +30 +93 +29 +20 +31 +114 +39 +32 +157 +54 +65 +109 +68 +137 +178 +21 +71 +174 +148 +105 +89 +96 +132 +154 +74 +12 +25 +128 +176 +123 +144 +88 +175 +153 +139 +124 +58 +91 +177 +72 +151 +107 +94 +85 +104 +66 +83 +102 +110 +43 +98 +103 +24 +14 +8 +5 +57 +13 +101 +26 +121 +147 +163 +179 +136 + +> +12 +1 -0.14 +10 0.3 +15 0.58 +16 0.58 +2 -0.14 +3 -0.38 +4 -0.38 +5 -0.66 +6 -0.66 +7 0.3 +8 0.3 +9 0.3 + +> +9 + +> +2 +1 3 acceptor +1 4 acceptor + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C2D00000001 + +> +26.3148 + +> +10.149 + +> +12400797 292 18336549416752239128 +12553582 1 18336538322471632610 +12596599 1 18272100404212592298 +12633257 1 18338510846616946211 +12932764 1 18040990735160439957 +14251739 40 13470130609932960773 +14251745 187 17829325035882032538 +15375462 189 18186800253406264386 +16752209 62 18056476149858271281 +18186145 218 18334572455821475020 +18522851 12 18260265239681876443 +19422 9 18271811279878002181 +20442098 301 17986383597667948759 +20645477 70 18269826674538266063 +23559900 14 17987808397270706663 +23598291 2 18411705412808434613 +351380 180 13973678374248572969 +58051976 378 18048311446929653284 + +> +334.71 +7.4 +2.56 +1.82 +2.22 +0.06 +0.08 +-0.85 +0.12 +0.2 +-0.34 +-1.18 +-0.74 +-0.73 + +> +578.367 + +> +225 + +> +2 +5 +10 + +$$$$ +2993 + -OEChem-09031415193D + + 74 77 0 0 0 0 0 0 0999 V2000 + 6.9190 -0.5312 0.6500 N 0 3 0 0 0 0 0 0 0 0 0 0 + -6.8995 -0.4892 -0.6655 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.6087 -0.5436 -1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -10.5758 -0.7075 1.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5659 -0.7320 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5434 -0.6609 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9749 -0.7220 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9283 -0.7077 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0833 -0.7192 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0358 -0.5911 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4689 -0.6843 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4426 -0.5356 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6051 -0.6002 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5865 -0.4850 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4475 0.6635 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4809 0.6734 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5292 -1.6948 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4543 -1.6845 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7023 0.7031 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7331 0.6430 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7610 -1.7149 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6810 -1.7733 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3508 -0.5078 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3240 -0.6015 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7659 1.8479 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8558 1.8934 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8799 -2.9805 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7485 -2.9312 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2503 1.9502 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3365 1.8569 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3257 3.0774 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4699 3.0892 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5639 3.1289 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7063 3.0714 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4631 0.1171 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4410 -1.6417 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4384 -1.4970 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4365 0.2641 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0835 0.1642 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0938 -1.5971 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0218 0.1136 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0468 -1.6442 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9631 0.1535 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9955 -1.6118 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8766 0.3111 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9733 -1.4459 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5859 -1.5566 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5214 0.1854 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5017 0.3480 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5678 -1.3893 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4883 0.2355 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5740 -1.4546 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5203 -1.3254 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5070 0.3673 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2603 -2.6563 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1355 -2.7404 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7884 1.8946 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8841 1.9938 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8956 -3.1069 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8627 -3.0830 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4328 -3.8328 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7687 -3.0402 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7235 -2.9910 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2559 -3.8156 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2096 2.0495 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2969 1.9025 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7937 3.9980 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9821 4.0374 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9949 4.0895 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1798 4.0059 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0452 -1.4383 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0892 0.2971 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.9698 -1.6246 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.0931 0.1046 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 17 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 18 2 0 0 0 0 + 3 23 1 0 0 0 0 + 3 71 1 0 0 0 0 + 3 72 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 73 1 0 0 0 0 + 4 74 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 35 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 37 1 0 0 0 0 + 6 38 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 39 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 41 1 0 0 0 0 + 8 42 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 43 1 0 0 0 0 + 9 44 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 45 1 0 0 0 0 + 10 46 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 47 1 0 0 0 0 + 11 48 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 49 1 0 0 0 0 + 12 50 1 0 0 0 0 + 13 51 1 0 0 0 0 + 13 52 1 0 0 0 0 + 14 53 1 0 0 0 0 + 14 54 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 25 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 26 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 29 2 0 0 0 0 + 20 24 1 0 0 0 0 + 20 30 2 0 0 0 0 + 21 23 2 0 0 0 0 + 21 55 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 56 1 0 0 0 0 + 25 31 1 0 0 0 0 + 25 57 1 0 0 0 0 + 26 32 1 0 0 0 0 + 26 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 27 61 1 0 0 0 0 + 28 62 1 0 0 0 0 + 28 63 1 0 0 0 0 + 28 64 1 0 0 0 0 + 29 33 1 0 0 0 0 + 29 65 1 0 0 0 0 + 30 34 1 0 0 0 0 + 30 66 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 67 1 0 0 0 0 + 32 34 2 0 0 0 0 + 32 68 1 0 0 0 0 + 33 69 1 0 0 0 0 + 34 70 1 0 0 0 0 +M CHG 2 1 1 2 1 +M END +> +2993 + +> +1 + +> +1 +48 +365 +331 +328 +8 +121 +154 +149 +123 +127 +141 +311 +82 +2 +17 +282 +246 +367 +76 +294 +39 +247 +101 +12 +291 +262 +342 +88 +10 +173 +108 +360 +238 +110 +32 +15 +158 +355 +201 +225 +34 +233 +314 +16 +312 +321 +37 +292 +18 +159 +73 +243 +24 +204 +346 +181 +36 +279 +351 +5 +275 +6 +182 +326 +320 +336 +63 +130 +42 +307 +25 +67 +259 +284 +38 +75 +256 +122 +118 +348 +66 +98 +40 +281 +340 +4 +57 +318 +319 +133 +285 +178 +228 +227 +162 +28 +255 +305 +334 +13 +156 +200 +260 +239 +203 +221 +185 +104 +144 +132 +33 +272 +363 +179 +64 +7 +155 +126 +153 +11 +3 +335 +276 +103 +287 +140 +23 +366 +90 +79 +347 +186 +337 +226 +324 +50 +332 +229 +163 +99 +105 +308 +49 +345 +59 +237 +53 +51 +47 +100 +252 +341 +245 +289 +343 +97 +352 +364 +58 +114 +84 +180 +71 +230 +106 +206 +143 +22 +189 +197 +31 +358 +92 +157 +277 +128 +69 +119 +338 +95 +117 +184 +152 +60 +296 +273 +190 +195 +304 +120 +134 +138 +124 +302 +192 +299 +339 +270 +89 +290 +344 +359 +145 +357 +329 +78 +74 +168 +196 +44 +56 +236 +94 +80 +171 +55 +113 +301 +264 +231 +242 +212 +300 +177 +208 +258 +222 +250 +278 +309 +161 +62 +361 +175 +266 +43 +267 +109 +213 +214 +315 +274 +174 +87 +19 +27 +234 +115 +29 +354 +21 +297 +194 +286 +131 +148 +218 +298 +160 +83 +111 +72 +224 +205 +169 +96 +295 +135 +202 +209 +166 +129 +188 +147 +325 +150 +41 +251 +137 +333 +271 +353 +112 +30 +219 +61 +187 +9 +268 +198 +210 +165 +280 +167 +322 +261 +269 +85 +306 +35 +293 +362 +77 +316 +139 +350 +254 +220 +215 +20 +54 +207 +142 +232 +263 +265 +240 +241 +164 +52 +327 +146 +216 +253 +70 +26 +288 +330 +283 +136 +102 +303 +193 +170 +248 +93 +183 +223 +172 +45 +249 +125 +68 +235 +244 +65 +176 +257 +14 +199 +211 +317 +91 +46 +107 +349 +356 +313 +86 +191 +310 +151 +81 +323 +116 +217 + +> +38 +1 -0.21 +13 0.49 +14 0.49 +15 0.36 +16 0.36 +17 0.22 +18 0.22 +2 -0.21 +21 -0.15 +22 -0.15 +23 0.1 +24 0.1 +25 -0.15 +26 -0.15 +27 0.14 +28 0.14 +29 -0.15 +3 -0.9 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 -0.15 +4 -0.9 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +65 0.15 +66 0.15 +67 0.15 +68 0.15 +69 0.15 +70 0.15 +71 0.4 +72 0.4 +73 0.4 +74 0.4 + +> +11 + +> +8 +1 3 cation +1 3 donor +1 4 cation +1 4 donor +6 1 15 17 19 21 23 rings +6 15 19 25 29 31 33 rings +6 16 20 26 30 32 34 rings +6 2 16 18 20 22 24 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000BB100000001 + +> +128.1444 + +> +40.657 + +> +10162869 55 8862937295745125830 +11061554 47 18114456834228630044 +11181472 205 18271528585541873858 +11966995 178 18409451385050785382 +12013929 94 18337109081594535283 +12082328 90 18411412921883993191 +12089408 11 18410289211708883687 +12144603 126 18410573985151490119 +12522641 33 18412543197645826223 +12539765 74 18343301453260861046 +12559415 86 17988093196657443196 +13947947 74 18333729122672840834 +14118638 360 15769785614902763142 +14428016 248 18408042918079974365 +15145343 6 18202562895257534427 +15530121 191 18114453509560303948 +15840311 113 18334296496627368660 +1754911 235 18410009944682551190 +17686467 74 17894910741987745973 +21772524 286 18268710498786820737 +22164985 6 17418369220516108643 +232437 2 18410575084674219554 +437795 160 7925911469560191911 +45270241 37 18413109464421061454 +4625314 4 18343582958375760070 +67123 10 18334575750109019667 +9962374 69 14851892499520183055 + +> +679.78 +51.8 +3.31 +1.04 +0.89 +2.02 +0 +12.25 +-0.19 +-0.12 +-0.03 +0.04 +-0.17 +-1.67 + +> +1448.415 + +> +374.8 + +> +2 +5 +10 + +$$$$ +2955 + -OEChem-09031415193D + + 29 30 0 0 0 0 0 0 0999 V2000 + -0.0023 1.6190 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0238 2.3500 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0612 2.3490 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8311 -1.8505 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8207 -1.8584 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4201 0.5999 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4354 0.5819 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9854 0.1926 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9783 0.1896 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9876 0.1932 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9805 0.1899 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1182 -0.6214 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1098 -0.6263 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1203 -0.6206 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1119 -0.6258 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6856 -1.0280 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6766 -1.0339 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5561 0.4927 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5466 0.4912 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5607 0.4906 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5512 0.4882 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5486 -0.9333 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5395 -0.9390 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5523 -0.9324 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5432 -0.9386 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2419 -2.1455 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2435 -2.1449 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2302 -2.1554 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2316 -2.1549 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 25 1 0 0 0 0 +M END +> +2955 + +> +0.6 + +> +1 + +> +29 +1 1.32 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.1 +17 0.1 +18 0.15 +19 0.15 +2 -0.65 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.4 +27 0.4 +28 0.4 +29 0.4 +3 -0.65 +4 -0.9 +5 -0.9 +6 -0.01 +7 -0.01 +8 -0.15 +9 -0.15 + +> +2 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 cation +1 4 donor +1 5 cation +1 5 donor +6 6 8 10 12 14 16 rings +6 7 9 11 13 15 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000B8B00000001 + +> +51.6303 + +> +40.612 + +> +10498660 4 11386363759810649263 +10618630 7 18412829062225649822 +11046707 91 18340769247774175294 +11543360 7 15719397251885759350 +11578080 2 18410564089553284164 +11640471 11 9078836208340735513 +122479 349 9799396841725337330 +12251169 10 15697999638896415053 +12363563 72 18409448089539692743 +12507560 40 14907910335847194378 +12633257 1 15626219143295580915 +12707595 3 18260546761818564705 +12892183 10 15769785614902574730 +13296908 3 18410567392382205877 +14252887 29 18341044224359826992 +14341114 328 15051447266595864523 +15342168 16 9727639405909306787 +1741750 31 9871454427215645756 +1798214 55 9799695912903816227 +1813 80 18341908384643747484 +18186145 218 11891330911569046696 +193927 3 18410583880761837090 +19765921 60 8574439690495612981 +19862831 5 16226047781900903394 +200 152 17458350710682395914 +20112054 13 10735875079825805458 +20361792 2 18409166627579902413 +20388580 30 18261678172168591261 +20645477 70 18116428335796466031 +20671657 53 17967534566832806644 +20871999 31 16732982011923428159 +21713013 43 16878230843664005435 +21731228 192 12751234804935721012 +21731516 1 18410580586521706689 +22646028 28 18410575084668678471 +23402539 116 18334578989020529178 +23402655 69 14345791621912229150 +23403322 49 18260827059874418714 +23557571 272 17458891734438044076 +25 1 12829486996155869100 +27216 239 11239701003224404903 +3082319 5 15719389525207789411 +3286 77 17846495937369497154 +4028521 119 12612753518793669655 +465052 167 18264499541140203375 +5262128 65 16081378439885690134 +633830 44 11170179926650638483 +7097593 13 15338838638287302550 +7970288 3 18410577283687490759 +81228 2 18198060266098242953 +83771 10 18413111658078106900 +90316 7 16415488159795090033 + +> +332 +8.1 +1.89 +1.47 +0.08 +0.73 +0 +-6.89 +0 +-0.01 +0 +0 +0.18 +0.02 + +> +702.794 + +> +186.3 + +> +2 +5 +10 + +$$$$ +2913 + -OEChem-09031415193D + + 43 46 0 0 0 0 0 0 0999 V2000 + -4.0233 -0.2293 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2581 -0.0937 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1513 1.1116 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9947 -1.4054 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2816 1.0389 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1309 -1.3816 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0734 -0.0057 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8595 -1.2558 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6882 1.3367 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1268 -0.2549 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7203 -1.4864 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5115 1.6747 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7705 -2.2164 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4734 2.2803 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8658 -0.5635 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7773 0.7756 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4396 -2.6936 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0663 2.9657 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5031 -3.4007 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0446 3.5502 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3349 -3.6409 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8382 3.8941 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6922 2.0814 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5777 1.1416 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4090 -1.5786 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4047 -2.2850 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8705 1.1676 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9647 1.8780 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7032 -2.3120 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7121 -1.3677 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7087 -1.1771 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8177 0.5748 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7764 -0.1866 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1492 -2.0443 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1092 2.0293 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1020 -1.0430 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9487 1.2788 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0983 -2.9081 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6915 3.2622 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4264 -4.1313 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8751 4.2659 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9047 -4.5638 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2826 4.8833 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 2 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 19 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 40 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 +M END +> +2913 + +> +0.6 + +> +1 +2 + +> +32 +1 -0.81 +10 0.27 +11 0.03 +12 0.03 +13 -0.15 +14 -0.15 +15 -0.18 +16 -0.18 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.28 +20 -0.15 +21 -0.15 +22 -0.15 +3 0.14 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.14 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +5 0.27 +6 0.27 +7 -0.06 +8 0.03 +9 0.03 + +> +1 + +> +5 +1 1 cation +6 1 2 3 4 5 6 rings +6 8 11 13 17 19 21 rings +6 9 12 14 18 20 22 rings +7 7 8 9 11 12 15 16 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000B6100000001 + +> +85.3812 + +> +25.388 + +> +10906281 52 17759200095850596908 +11578080 2 16588852499857457935 +12422481 6 18195781035002808208 +12714826 92 17550105862074364662 +12716301 132 17040329338875287466 +12788726 201 17685509649540831482 +13140716 1 18194687192236015665 +13681431 1 18266478536803387922 +14022347 108 17756981212533736625 +14223421 5 18261672679390599169 +14363568 33 18411978049179897264 +14790565 3 18339080497094512712 +14817 1 12143120255450954064 +14955137 171 18411704305096651792 +15906896 17 17183069579086394710 +1601671 61 18412262826875474288 +16945 1 18267563819162249300 +17357779 13 17621012293070450813 +19591789 44 18265892643625255940 +20510252 161 17331675748144225982 +20600515 1 17536013485907374116 +20739085 24 18412539890910261794 +21524375 3 17831017192951776333 +21731228 192 17977102684384437137 +21756936 100 16668816978464680356 +23419403 2 17195976295039652928 +23557571 272 17619903960149723126 +23558518 356 17691401232579836326 +23559900 14 18410581673929167415 +2748010 2 17622122856128685240 +3091708 16 9143660171287712695 +3380486 145 17769058312530142142 +3610482 184 16379464018595847156 +4409770 3 17400073072189159615 +576247 118 18124030126824766966 +5845 1 10990632486564023180 +6287921 2 18341610485648981451 +6442390 28 17764611088938781139 +6786 2 17327514491654170448 +7097593 13 18341610400181866563 +7364860 26 18411987978780113229 +81228 2 17547006329978486348 +9841814 1 18113904827740511595 + +> +447.77 +5.47 +4.95 +1.54 +9.74 +1.36 +-0.26 +-1.7 +-2.39 +-5.58 +1.67 +-0.6 +0.05 +0.36 + +> +987.814 + +> +235.4 + +> +2 +5 +10 + +$$$$ +2812 + -OEChem-09031415193D + + 42 45 0 0 0 0 0 0 0999 V2000 + 0.6462 -0.1889 2.7630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4392 -0.0896 -1.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1342 -0.9044 -3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1541 0.0030 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9178 -1.1183 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4994 -0.0743 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7245 1.3132 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2608 -1.1960 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 -1.8700 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4572 0.9030 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1559 2.2192 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8001 -1.1236 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9290 1.3563 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1081 0.8548 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0359 -1.1218 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5572 0.3259 -3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1925 -2.1817 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2889 -2.8556 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7156 0.8308 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9185 3.3566 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0584 -1.1959 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6916 2.4937 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7066 -3.0115 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0162 -0.2187 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1863 3.4938 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1690 -1.7775 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2603 1.7234 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7947 2.1549 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1444 -1.9664 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3473 0.6113 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3329 1.8223 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4033 -2.0052 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5086 0.7753 -4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5290 -2.3156 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7052 -3.4900 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4633 1.5887 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5303 4.1312 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3008 -2.0242 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6774 2.6027 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4356 -3.7760 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9979 -0.2782 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7807 4.3787 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 15 2 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 10 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 17 2 0 0 0 0 + 9 18 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 21 2 0 0 0 0 + 12 29 1 0 0 0 0 + 13 22 2 0 0 0 0 + 13 30 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 36 1 0 0 0 0 + 20 25 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 25 42 1 0 0 0 0 +M END +> +2812 + +> +0.8 + +> +1 +3 +2 + +> +42 +1 -0.18 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.3 +15 0.04 +16 0.08 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.05 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.69 +40 0.15 +41 0.15 +42 0.15 +5 -0.14 +6 -0.14 +7 -0.14 +8 0.18 +9 -0.15 + +> +4 + +> +5 +3 2 3 15 cation +5 2 3 14 15 16 rings +6 5 8 9 17 18 23 rings +6 6 10 12 19 21 24 rings +6 7 11 13 20 22 25 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AFC00000001 + +> +138.3281 + +> +25.374 + +> +11578080 2 15327494933800213009 +12082328 90 8179246101282221763 +12592029 89 10303517417007518432 +133893 2 10623956130895553887 +14787075 74 13119416311146451556 +14817 1 12933481017544566340 +14863182 85 12509080211276818188 +16945 1 13360170470673348165 +17980427 26 13023323409862232877 +19765921 60 11891921370830333275 +20600515 1 12311329308262301389 +20602899 9 17257046860529181052 +22149856 69 15677642305667945455 +25222932 49 15006052851645373471 +376196 1 11425268239292675595 +513532 50 8132574296897237187 +57527452 28 16378072642184687697 +81228 2 16477954971401907993 +9981440 41 13728609060604177542 + +> +506.4 +4.38 +3.6 +3.24 +3.89 +1.19 +3.56 +-1 +-2.43 +-4.2 +-1.55 +0.96 +-0.13 +0.41 + +> +1139.277 + +> +265.5 + +> +2 +5 +10 + +$$$$ +2801 + -OEChem-09031415193D + + 45 47 0 0 0 0 0 0 0999 V2000 + 4.8378 -1.0542 -1.4359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2091 -0.2626 -0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0534 3.9753 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0906 0.7185 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9936 -0.7504 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5369 -0.7066 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0715 -1.5197 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2041 -0.5128 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0721 -1.3577 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0559 -0.8398 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4152 2.0592 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4546 2.6787 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2034 -0.6816 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3883 -1.0208 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3083 -1.8831 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3806 -1.2701 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4166 -1.1872 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7017 -1.4493 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4686 -1.7953 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1988 -1.5731 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3864 3.8368 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8631 4.5958 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5064 0.3502 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0614 0.9535 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4533 -2.5460 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3326 -1.4143 3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8153 -0.5776 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8363 0.5133 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4712 2.7583 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4428 1.9270 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5225 2.0099 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4697 2.7970 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2298 -0.2464 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0275 -0.9718 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3685 -2.3648 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7832 -1.3725 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3300 -1.6921 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3965 -2.2031 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2191 -1.9067 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1446 3.6065 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4194 3.0751 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7075 4.7875 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5081 5.5931 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9759 3.9972 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8538 4.7333 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 +M END +> +2801 + +> +0.8 + +> +8 +16 +1 +17 +18 +7 +14 +10 +3 +5 +9 +13 +4 +11 +15 +12 +2 +6 + +> +28 +1 -0.18 +10 -0.14 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.18 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.27 +22 0.27 +3 -0.81 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.37 +5 0.1 +6 0.1 +7 0.14 +8 0.14 +9 -0.14 + +> +4.6 + +> +5 +1 2 cation +1 3 cation +6 5 9 13 15 17 19 rings +6 6 10 14 16 18 20 rings +7 2 5 6 7 8 9 10 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AF100000008 + +> +85.4742 + +> +25.387 + +> +10165383 225 16527839770951606397 +10764073 3 13708717005799139863 +1100329 8 18265050232719034717 +11112662 9 17401493641360296557 +11578080 2 17630027266811966850 +12788726 201 18192710042659129933 +13134695 92 18338236071715117615 +13681431 1 18336829804743508436 +14617773 55 17825101511193450442 +14713325 29 17983018847711746478 +14787075 74 18189058758238814396 +14955137 171 18267045970935385495 +15906896 17 17905604398183130331 +16945 1 17095813195178686023 +17876694 64 17845954986343866387 +1813 80 18202563990342578798 +21041028 32 18338252508439291293 +21731228 192 17184747992155348808 +22112679 90 18198367128868642029 +23419403 2 17899378082788982628 +23557571 272 18120909760344403954 +23559900 14 17387977723267357247 +2748010 2 16376100539089360099 +35225 105 17832428600904670408 +3610482 184 17394213896033944126 +394222 165 17483405501114006975 +474 4 17766557237231084905 +495365 180 17824802672307696567 +59554788 248 11383827216718601799 +6438718 38 18050304569352522792 +6442390 28 17336468540963215889 +6786 2 17114103824662408113 +81228 2 18046341933661786028 +9981440 41 13985243145298275266 + +> +444.66 +6.22 +4.45 +1.99 +1.86 +9.56 +0.13 +-6.21 +-1.97 +-0.1 +1.76 +-0.1 +-0.48 +-0.52 + +> +933.824 + +> +251 + +> +2 +5 +10 + +$$$$ +2798 + -OEChem-09031415193D + + 60 60 0 0 0 0 0 0 0999 V2000 + 8.6902 -1.2004 0.6431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5190 1.6814 0.1238 N 0 3 0 0 0 0 0 0 0 0 0 0 + -2.2092 0.4113 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0342 1.6122 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6041 1.9838 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1528 2.8574 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6820 0.4846 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6387 0.5072 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5004 -0.7896 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8531 3.2640 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0835 2.5875 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1348 0.4326 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9528 -0.6763 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8683 -0.6447 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7194 -1.9763 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3270 -0.7847 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1620 -1.8776 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9170 -3.1788 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2849 -0.0269 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7184 -1.6709 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6341 -0.1552 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0676 -1.7993 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0254 -1.0414 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7735 -0.3909 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0591 0.1415 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4388 2.5927 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0246 1.3243 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2720 1.1238 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6510 2.1737 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5613 3.7586 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1686 3.0371 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1939 1.2758 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8008 0.7077 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2200 -0.4775 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5679 0.6641 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4784 -1.0324 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0171 -1.6239 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2635 4.1582 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2234 3.2108 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9475 3.4570 -2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6641 1.7191 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0695 2.5154 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5349 3.4425 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2640 0.2365 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5990 1.4080 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9749 -0.4390 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4447 0.1510 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7773 -0.4278 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3724 -1.6138 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2133 -2.8054 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7131 -2.2042 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6807 -1.0662 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1731 -1.6335 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4418 -4.0044 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9462 -3.0855 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9512 -3.4373 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9918 0.6684 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9811 -2.2649 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3695 0.4420 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3579 -2.4934 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 44 1 0 0 0 0 + 12 45 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 46 1 0 0 0 0 + 13 47 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 48 1 0 0 0 0 + 14 49 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 50 1 0 0 0 0 + 15 51 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 52 1 0 0 0 0 + 17 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 18 55 1 0 0 0 0 + 18 56 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 57 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 58 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 59 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 60 1 0 0 0 0 +M CHG 1 2 1 +M END +> +2798 + +> +1.2 + +> +3 +56 +88 +4 +6 +48 +45 +84 +42 +1 +52 +50 +47 +102 +36 +89 +24 +59 +15 +98 +81 +46 +28 +99 +25 +75 +95 +71 +13 +32 +18 +33 +73 +103 +2 +14 +101 +49 +80 +60 +30 +83 +85 +94 +16 +20 +74 +93 +39 +23 +87 +65 +92 +72 +64 +31 +26 +91 +12 +22 +37 +76 +78 +79 +90 +69 +41 +51 +62 +35 +10 +70 +53 +66 +5 +8 +29 +63 +86 +105 +77 +9 +54 +17 +40 +38 +97 +19 +44 +57 +58 +7 +96 +55 +68 +67 +11 +82 +43 +34 +104 +100 +21 +27 +61 + +> +17 +1 -0.18 +14 0.14 +16 -0.14 +19 -0.15 +2 -1.01 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.18 +3 0.5 +4 0.5 +5 0.5 +57 0.15 +58 0.15 +59 0.15 +6 0.5 +60 0.15 + +> +13 + +> +4 +1 18 hydrophobe +1 2 cation +5 7 9 13 15 17 hydrophobe +6 16 19 20 21 22 23 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AEE00000003 + +> +57.1836 + +> +20.297 + +> +10 15 12031792478978986671 +106641 1 17988639714651669354 +10753850 27 18408884057903417859 +11297750 10 18341321276180567161 +13073987 5 17845654721391825646 +13631057 29 18409728435003314955 +13673619 4 18131630097367391441 +14068700 675 18412830200751140817 +14150022 121 16917077620613292473 +15183329 4 15213013843271961343 +15461852 350 18114185186442417878 +15690457 1 18334855022221409034 +20771845 65 18340490075375449185 +21095123 293 11959732689696410522 +21130935 74 18198623225754487098 +21315759 148 17346044347001438220 +21360443 89 18411412926047214922 +21585482 111 9870932159805538267 +22224240 67 13614243681407331357 +23389318 12 18187090576775227734 +23524908 199 12685356445382884042 +23569917 315 18339928100754520742 +2838139 119 10809346676266952707 +474113 269 15213563574334028202 +5219985 9 18411421730851114081 +59682541 35 17846774127118440346 +59682541 52 14201382868457886834 +5969126 39 17968096387231331189 +77188 2 18271809077341320065 + +> +470.22 +25.74 +3.39 +1.33 +3.7 +1.46 +-0.26 +-31.94 +-0.18 +6.43 +-0.16 +-0.07 +1.17 +-1.73 + +> +902.937 + +> +290 + +> +2 +5 +10 + +$$$$ +2794 + -OEChem-09031415193D + + 55 59 0 0 0 0 0 0 0999 V2000 + -6.7741 2.8684 -0.5717 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3273 -1.3447 -1.0583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1418 -0.7641 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1115 -2.4931 0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2159 1.1158 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0966 2.8856 0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8510 -0.2176 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2660 -1.2040 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3098 -2.1902 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5253 1.0867 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8550 1.6108 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1814 -3.0176 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9513 0.6196 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6456 -0.6813 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2426 0.0998 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5717 -2.8027 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0858 3.7158 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3285 -4.4122 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9298 0.5621 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6517 0.4964 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7060 -4.1926 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5847 -4.9976 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4240 0.5339 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1294 5.0260 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3378 3.9434 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0214 1.4173 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7433 1.3516 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4282 1.8120 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6057 0.8001 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4653 -0.3205 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8099 0.2210 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6695 -0.8997 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8418 -0.6289 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3545 1.7492 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4121 -1.4398 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4774 -2.2150 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9837 3.3598 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4565 -5.0511 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2875 2.0464 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6228 0.2617 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1263 0.1446 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6886 -4.6435 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6869 -6.0784 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3025 4.8453 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7402 5.6846 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0043 5.5608 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2108 4.5878 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5181 3.0100 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5217 4.4317 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5453 1.7685 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0487 1.6512 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5948 1.4603 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5791 -0.5296 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7155 0.4406 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6810 -1.5549 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 39 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 27 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 29 2 0 0 0 0 + 23 30 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 50 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 51 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 52 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 53 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 54 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 55 1 0 0 0 0 +M END +> +2794 + +> +0.8 + +> +1 +5 +4 +3 +6 +2 + +> +46 +1 -0.18 +10 -0.14 +11 0.42 +12 0.18 +13 0.11 +14 -0.14 +15 0.1 +16 -0.15 +17 0.25 +18 -0.15 +19 -0.15 +2 -0.18 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.1 +26 -0.15 +27 -0.15 +28 0.18 +29 -0.15 +3 -0.3 +30 -0.15 +31 -0.15 +32 -0.15 +33 0.18 +34 0.15 +35 0.15 +36 0.15 +38 0.15 +39 0.4 +4 -0.63 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +5 -0.6 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +6 -0.7 +7 0.11 +8 0.42 +9 0.1 + +> +4 + +> +11 +1 3 cation +1 4 acceptor +1 5 cation +1 5 donor +1 6 acceptor +3 17 24 25 hydrophobe +6 15 19 20 26 27 28 rings +6 23 29 30 31 32 33 rings +6 3 4 7 8 9 12 rings +6 7 8 10 11 13 14 rings +6 9 12 16 18 21 22 rings + +> +33 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000AEA00000001 + +> +132.1221 + +> +55.877 + +> +10050765 1 18193837269917076168 +10165383 225 18262237721235953493 +10290309 65 18045773495209652405 +10675989 125 17760078520089587805 +10835480 77 18201152252647939696 +10940486 97 18261675968945671501 +1100329 8 18410855503315809577 +11136131 41 17828765036977280211 +11796584 16 18411979174836044114 +12643181 29 18411418398136184734 +12758862 11 18272931614414467704 +12788726 201 18262234405284038824 +12857493 111 18198339757527368071 +13540713 4 18128527361484542160 +13911987 19 18262789654392467421 +140371 6 18271258157179285636 +14347332 77 18123470750305806647 +14415360 78 18264185012137628301 +14790565 3 18123755253218117177 +14955137 171 18263661686955796105 +15183329 4 18342737369588235274 +15230672 131 18262516992858284290 +15328829 1 17386555861949433088 +15439362 3 18195807362915468095 +15890870 6 18336543803662922341 +15927050 60 18411131412289704575 +17492 89 17979637062897135963 +19311894 1 18411420647949617611 +19319366 153 17531517681540177427 +19958102 18 18266181630694907518 +20600515 1 18200891641857682488 +21307412 95 18200607916819041998 +21756936 100 17560532711882935963 +22311459 1 18339080394178152336 +22440779 20 16520790728865208602 +23559900 14 18052249888953521803 +23576562 1 18041561467885097053 +244849 19 17416669440138501258 +283562 15 18126286346165789360 +335352 9 18411138026137673500 +3383291 50 18411417337004787563 +4058900 60 18192153690339893489 +4073 2 18342739650537876298 +4144715 1 18265614475673227728 +484989 97 18264762337736322727 +563151 97 18125441900314734953 +58902169 19 17603596231783774238 +59755656 215 18340206276773010252 +6009941 240 18342457045831798902 +6371380 46 18342732988300068232 +6669772 16 18269840817993081951 +6698420 124 18201729418457444299 +70251023 43 17832145296219313227 +7226269 152 18408326566716318748 + +> +662.94 +16.16 +6.13 +1.1 +26.17 +2.19 +0.25 +-1.24 +4.42 +-8.13 +-0.52 +0.12 +-0.48 +1.68 + +> +1444.825 + +> +359.9 + +> +2 +5 +10 + +$$$$ +2788 + -OEChem-09031415193D + + 18 19 0 0 0 0 0 0 0999 V2000 + -4.0284 0.4021 -0.0011 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2055 -3.3240 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4227 2.3236 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2323 1.7479 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7460 -0.6123 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3408 0.7388 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0241 1.0132 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2119 -1.6405 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1198 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9767 -0.0088 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5704 -1.3374 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0408 0.1485 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5490 1.4380 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5083 -1.9036 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3057 -2.1391 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1067 -0.0469 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2216 2.2895 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3951 2.3482 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 +M END +> +2788 + +> +0.4 + +> +1 + +> +17 +1 -0.08 +10 0.08 +11 -0.15 +12 -0.15 +13 0.16 +14 0.15 +15 0.15 +16 0.15 +17 0.15 +18 0.45 +2 -0.18 +3 -0.53 +4 -0.62 +6 0.31 +7 0.08 +8 0.18 +9 -0.15 + +> +0 + +> +5 +1 1 hydrophobe +1 3 donor +1 4 acceptor +6 4 5 6 9 12 13 rings +6 5 6 7 8 10 11 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000AE400000001 + +> +37.5459 + +> +25.403 + +> +10967382 1 18410855443111959335 +11132069 177 18343295994040078209 +11471102 20 18410288078311920589 +12423570 1 15970717787334190999 +13140716 1 18410572928864056707 +13380535 76 18409165506772831563 +14251717 144 18411976949705030231 +14325111 11 18410856598600658209 +15309172 13 18411146848147926227 +15442244 35 17692251833741557033 +15775835 57 18409171038405696740 +16945 1 18338797814709057255 +18186145 218 18412826884803980957 +193761 8 17834395618526688069 +20510252 161 18272651220978646904 +20645476 183 17896617260699699366 +20645477 70 18265043653466797735 +21501502 16 18194398025041469182 +2334 1 18194683893780480963 +23402539 116 18271232910949517638 +23402655 69 18341037533650261893 +23419403 2 15665264798531473865 +23463225 33 18263077721769469618 +23526114 1 17834678197341928303 +23552423 10 18122065299588207175 +23559900 14 18198913694387557772 +241688 4 17257934788766361939 +25 1 18335978688649727703 +2748010 2 18265902526023386967 +5084963 1 18131069307571282648 +528886 8 18411414042295041571 +53812653 166 18341890818095475497 +7364860 26 18196652887035389903 +81228 2 17760918945914615307 + +> +270.49 +4.92 +2.74 +0.63 +2.99 +1.78 +0 +-1.73 +0 +-0.53 +0 +0.1 +0.03 +0 + +> +563.132 + +> +158.9 + +> +2 +5 +10 + +$$$$ +2782 + -OEChem-09031415193D + + 43 46 0 0 0 0 0 0 0999 V2000 + 5.6431 -2.3962 1.1027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9420 -1.4410 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1146 0.5610 -0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5959 1.0847 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5701 -0.8940 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3738 -2.8374 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9745 -1.4772 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8462 -2.7525 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4929 -1.3080 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0828 0.1385 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0184 1.9122 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6443 -0.2417 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9169 2.2148 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8976 -0.7823 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8509 2.8665 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0428 3.5434 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7122 4.1838 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2172 4.5183 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8635 -2.0120 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0713 -0.0441 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0253 -2.5128 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2330 -0.5449 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2100 -1.7793 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0656 -1.2330 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6073 0.1999 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8427 -3.4581 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2351 -3.2757 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3621 -1.6823 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6664 -0.7840 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1695 -3.6347 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4721 -2.6768 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0971 -1.8998 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0788 -1.7290 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8974 0.3888 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0190 -1.0344 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5641 2.6209 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7620 3.8134 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3377 4.9620 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3024 5.5510 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9615 -2.6112 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1123 0.9110 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9939 -3.4781 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1498 0.0363 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 10 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 19 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 42 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 +M END +> +2782 + +> +0.8 + +> +2 +21 +4 +24 +20 +6 +22 +3 +23 +19 +25 +14 +1 +13 +5 +26 +18 +9 +17 +10 +15 +16 +11 +12 +7 +8 + +> +29 +1 -0.18 +10 0.01 +11 -0.15 +12 0.4 +13 0.23 +14 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.18 +3 0.05 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +5 0.27 +6 0.27 +9 0.45 + +> +5 + +> +6 +1 2 cation +3 3 4 10 cation +5 2 5 6 7 8 rings +5 3 4 10 11 13 rings +6 11 13 15 16 17 18 rings +6 14 19 20 21 22 23 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000ADE00000002 + +> +48.0461 + +> +30.56 + +> +10006869 2 18341887541810719710 +10074138 170 18123180217290100369 +1100329 8 18339368470388143985 +11045515 52 18260546710400393685 +11265709 11 18411143528106726539 +11552529 35 18120650232956472490 +12160290 23 17829357707851285725 +12166972 35 17894633677288593670 +12516196 113 18411415145991516318 +12549972 3 17751648878077420659 +12553582 1 18267047044560963523 +12730499 353 17618514615765634211 +12788726 201 18336554824031915490 +13004483 165 18339633469179113066 +13134695 92 18340762766773878287 +13140716 1 18413109433396181256 +138480 1 14951529770228466360 +13955234 65 17907583884575763899 +14178342 30 18120652423384836850 +14844126 61 18191026694583485674 +15042514 8 18267029345111064889 +15230672 131 17181939281904662548 +15842332 3 17897751781228286894 +15927050 60 17332529476495676332 +16992727 255 17972867069843271485 +17980427 23 17775574143507313569 +1813 80 18130797784260988135 +18222031 100 18130511928148753318 +20600515 1 18201729461149023839 +20832881 197 18334013917464365043 +21120745 212 18340503174772078684 +21250096 35 18409166636265230615 +21304303 172 18271808969607512105 +21304303 282 17688565192406850549 +21421861 104 18053130542322750713 +21452121 199 18341332292153625745 +21650355 55 18338237055167689082 +21731228 192 17474114194089065424 +21796203 349 17975730407990029826 +22956985 138 18048586320684133146 +23366157 5 18047763877512588309 +23419403 2 18117815880314958421 +23557571 272 18270396071185097598 +23558518 356 17975985267096396510 +23559900 14 18265041613098992523 +255183 313 17911531891587084081 +257057 1 18410299107318795477 +3091708 16 8921038779104511945 +3187 122 18266998649259785064 +3298306 158 17618791691867431349 +3886686 26 17254803423281183354 +4058900 60 17544494392929209837 +463206 1 18335139846977744291 +5924683 9 18193550074223204026 +613672 6 18413671305418858903 +6443956 14 18338516472765718897 +7471813 234 18272366533634917335 +77188 2 18410853291170008629 +81228 2 18126868009528264329 +9981440 41 17256529617423143144 + +> +460.26 +8.83 +5.57 +1.1 +2.33 +6.99 +-0.05 +-13.35 +0.92 +-1.65 +1.2 +0.19 +0.2 +-1.27 + +> +998.159 + +> +256 + +> +2 +5 +10 + +$$$$ +2764 + -OEChem-09031415193D + + 42 45 0 0 0 0 0 0 0999 V2000 + -2.2164 2.7826 0.3610 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8091 2.5240 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1624 1.4595 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5985 -0.2899 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5285 -1.3112 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1274 0.1877 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8815 -0.5181 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1463 -2.7265 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6920 -3.7953 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2424 -3.4159 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5507 -0.2889 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8698 -0.9817 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9660 1.0479 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8289 -0.5519 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7586 0.4786 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9592 0.8291 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5988 -1.1171 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3692 0.2493 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4163 1.3744 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4277 0.8278 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0808 -1.0498 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0335 2.0797 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3285 1.7904 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8232 0.4153 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0251 -2.9710 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3236 -3.5196 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9395 -4.7488 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4833 -4.1162 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0718 -2.9133 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5217 -1.8387 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1885 -1.5547 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8410 0.2839 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6590 1.8648 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0401 -1.4308 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4515 -1.8755 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5769 1.5043 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0399 1.2092 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4362 -2.0558 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2201 -0.4304 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3487 3.1098 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8602 -0.4802 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1325 1.6030 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 19 2 0 0 0 0 + 3 24 1 0 0 0 0 + 3 42 1 0 0 0 0 + 4 24 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 41 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 18 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 22 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 23 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 24 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 +M END +> +2764 + +> +0.8 + +> +1 +2 +3 +5 +4 + +> +34 +1 -0.19 +10 -0.2 +11 0.1 +12 -0.05 +13 0.09 +14 -0.15 +15 0.1 +16 0.37 +17 0.37 +18 0.03 +19 0.47 +2 -0.57 +20 0.27 +21 0.27 +22 -0.15 +23 0.19 +24 0.71 +25 0.1 +26 0.1 +27 0.1 +28 0.1 +29 0.1 +3 -0.65 +30 0.15 +31 0.15 +4 -0.57 +40 0.15 +41 0.36 +42 0.5 +5 -0.37 +6 -0.84 +7 -0.9 +8 0.07 +9 -0.2 + +> +4.8 + +> +12 +1 18 anion +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +1 7 cation +1 7 donor +3 3 4 24 anion +6 11 13 14 15 22 23 rings +6 5 11 12 13 18 19 rings +6 6 7 16 17 20 21 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000ACC00000001 + +> +76.708 + +> +61.319 + +> +10090160 65 18408317808966662063 +10411042 1 17762617291932467350 +10693767 8 18059007272870331878 +10906281 52 18189074065164900161 +10967382 1 18411420609273864578 +1100329 8 18267583696603315042 +11421498 54 16916798344196074203 +11488393 25 17487354650460508454 +11578080 2 17243006852713938391 +11719270 70 18409157801401256914 +11963148 33 18261949751926806883 +12011746 2 18410017637148358934 +12236239 1 17346883364325137981 +12592029 89 18410009918934139026 +12596602 18 16988562455092785899 +12788726 201 17560237986837333801 +12838862 33 18340186570840830093 +12839892 36 18337093580629542906 +13140716 1 18196653114546980219 +13402501 40 18335425711732083395 +138480 1 17906169547302855618 +13862211 1 18412822503705269246 +14178342 30 18196646298882566992 +14223421 5 18265332807164428023 +14787075 74 18131068264110663440 +14790565 3 18339085989719231313 +14844126 61 16171157627634025330 +15196674 1 18340488854971052132 +16728300 4 17462534279844618578 +18681886 176 18334856173214518160 +19591789 44 18194965368614955251 +200 152 18131911555348998025 +20028762 73 18201437050980220086 +20567600 347 18186520982022518570 +20645477 70 18272086050885569879 +21033650 10 15721085951664638365 +21197605 99 18052546753215434859 +21267235 1 18341341045133425125 +21421861 104 18189898604501888763 +21521721 280 18270686479530273552 +221490 88 18265901246065370327 +22393880 68 18195815067964952110 +22956985 138 17753598054301010994 +23366157 5 17826240592703246458 +23402539 116 18341607161259456823 +23557571 272 17385438792041722197 +23558518 356 18118980096015516153 +23559900 14 17978217271431876563 +23569914 152 16691604928465351453 +266924 87 18265048046775463605 +283562 15 18342462491608049264 +2871803 45 18412546474683617598 +3178227 256 18337964470694173336 +335352 9 18411701015600037670 +33824 294 18410291389246694770 +3383291 50 18410571748550709178 +34934 24 18341889680488571039 +350125 39 18410577314189605124 +43471831 8 18337390440226443746 +474229 33 18410013260212940602 +5104073 3 18270117899085665616 +5486654 2 18410861000815510310 +59755656 215 18409169891676049590 +6138700 20 18410295766556906254 +6669772 16 18130793352382656230 +9709674 26 18265617585372162759 +9999458 23 18410009970505200228 + +> +454.08 +10.98 +3.4 +0.78 +5.32 +2.72 +-0.03 +-1.96 +-0.73 +-1.74 +0.57 +0.26 +0.05 +0.72 + +> +988.02 + +> +248 + +> +2 +5 +10 + +$$$$ +2726 + -OEChem-09031415193D + + 40 42 0 0 0 0 0 0 0999 V2000 + -5.0532 -1.3975 -0.9548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4721 2.1681 1.4743 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0573 -0.0750 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4307 -2.2659 0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2610 -1.3541 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1350 -2.5090 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0185 -2.3789 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3932 0.1236 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9781 0.8901 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7119 1.1264 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8942 1.9689 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4653 -0.6413 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1163 0.8396 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0396 1.3244 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9200 2.9282 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8939 -3.4755 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2350 -2.0201 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7837 -0.4370 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1306 1.7983 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0708 0.5448 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0338 2.8421 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3749 -1.5192 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2684 -1.4315 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3331 -3.4516 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8977 -2.6139 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8416 -3.2449 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7000 -1.4981 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3024 -1.4085 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2447 0.0991 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2848 2.0910 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8610 3.7555 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9768 -3.4257 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6867 -4.3848 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4564 -3.5787 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9179 -1.0938 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2898 -1.8865 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1605 -2.8398 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9874 1.7329 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0891 0.7186 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8183 3.5901 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 18 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 30 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 +M END +> +2726 + +> +0.6 + +> +12 +7 +9 +18 +16 +14 +20 +19 +8 +13 +1 +10 +17 +11 +2 +5 +6 +3 +15 +4 + +> +27 +1 -0.18 +10 0.1 +11 0.1 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.27 +17 0.27 +18 0.18 +19 -0.15 +2 -0.2 +20 -0.15 +21 -0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +38 0.15 +39 0.15 +4 -0.81 +40 0.15 +5 0.37 +7 0.27 +8 0.1 +9 0.1 + +> +4.4 + +> +5 +1 3 cation +1 4 cation +6 2 3 8 9 10 11 rings +6 8 10 12 14 18 20 rings +6 9 11 13 15 19 21 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AA60000000C + +> +71.7033 + +> +25.402 + +> +1100329 8 18409445916745755154 +11578080 2 17822291211044196565 +11582403 64 12583959869189254606 +12553582 1 18048887298843551427 +12592029 89 18262236741228990393 +12644460 14 18196397882342804841 +13004483 165 17324917058905940859 +13009979 54 17915748582597659795 +13083527 12 18337377267292539567 +13140716 1 17695061493972197121 +13294875 104 18199456843707794504 +133893 2 18041010509163503420 +14181834 199 18260268520920807038 +14787075 74 17694786620397182727 +14840074 17 17968921090468062592 +14955137 171 18123491387470605106 +15230672 131 15238927833518044647 +15475509 35 17315670355537875361 +16945 1 18262522610052488933 +17980427 23 17915442910080963533 +1813 80 18117555124571862330 +20510252 161 17546452635663575131 +20567600 347 18190457358019021451 +20600515 1 17768530486713519012 +21421861 104 18197240069552901033 +21524375 3 18197787793361915741 +22112679 90 17982466905136680841 +22393880 68 18342744026756324797 +23388829 49 18196371424864031178 +23419403 2 17678438801894090332 +23558518 356 16974752811916850069 +23559900 14 17560252297214293661 +25147074 1 18130790041183747137 +2748010 2 16187202366947205081 +2871803 45 18058169600029195429 +3759504 43 17900828463312023596 +394222 165 18339371845683383832 +404807 78 17176574725980893075 +6287921 2 18057040208092654786 +7364860 26 18410014316627020486 +7471813 234 18200574918326583847 +81228 2 17184189440068720149 +90316 7 17615968811811512762 + +> +427.93 +6.99 +4.01 +1.45 +7.14 +1.49 +0.19 +1 +-0.72 +-4.8 +0.84 +-0.53 +0.03 +-2.18 + +> +889 + +> +245.9 + +> +2 +5 +10 + +$$$$ +2351 + -OEChem-09031415193D + + 61 63 0 1 0 0 0 0 0999 V2000 + -2.4510 -1.0220 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4690 1.2449 -1.1449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8191 0.2208 0.2198 N 0 0 3 0 0 0 0 0 0 0 0 0 + -1.4525 1.0662 -0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6623 1.9212 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0033 2.0779 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3840 2.3413 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2942 2.4409 -2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2371 0.3824 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0316 0.2541 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2631 -1.1337 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4060 1.3261 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0421 -1.7907 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4639 -3.1597 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4150 -1.5399 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3371 1.4558 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0588 2.2970 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2647 -3.9358 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1665 -3.9686 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1742 -2.1797 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7245 -1.2766 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9207 2.5564 2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6424 3.3975 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5734 3.5271 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2428 -2.5565 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7931 -1.6533 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5522 -2.2932 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1556 2.0461 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3099 1.2682 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4117 2.8101 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5044 2.9907 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3394 1.5512 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9089 3.2929 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1231 1.5879 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5027 1.7328 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2432 3.4441 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1730 0.9596 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5293 -0.5852 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2767 0.1067 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8669 0.7736 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4383 -1.8486 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5511 -1.2201 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9211 -1.2597 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3239 -1.9128 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1628 -3.0054 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8304 0.7129 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1299 2.2082 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5079 -4.0968 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7913 -3.3989 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5766 -4.9156 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5009 -4.1559 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4999 -4.9367 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0488 -3.4367 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1594 -2.3924 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9261 -0.7792 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8663 2.6579 3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1525 4.1525 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0282 4.3839 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0553 -3.0550 -3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8126 -1.4483 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3841 -2.5865 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 43 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 45 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 23 2 0 0 0 0 + 17 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 18 49 1 0 0 0 0 + 18 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 19 52 1 0 0 0 0 + 19 53 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 54 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 55 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 56 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 59 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 60 1 0 0 0 0 + 27 61 1 0 0 0 0 +M END +> +2351 + +> +1 + +> +1 +61 +48 +75 +84 +55 +37 +13 +83 +5 +33 +24 +45 +110 +89 +20 +111 +6 +40 +103 +91 +96 +25 +9 +88 +79 +80 +56 +112 +72 +74 +66 +82 +19 +93 +26 +42 +53 +63 +69 +77 +23 +4 +108 +28 +97 +47 +65 +39 +78 +104 +99 +34 +51 +59 +86 +95 +50 +57 +107 +36 +70 +54 +11 +7 +71 +101 +38 +18 +43 +30 +68 +3 +85 +62 +27 +60 +73 +52 +21 +46 +29 +15 +98 +109 +67 +44 +94 +92 +49 +17 +100 +113 +31 +106 +32 +35 +16 +105 +12 +2 +58 +81 +102 +90 +10 +8 +41 +87 +76 +22 +14 +64 + +> +32 +1 -0.56 +10 0.28 +11 0.51 +12 0.1 +13 0.28 +15 -0.14 +16 -0.15 +17 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +3 -0.84 +4 0.27 +46 0.15 +47 0.15 +5 0.27 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.27 +60 0.15 +61 0.15 +9 0.37 + +> +11 + +> +7 +1 1 acceptor +1 2 cation +1 3 cation +3 14 18 19 hydrophobe +5 2 5 6 7 8 rings +6 12 16 17 22 23 24 rings +6 15 20 21 25 26 27 rings + +> +27 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000092F00000001 + +> +77.6975 + +> +35.522 + +> +10675989 125 17328295849400514180 +11115154 58 17344048677389376801 +11578080 2 18337685195026216985 +12160290 23 17240751883905549261 +12788726 201 17551793621260309474 +13149001 5 18339635642432142719 +13540713 4 18337947986667882153 +13681431 1 18059286566224837648 +13911987 19 18271815562767408198 +14863182 85 17476664425257599163 +15219462 58 17987530354321382305 +15420108 30 16536798695027297201 +15664445 248 17464838039755535517 +15775530 1 18339350976289482266 +16114785 44 17337614258159704288 +1813 80 17130984249006495932 +19319366 153 17185601213368848657 +20511986 3 15719677554362513175 +20600515 1 18194960743483375280 +20693207 138 18409731759619127895 +20739085 24 17109315438918083857 +21285901 2 18120915451629745583 +2260408 40 17616288053026956467 +23557571 272 17969776574395149027 +23559900 14 18335985354402190537 +3380486 77 17757819040631414346 +376196 1 17404802338257968741 +46194498 28 18126820764593487108 +59554788 248 17983837141912838336 +59554788 62 17908980255611095299 +6442390 28 17194613321828419808 +7399639 24 18050565449871709488 +9981440 41 17339795993787508425 + +> +539.82 +8.71 +5.62 +2.94 +0.6 +1.79 +-0.39 +4.34 +-2.7 +1.76 +1.61 +0.75 +-1.24 +8.41 + +> +1118.207 + +> +310.5 + +> +2 +5 +10 + +$$$$ +2335 + -OEChem-09031415193D + + 72 73 0 0 0 0 0 0 0999 V2000 + 1.5798 -2.2724 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7770 -2.5419 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0009 -0.9944 -0.9736 N 0 3 0 0 0 0 0 0 0 0 0 0 + -5.5249 0.4698 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6397 2.0549 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2958 1.8799 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2273 -0.3535 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6691 -0.2789 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0333 0.7223 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2435 1.4327 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5378 1.5025 -2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4983 3.5770 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5252 -0.9325 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5713 0.3868 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1853 -1.5898 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1815 0.1923 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6614 -1.4676 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3941 -1.9704 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9956 -2.3178 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3142 1.4152 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0116 -2.3346 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0077 -0.5523 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9226 -1.8159 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1544 2.1808 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2377 1.5933 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0384 -3.5543 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4682 -3.4378 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9153 3.1367 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9983 2.5492 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8371 3.3209 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6900 2.4756 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2687 2.3942 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9780 -1.1708 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5575 0.3592 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4182 -0.6039 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3525 1.3469 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1686 -0.2201 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0014 1.2376 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7639 1.7465 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5858 1.7604 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2709 0.3427 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5835 1.7964 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2189 1.8794 -3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4838 0.4131 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8521 4.0421 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4728 4.0770 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0596 3.7843 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0843 -0.5400 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2553 -0.2634 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6496 0.2721 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1243 0.6892 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0009 -2.0441 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2204 1.1747 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2184 -0.9408 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5060 -2.5447 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7387 -1.2886 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4606 -1.8370 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8052 -1.7324 -2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2324 -3.0010 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3871 -2.6944 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2280 -3.0348 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9965 -3.3254 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1616 -0.1422 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4318 2.0547 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1543 1.0121 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4607 -3.9103 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2916 -4.2607 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8489 -3.0601 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9046 -4.4193 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0122 3.7391 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7177 2.6953 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6514 4.0660 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 15 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 11 44 1 0 0 0 0 + 12 45 1 0 0 0 0 + 12 46 1 0 0 0 0 + 12 47 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 48 1 0 0 0 0 + 13 49 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 50 1 0 0 0 0 + 14 51 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 52 1 0 0 0 0 + 16 22 2 0 0 0 0 + 16 53 1 0 0 0 0 + 17 54 1 0 0 0 0 + 17 55 1 0 0 0 0 + 17 56 1 0 0 0 0 + 18 57 1 0 0 0 0 + 18 58 1 0 0 0 0 + 18 59 1 0 0 0 0 + 19 60 1 0 0 0 0 + 19 61 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 62 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 63 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 64 1 0 0 0 0 + 25 29 2 0 0 0 0 + 25 65 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 66 1 0 0 0 0 + 26 67 1 0 0 0 0 + 27 68 1 0 0 0 0 + 27 69 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 70 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 71 1 0 0 0 0 + 30 72 1 0 0 0 0 +M CHG 1 3 1 +M END +> +2335 + +> +1.2 + +> +1 +135 +8 +111 +537 +523 +547 +81 +142 +168 +407 +334 +428 +134 +71 +324 +462 +104 +210 +209 +286 +240 +378 +532 +396 +112 +464 +538 +419 +299 +220 +304 +271 +364 +539 +543 +492 +319 +384 +340 +87 +560 +192 +381 +58 +335 +468 +198 +255 +219 +12 +497 +208 +556 +67 +188 +49 +57 +269 +259 +190 +30 +169 +433 +331 +351 +527 +204 +276 +228 +476 +498 +97 +79 +441 +309 +176 +29 +450 +137 +342 +4 +361 +103 +69 +467 +161 +84 +535 +195 +508 +229 +274 +486 +62 +46 +525 +43 +339 +363 +201 +495 +48 +194 +417 +64 +466 +499 +391 +373 +162 +149 +248 +158 +398 +245 +430 +322 +502 +377 +320 +256 +17 +414 +146 +505 +448 +382 +211 +237 +389 +551 +63 +491 +463 +368 +172 +552 +52 +275 +88 +92 +292 +68 +517 +99 +178 +385 +31 +82 +370 +439 +166 +308 +101 +305 +159 +145 +470 +51 +170 +76 +405 +32 +75 +457 +350 +218 +125 +472 +242 +116 +150 +410 +93 +279 +50 +546 +371 +380 +5 +296 +440 +330 +120 +514 +174 +35 +360 +507 +300 +80 +54 +107 +412 +402 +232 +42 +408 +44 +338 +177 +106 +432 +404 +160 +95 +115 +252 +6 +369 +516 +289 +153 +397 +180 +399 +217 +374 +238 +325 +152 +548 +148 +28 +372 +512 +131 +285 +333 +244 +452 +133 +268 +16 +144 +72 +13 +14 +124 +341 +108 +123 +156 +90 +83 +490 +401 +343 +167 +15 +7 +98 +357 +445 +189 +522 +10 +230 +367 +70 +323 +36 +524 +175 +164 +21 +199 +74 +423 +348 +205 +222 +420 +227 +202 +215 +226 +241 +246 +143 +155 +11 +22 +24 +109 +96 +66 +233 +23 +200 +2 +225 +19 +293 +203 +173 +53 + +> +32 +1 -0.56 +13 0.5 +14 0.65 +15 -0.15 +16 -0.15 +17 0.5 +18 0.5 +19 0.28 +2 -0.36 +20 -0.14 +21 -0.15 +22 -0.15 +23 0.08 +24 -0.15 +25 -0.15 +26 0.28 +27 0.28 +28 -0.15 +29 -0.15 +3 -1.01 +30 -0.15 +4 0.14 +52 0.15 +53 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.15 +7 -0.14 +70 0.15 +71 0.15 +72 0.15 + +> +12 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 cation +3 4 8 9 hydrophobe +4 5 10 11 12 hydrophobe +6 20 24 25 28 29 30 rings +6 7 15 16 21 22 23 rings + +> +30 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000091F00000001 + +> +124.4113 + +> +35.525 + +> +10864689 126 18119246164791438844 +11479125 193 18129929170048885620 +12422481 6 17676203576480526102 +13561361 72 18113334211149700084 +13878862 14 18412256230185639558 +14223995 32 18261664862481925796 +14400156 147 13483691098109839673 +14556957 393 16630257917400066779 +14739800 52 17895186637490872107 +14904385 31 18260543476591395596 +15183329 4 18272658956082677024 +1768 210 18342444980962397799 +18470217 77 17897173631159232811 +19053607 189 17822295621791175084 +20715895 44 18272375308722894010 +21033648 29 18261111898411467414 +21388113 180 18409722963267947948 +21859007 373 18261104154501159972 +24204213 276 18119229690700892042 +2748736 6 18342173379862448962 +2838139 119 18336542733467089711 +3459 39 17821721736956070574 +376196 1 18409733949953365298 +4173938 306 17987212574233960912 +437795 171 17908410704441348192 +437795 96 18336543910261520992 +44249763 50 18341044224333823198 +4918590 3 16773503464777275871 +508706 21 18187649158003038598 +58902169 19 17131556033543828934 + +> +600.67 +20.47 +4.72 +2.01 +5.84 +0.12 +0.42 +-12.67 +0.84 +3.18 +0.13 +-1.09 +-1.14 +5.51 + +> +1224.808 + +> +351.4 + +> +2 +5 +10 + +$$$$ +2265 + -OEChem-09031415193D + + 26 28 0 0 0 0 0 0 0999 V2000 + -0.3031 0.3792 -1.6099 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4400 -1.8923 -1.2402 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.0960 -1.7222 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5345 1.9027 0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8464 1.1503 -0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2828 0.7329 0.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5357 -1.5203 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2709 0.0937 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0629 -1.2410 -0.3546 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.7516 -1.6762 1.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5468 0.7425 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1576 0.0841 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8755 -0.4037 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6030 0.0276 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6133 1.8570 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0630 -0.5562 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6065 3.0078 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1068 1.1139 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4812 -2.0798 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8626 2.6627 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3689 2.6716 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5500 3.3418 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 3.8306 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4929 1.8418 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8519 1.8575 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1750 -2.9736 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 13 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 18 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 19 2 0 0 0 0 + 11 14 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 25 1 0 0 0 0 + 19 26 1 0 0 0 0 +M CHG 2 2 -1 9 1 +M END +> +2265 + +> +0.6 + +> +1 +14 +11 +7 +18 +13 +5 +8 +16 +9 +10 +12 +15 +6 +3 +17 +4 +2 + +> +23 +1 -0.16 +10 -0.57 +11 -0.1 +12 -0.15 +13 0.41 +14 0.31 +15 0.04 +16 0.48 +17 0.26 +18 0.04 +19 0.47 +2 -0.52 +20 0.15 +24 0.27 +25 0.15 +26 0.15 +3 -0.52 +4 0.05 +5 0.03 +6 -0.57 +7 -0.62 +8 -0.57 +9 0.96 + +> +3 + +> +11 +1 2 acceptor +1 2 anion +1 3 acceptor +1 5 donor +1 7 acceptor +3 4 6 15 cation +3 5 8 18 cation +3 7 10 19 cation +5 4 6 11 14 15 rings +5 5 8 12 16 18 rings +6 7 10 12 13 16 19 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000008D900000001 + +> +35.6611 + +> +56.034 + +> +10165383 225 15913060853425008748 +1100329 8 17977667841818958763 +11132069 177 18342460326527436500 +11578080 2 18116410696213515909 +12251169 10 18191867812393937264 +12382932 28 18342181007882641293 +12553582 1 18199178658866177023 +13032168 30 18261674899419641403 +13693222 15 17748825185544610396 +13764800 53 17131552734961381513 +14178342 30 18048016494461645330 +14223421 5 18339642231117768148 +14289901 80 18335138653018079328 +14341114 328 18411991264456825872 +14787075 74 18050005794178985012 +15375462 189 18335990852028687009 +15442244 35 18192144894083789194 +15775835 57 18342743974926365192 +16945 1 18050286972739531708 +17492 89 18336263440349810691 +18981168 100 15553577713036091960 +19050596 39 18408322164079272456 +200 152 18261382373518146503 +20442098 301 18337671884769014154 +23388829 49 18334299785601652437 +23402539 116 18272363230520386142 +23493267 7 17632024026597387824 +23557571 272 17917724516788153148 +23559900 14 17986682462766631870 +23566358 27 18263657164582287670 +23590187 214 18187363207881538450 +34934 24 18409450254773169041 +392239 28 18122908891305110480 +7097593 13 17975410213930013938 +90316 7 18339366262411054241 +9925002 15 16697217303505635660 + +> +348.25 +7.05 +2.53 +1.16 +1.95 +0.5 +-0.18 +-0.57 +1.1 +-1.13 +0.44 +-0.16 +-0.06 +-1.35 + +> +757.591 + +> +193.6 + +> +2 +5 +10 + +$$$$ +2247 + -OEChem-09031415193D + + 65 69 0 0 0 0 0 0 0999 V2000 + 0.1632 4.6534 -0.4452 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2678 1.5113 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5525 -2.3912 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0196 -1.7262 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7509 -0.1400 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8975 -1.8783 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3348 -2.9456 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5615 -2.7285 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3852 -3.3908 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6772 -1.8486 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8468 -2.4869 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7561 -1.5711 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5697 -1.5717 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1899 -1.3033 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8252 -0.7476 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9083 0.0522 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2369 0.7433 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9773 -1.0459 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8713 1.0615 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3269 1.7901 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7916 0.6015 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9928 -1.3533 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0646 -1.1603 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9466 0.9316 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0435 -0.1586 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9535 1.3635 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1545 -0.5914 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8591 3.0001 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9671 1.5315 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1350 0.7669 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0151 3.9704 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1233 2.5018 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6472 3.7213 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4407 0.8389 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0784 -3.7389 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2030 -2.2850 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2417 -3.7058 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0534 -4.4174 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9085 -3.4135 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1679 -1.8384 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3773 -0.8186 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5134 -2.9248 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5611 -1.4944 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3827 -1.9766 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4999 -0.5423 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5801 -1.2013 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8329 -2.5989 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0177 -1.1556 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0884 1.2132 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7365 0.1584 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8152 1.9027 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8760 1.0765 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0163 -2.4102 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1490 -2.0036 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7235 1.6922 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8917 -0.2324 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9318 2.4214 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0368 -1.1175 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9175 3.2186 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5333 0.6031 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4221 4.9213 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9426 2.3096 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7566 0.0600 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2450 1.5810 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3140 0.4538 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 33 1 0 0 0 0 + 2 30 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 46 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 14 2 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 44 1 0 0 0 0 + 12 45 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 47 1 0 0 0 0 + 13 48 1 0 0 0 0 + 15 21 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 19 2 0 0 0 0 + 17 20 1 0 0 0 0 + 17 49 1 0 0 0 0 + 17 50 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 28 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 27 2 0 0 0 0 + 22 53 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 54 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 26 30 2 0 0 0 0 + 26 57 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 31 1 0 0 0 0 + 28 59 1 0 0 0 0 + 29 32 2 0 0 0 0 + 29 60 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 61 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 62 1 0 0 0 0 + 34 63 1 0 0 0 0 + 34 64 1 0 0 0 0 + 34 65 1 0 0 0 0 +M END +> +2247 + +> +1 + +> +1 +24 +38 +352 +199 +228 +261 +69 +370 +338 +302 +184 +409 +82 +357 +249 +145 +168 +365 +262 +75 +252 +339 +440 +191 +270 +87 +152 +162 +429 +229 +311 +301 +254 +398 +29 +434 +273 +180 +425 +160 +130 +354 +423 +439 +332 +264 +131 +235 +387 +173 +275 +260 +353 +74 +81 +274 +83 +258 +426 +324 +386 +441 +443 +166 +331 +188 +246 +163 +203 +297 +285 +157 +388 +280 +291 +172 +310 +53 +288 +123 +424 +21 +385 +33 +217 +435 +89 +279 +140 +143 +135 +272 +134 +248 +348 +58 +13 +428 +278 +253 +158 +444 +289 +383 +299 +415 +318 +294 +315 +186 +230 +76 +55 +128 +64 +197 +290 +410 +336 +371 +427 +432 +373 +227 +169 +193 +141 +147 +344 +115 +243 +201 +179 +56 +307 +406 +350 +286 +208 +79 +419 +151 +263 +200 +28 +271 +207 +436 +219 +221 +281 +192 +164 +20 +23 +320 +98 +381 +133 +153 +334 +195 +138 +282 +379 +78 +149 +314 +347 +400 +296 +167 +194 +268 +104 +213 +165 +206 +341 +155 +100 +66 +50 +380 +368 +255 +327 +403 +438 +121 +9 +161 +190 +31 +129 +376 +103 +114 +364 +244 +4 +283 +125 +175 +182 +345 +284 +15 +342 +111 +313 +317 +142 +295 +185 +122 +433 +237 +411 +256 +174 +234 +402 +323 +300 +62 +96 +378 +137 +171 +210 +358 +326 +407 +107 +49 +375 +257 +110 +340 +106 +328 +224 +170 +113 +51 +94 +242 +218 +73 +178 +22 +216 +34 +401 +124 +445 +238 +136 +351 +269 +225 +14 +437 +366 +367 +414 +223 +148 +198 +25 +396 +359 +304 +233 +97 +120 +146 +391 +68 +417 +126 +77 +71 +8 +361 +420 +356 +337 +266 +150 +60 +277 +442 +330 +35 +292 +187 +382 +52 +236 +177 +276 +395 +404 +226 +293 +392 +108 +222 +189 +26 +312 +422 +397 +116 +132 +343 +7 +245 +369 +212 +91 +321 +36 +95 +390 +306 +72 +209 +325 +102 +305 +5 +27 +308 +109 +220 +251 +84 +399 +19 +232 +59 +57 +92 +112 +32 +10 +393 +355 +413 +408 +374 +394 +329 +159 +47 +349 +17 +335 +430 +144 +346 +241 +333 +39 +421 +316 +303 +154 +319 +65 +377 +176 +240 +11 +416 +431 +360 +43 +30 +322 +41 +101 +211 +418 +2 +250 +372 +119 +45 +204 +259 +196 +67 +48 +384 +363 +42 +37 +389 +287 +93 +70 +86 +183 +117 +85 +156 +214 +362 +231 +298 +247 +54 +3 +405 +80 +12 +181 +239 +99 +267 +127 +139 +105 +61 +6 +88 +44 +205 +46 +18 +202 +63 +265 +40 +412 +309 +16 +215 +118 +90 + +> +45 +1 -0.19 +10 0.27 +11 0.27 +12 0.27 +13 0.14 +14 0.27 +15 -0.14 +16 -0.15 +17 0.4 +18 0.23 +19 -0.15 +2 -0.36 +20 -0.14 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.81 +30 0.08 +31 -0.15 +32 -0.15 +33 0.19 +34 0.28 +4 -0.85 +46 0.4 +5 0.05 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 -0.57 +60 0.15 +61 0.15 +62 0.15 +7 0.37 + +> +9.2 + +> +9 +1 2 acceptor +1 3 cation +1 4 donor +4 4 5 6 14 cation +5 5 6 14 16 18 rings +6 15 21 22 26 27 30 rings +6 16 18 19 23 24 25 rings +6 20 28 29 31 32 33 rings +6 3 7 8 9 10 11 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000008C700000001 + +> +79.9811 + +> +45.781 + +> +10032420 55 18336255748120788865 +10087517 78 18412829101450139154 +10483366 6 18409725175529611217 +10670039 82 18343019956798263842 +10871710 139 18267589009878709163 +11146851 88 18260554445900562644 +11513181 2 18055925298437534551 +11621639 179 17971736793908378469 +13911987 19 18336255770318649447 +14068700 675 18060697303994125713 +14394314 77 18339368470214311113 +14705955 166 14056987296211664399 +14840074 17 18271808987008739073 +14931854 50 18411983537662675022 +15276724 80 18343581811608520502 +15289351 153 18410854340524293570 +15575132 122 18340485548252156391 +15961568 22 18341897359309529535 +17492 54 18410854356733407147 +17899979 19 18334575746209802117 +19246450 95 8213879119207132343 +19611394 137 18117291452377629643 +21049683 271 18335416881964748245 +21304303 64 18262242123777943549 +21344244 246 17982722267540621559 +23559900 14 18269831072754277289 +3918712 181 18410005542684334576 +4280585 95 18412545444134709261 +4394409 98 18186523219520833013 +563151 74 15791727464730705442 +6009941 240 17530685450412542842 +6036956 94 18188789338729875844 +6371009 1 18334861610906670652 +6608658 132 18412822482262438847 +7226269 152 18335423486780755206 +9961470 85 18124029298434883272 +999808 66 11527945677396091831 + +> +666.64 +21.17 +4.63 +1.37 +35.75 +3.22 +0.1 +4.82 +-8.45 +-1.78 +0.93 +-1.5 +-0.49 +-1.33 + +> +1448.379 + +> +367.3 + +> +2 +5 +10 + +$$$$ +2160 + -OEChem-09031415193D + + 44 46 0 0 0 0 0 0 0999 V2000 + 2.9255 -2.2076 -0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8781 0.8302 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3777 1.0834 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2112 -0.2046 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3555 -0.1607 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1917 1.8189 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6077 -0.6335 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2660 1.1871 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7175 -1.1310 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1469 -0.8064 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6907 -0.5987 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6453 3.1390 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2287 -1.5144 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7849 1.8854 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0670 -1.9499 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2775 -1.4823 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1637 3.8236 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5454 -1.9393 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2324 3.1981 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7758 -3.3271 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2559 -1.0103 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2326 0.4715 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3876 1.7845 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2172 1.6791 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1675 0.1451 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4325 -2.1774 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2457 -0.7073 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5174 0.1291 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2895 -0.2408 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5950 3.6448 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6936 -1.8748 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8310 1.4238 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1031 -1.6988 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8050 -2.8521 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3053 -1.8028 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5110 4.8465 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9969 -2.6188 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6307 3.7338 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5109 -4.2337 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8396 -3.1198 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6278 -3.5570 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2702 -1.2456 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 -0.6031 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5060 -0.2228 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 20 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 13 2 0 0 0 0 + 8 14 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 +M END +> +2160 + +> +0.6 + +> +3 +17 +13 +12 +16 +6 +8 +10 +18 +15 +19 +5 +11 +7 +4 +14 +9 +1 +2 +21 +20 + +> +30 +1 -0.81 +10 0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 0.27 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.14 +20 0.27 +21 0.27 +26 0.15 +29 0.15 +3 0.14 +30 0.15 +31 0.15 +32 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 -0.06 +5 -0.14 +6 -0.14 +7 0.03 +8 0.03 +9 -0.29 + +> +3.4 + +> +4 +1 1 cation +6 5 7 11 13 16 18 rings +6 6 8 12 14 17 19 rings +7 2 3 4 5 6 7 8 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000087000000003 + +> +74.9208 + +> +20.311 + +> +107951 10 16830947123537269006 +11244481 83 18337109080739018751 +12788726 201 17833265329047328426 +12841375 5 18338520870811898776 +13149001 5 18045472293221558021 +13533116 47 18268438013524183651 +13681431 1 18412265060005325616 +14790565 3 17684924705202526973 +14863182 85 17398121933277544995 +15475509 8 18124875664852944957 +16945 1 18267300022329120401 +1813 80 17988095412554905150 +18915476 22 18196637700167882733 +19765921 60 12973892532447312919 +20600515 1 17900231171000550584 +20645476 183 17186727113448952600 +21330990 113 16912843254831448093 +22182313 1 17605259874201525671 +22907989 373 18049731715568806294 +23419403 2 17826194589181763388 +23557571 272 18265040341836100362 +23559900 14 18116145761271113469 +2748010 2 17677878206041831871 +3729539 64 18119547659260069236 +4921388 177 17764874589683417782 +57262259 84 18123193402781728062 +576247 118 18341044121233021794 +59554788 248 17467325139115447509 +6442390 28 17188140526771882635 +7364860 26 18266458904586992945 +81228 2 18053092922361515080 +84936 31 18127400370434537712 + +> +427.19 +5.97 +4.24 +1.78 +3.2 +2.35 +0.27 +-6.79 +0.8 +-4.59 +-0.12 +-0.19 +0.3 +1.72 + +> +915.899 + +> +234.8 + +> +2 +5 +10 + +$$$$ +2157 + -OEChem-09031415193D + + 60 62 0 0 0 0 0 0 0999 V2000 + 2.1727 0.3364 3.0407 I 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3355 2.6317 -2.6114 I 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5056 -1.7406 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3217 1.5789 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9154 2.1300 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4058 -0.3118 -0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2354 0.4793 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1956 -0.4177 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9309 -0.2081 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1995 0.9870 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4208 -1.4867 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4264 -2.3941 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5718 0.8073 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2504 1.9536 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2941 1.0709 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7607 0.1426 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4521 -1.3365 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0987 0.4650 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2221 -1.9769 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8081 1.2062 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3249 -3.7710 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1605 2.4691 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4446 0.7379 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2639 -2.5406 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9643 1.4567 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0903 -3.3576 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1243 -4.2366 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1474 0.8148 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0826 1.7227 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2388 0.9402 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3036 1.8479 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7691 1.3364 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8154 -0.0430 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6979 0.1294 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6237 1.4843 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7613 1.6911 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7601 1.1267 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7562 2.8037 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8550 1.4510 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7079 0.9042 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3706 -0.6558 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4397 -1.7144 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8057 -0.9700 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8802 0.2308 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8243 -0.4125 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4039 -1.3222 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1313 -4.4463 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6922 1.6452 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9048 3.1571 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5874 3.0064 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9002 1.5763 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6621 0.0015 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4169 1.1404 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9717 -2.8778 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3410 -2.3491 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0887 -3.3758 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1694 -3.7495 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9939 -5.3027 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7224 0.4176 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6092 2.0218 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 30 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 13 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 21 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 28 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 24 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 25 30 2 0 0 0 0 + 25 31 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 59 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 60 1 0 0 0 0 +M END +> +2157 + +> +1.4 + +> +1 +32 +31 +15 +34 +2 +12 +17 +22 +18 +5 +16 +9 +24 +30 +29 +19 +3 +11 +25 +33 +28 +14 +26 +10 +7 +23 +27 +8 +13 +35 +4 +20 +21 +6 + +> +31 +1 -0.08 +12 0.14 +13 0.27 +15 0.57 +16 0.27 +17 0.27 +18 0.28 +19 -0.15 +2 -0.08 +20 0.09 +21 -0.15 +25 0.08 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.28 +30 0.08 +31 0.08 +4 -0.36 +46 0.15 +47 0.15 +5 -0.57 +57 0.15 +58 0.15 +59 0.15 +6 -0.81 +60 0.15 +7 0.18 +8 -0.04 +9 -0.09 + +> +11 + +> +10 +1 1 hydrophobe +1 2 hydrophobe +1 22 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +5 3 8 9 11 12 rings +6 11 12 19 21 26 27 rings +6 20 25 28 29 30 31 rings + +> +31 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000086D00000001 + +> +72.432 + +> +50.848 + +> +10674148 151 18260547827524667488 +11331351 85 18113336414631817236 +11524674 6 17632577153871231847 +117089 54 17828775271748398266 +11796584 16 18272939357913317758 +12107183 9 18408890650129688645 +12144603 126 18114473331577647148 +12633257 1 15983988227309864398 +12643181 29 18341891913750076642 +12788726 201 17831301967302166555 +14117953 113 18336267860514366685 +14251751 18 18342178925277060078 +14394314 77 18335700568285321528 +14420673 8 18412831300115250774 +15021287 119 17894918467911374476 +15064986 96 18338529551706325539 +15230672 131 18410853214441255410 +15439362 3 18124035634054365929 +15537594 2 17894904140105722914 +15849732 13 18186804660027295045 +16110190 28 18411700998056703950 +18603816 31 17846203484403721983 +21781055 127 18199760154831560001 +23516275 137 18118705248363696538 +23559900 14 18200304545587502632 +23569917 315 18411703219024814295 +249057 3 18335422374009984709 +335352 9 18411135840489910813 +34797466 226 11746938659928272808 +3552219 110 11963397302201073215 +397830 11 17915731180302812752 +4017518 198 18202002114500533063 +5081480 168 15719671078142804438 +559249 180 18410013273345664875 +6009941 240 18130790087895527082 +6371380 46 18131627876858736913 +6691757 9 18059866069076780259 +7970288 3 17619064375073331342 + +> +639.25 +20.25 +4.09 +1.8 +16.3 +4.26 +-0.65 +-3.6 +-1.28 +-4.23 +2.25 +1.57 +-0.83 +-1.43 + +> +1305.407 + +> +379.3 + +> +2 +5 +10 + +$$$$ diff -r 000000000000 -r 12b984e59d12 data/3769547719206621421Inactive.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/data/3769547719206621421Inactive.sdf Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,266420 @@ +54679406 + -OEChem-09031415243D + + 71 75 0 1 0 0 0 0 0999 V2000 + 3.4719 0.0903 1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4385 -3.7430 -2.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5544 -1.3744 3.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9122 1.4859 2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2861 -1.0628 2.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3665 2.1827 -2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6685 -0.9671 1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2281 4.2163 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6269 0.9201 -0.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6244 2.8554 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9351 3.3067 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7939 -0.7374 -0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0446 -2.5909 -0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6700 -1.4966 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3364 -0.1638 1.1469 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3766 0.3621 -1.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0235 -3.5403 -0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4659 -1.8937 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4712 -1.1787 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5743 1.1444 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4156 -3.0307 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4105 1.5224 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8417 -1.7395 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5542 1.9026 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8305 -2.1961 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0625 -4.9273 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3596 -3.4505 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1519 1.9210 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6071 -0.1422 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1717 -1.7743 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7217 3.1161 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6854 -3.0304 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0898 -2.1894 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6213 3.9011 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0059 4.3030 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2851 2.3626 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2582 3.4566 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7839 2.1798 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5490 -1.5090 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8807 -3.2201 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8941 -0.8039 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1170 -1.9466 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5258 -0.0607 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2393 -4.8866 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5995 -5.6348 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0675 -5.3624 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1706 0.5335 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3257 -4.1413 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0673 -4.1173 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1601 2.2298 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5705 2.8480 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2209 1.5501 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5901 0.2882 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7297 -0.7836 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3781 -0.7641 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4689 2.3411 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5357 -0.8430 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3997 -3.3608 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1277 -1.8686 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9317 1.9075 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5286 4.4316 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3893 4.6067 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7685 1.4017 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9066 4.9972 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0384 4.8838 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0868 2.7781 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0157 3.9788 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7020 3.2112 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9955 1.3155 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2921 2.0213 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6152 -0.8050 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 47 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 48 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 20 1 0 0 0 0 + 4 56 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 57 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 30 1 0 0 0 0 + 7 71 1 0 0 0 0 + 8 31 2 0 0 0 0 + 9 16 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 60 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 21 25 2 0 0 0 0 + 21 27 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 31 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 32 2 0 0 0 0 + 27 49 1 0 0 0 0 + 28 50 1 0 0 0 0 + 28 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 29 54 1 0 0 0 0 + 29 55 1 0 0 0 0 + 30 33 2 0 0 0 0 + 32 33 1 0 0 0 0 + 32 58 1 0 0 0 0 + 33 59 1 0 0 0 0 + 34 61 1 0 0 0 0 + 34 62 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 64 1 0 0 0 0 + 35 65 1 0 0 0 0 + 36 38 1 0 0 0 0 + 36 63 1 0 0 0 0 + 36 66 1 0 0 0 0 + 37 38 1 0 0 0 0 + 37 67 1 0 0 0 0 + 37 68 1 0 0 0 0 + 38 69 1 0 0 0 0 + 38 70 1 0 0 0 0 +M END +> +54679406 + +> +1 + +> +1 +42 +40 +82 +25 +50 +57 +56 +34 +9 +80 +64 +4 +37 +30 +70 +11 +46 +60 +18 +28 +35 +12 +49 +68 +2 +81 +33 +10 +39 +36 +16 +83 +77 +43 +45 +14 +62 +51 +44 +7 +24 +52 +5 +29 +61 +69 +3 +75 +20 +38 +17 +41 +23 +79 +76 +21 +32 +59 +6 +13 +31 +63 +78 +48 +8 +65 +15 +26 +47 +66 +53 +74 +27 +67 +58 +72 +19 +73 +22 +55 +54 +71 + +> +42 +1 -0.68 +10 -0.73 +11 -0.81 +13 0.14 +15 0.48 +16 0.33 +17 0.42 +18 -0.12 +19 0.49 +2 -0.68 +20 -0.06 +21 -0.14 +22 0.49 +23 0.05 +24 0.03 +25 0.03 +27 -0.15 +28 0.27 +29 0.27 +3 -0.57 +30 0.08 +31 0.62 +32 -0.15 +33 -0.15 +34 0.57 +35 0.27 +36 0.27 +4 -0.53 +47 0.4 +48 0.4 +49 0.15 +5 -0.53 +56 0.45 +57 0.45 +58 0.15 +59 0.15 +6 -0.57 +60 0.37 +7 -0.53 +71 0.45 +8 -0.57 +9 -0.81 + +> +6.6 + +> +19 +1 1 acceptor +1 1 donor +1 10 donor +1 11 cation +1 2 acceptor +1 2 donor +1 24 anion +1 3 acceptor +1 4 donor +1 5 donor +1 6 acceptor +1 7 donor +1 8 acceptor +1 9 cation +5 11 35 36 37 38 rings +6 12 13 14 15 18 19 rings +6 12 15 16 20 22 24 rings +6 13 17 18 21 23 25 rings +6 21 25 27 30 32 33 rings + +> +38 + +> +3 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +168 + +> +0342576E00000001 + +> +111.6071 + +> +96.581 + +> +10483366 6 17835256549438762726 +11513181 2 18341897359378647454 +11578080 2 18058146433223183464 +12156800 1 18267839796981975744 +12293681 4 17898866891855671402 +12788726 201 18336541741724516605 +13122387 1 17618214006450923245 +1361 2 18124025738265366061 +14114211 80 18057335989816223577 +15297060 5 18200313208399122233 +15664445 248 16538477648771422663 +15968369 153 18270108158817294761 +17921350 177 17679295265870916021 +19319366 153 17749953245936483329 +19930381 70 16177637754014885631 +20764821 26 18267580217853911487 +20775438 99 17981302527567555719 +21857420 4 16904048442547856263 +23559900 14 17111847068467824837 +238 59 17616548254518485049 +3052486 1 18336253609432822960 +3388396 114 17619912098854364701 +35225 105 18335968810330767349 +354706 35 17827896470063163557 +4066623 53 18053653965354984957 +463206 1 15887446218343821733 +5171179 24 18128253600401931504 +5776283 40 17836665023474864358 +5895379 119 18338783581044838163 +59444896 2 17968645069904288104 +6287921 2 17549815591547677725 + +> +720.12 +8.65 +6.87 +2.03 +1.07 +0.24 +-0.87 +6.88 +2.6 +6.69 +2.26 +-1.07 +-0.89 +-1.43 + +> +1576.943 + +> +385.6 + +> +2 +5 +10 + +$$$$ +54677972 + -OEChem-09031415243D + + 36 38 0 1 0 0 0 0 0999 V2000 + -1.8090 1.7071 -0.2986 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2453 2.9064 0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4205 1.7437 -1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1000 -2.5357 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4617 -1.9330 0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4083 1.0269 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5805 0.9276 0.6326 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9580 0.3137 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0801 1.4336 -0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0920 0.5129 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7169 -0.8345 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2819 -0.4089 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2898 -1.2338 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4217 0.9275 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6649 1.0811 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7445 -1.7834 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1376 -0.7728 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4220 -0.0339 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0853 -1.3858 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3730 0.3309 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1929 -0.7909 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4625 -0.2996 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8003 -0.8989 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6917 1.9777 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5732 0.6145 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2034 0.6189 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6534 2.1424 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5234 -2.8470 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4646 0.2677 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8676 -2.1352 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5328 1.2201 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1467 -2.7224 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9318 -1.8127 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3299 -0.7880 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3926 -0.4140 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7416 -1.9668 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 20 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 28 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 33 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 34 1 0 0 0 0 + 23 35 1 0 0 0 0 + 23 36 1 0 0 0 0 +M END +> +54677972 + +> +0.6 + +> +1 +5 +4 +2 +3 +11 +9 +12 +7 +10 +6 +8 + +> +30 +1 1.45 +10 -0.01 +11 0.03 +12 0.21 +13 0.05 +14 -0.15 +15 0.36 +16 -0.15 +17 0.62 +18 -0.15 +19 -0.15 +2 -0.65 +20 0.35 +21 -0.15 +22 -0.04 +23 0.18 +24 0.15 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.37 +32 0.45 +33 0.15 +4 -0.53 +5 -0.57 +6 -0.02 +7 -0.68 +8 -0.49 +9 -0.41 + +> +3.2 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 acceptor +1 8 donor +5 6 9 20 21 22 rings +6 1 7 10 11 12 13 rings +6 10 11 14 16 18 19 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +21 + +> +034251D400000001 + +> +57.9973 + +> +40.632 + +> +10366900 7 16950286191855926816 +10411042 1 18123188168082199255 +10730089 173 18411138034933167278 +11315181 36 18343869918352359200 +11524674 6 16845573127615368718 +11578080 2 16589973933420571967 +11961588 58 17097186395893331965 +12011746 2 18342166783494100775 +12107183 9 17614555948323680954 +12166972 35 17821451278913710324 +12236239 1 18187082862602526438 +12390115 104 17986404299727106105 +12403259 415 18340758291613615032 +12403814 3 18186236217322015125 +12788726 201 17631734846628696985 +13288520 33 18411700993560789349 +13533116 47 17775286020185369006 +13862211 1 18341330088999147535 +15042514 8 18338518672163936623 +15183329 4 18410300173425428110 +15196674 1 18409448119710030412 +167882 2 17169847801455079397 +16945 1 18268997471552440343 +17349148 13 16805328781698338526 +18681886 176 18413102888562029834 +200 152 18202282506928491938 +21236236 1 18342740685297959977 +21267235 1 18335707182598384339 +2297311 6 18341619217237937774 +23175994 123 17203331139008523513 +23352939 185 18343307002147383369 +23402539 116 18341326764414703951 +23536379 177 18333731316894694018 +23557571 272 18412548695171238197 +23559900 14 18200588211477270200 +23622692 88 11312054361352410547 +3004659 81 18409167715008266994 +335352 9 18411418419188638717 +350125 39 18410009918976024842 +3545911 37 18342176653265890086 +4073 2 17895479258498377586 +4214541 1 18409729543579585236 +4325135 7 18411136922272802735 +474 4 17458632237246219532 +474229 33 18412263938924260031 +5104073 3 18409446994570881562 +559249 180 18336823079600254202 +59755656 215 18341618084037128046 +7495541 125 17917708041599645360 + +> +432.89 +13.05 +2.2 +0.96 +16.44 +0.28 +0.27 +-2.06 +-1.05 +-1.57 +-0.12 +-0.27 +0.41 +-0.22 + +> +928.228 + +> +240.5 + +> +2 +5 +10 + +$$$$ +54677971 + -OEChem-09031415243D + + 33 35 0 1 0 0 0 0 0999 V2000 + -2.5574 1.5731 0.2630 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5817 -2.4609 0.0901 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4452 2.3934 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3057 1.8494 1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6717 -2.3828 -0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3339 -0.1661 -2.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0789 1.3384 -0.5664 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7556 -0.0170 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7498 -0.0127 1.5726 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3260 0.0513 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4627 0.0224 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5769 -1.0627 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1849 -1.0998 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6832 -0.1946 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2682 2.5569 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9751 -0.0649 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9605 -1.5402 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1685 -0.0751 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8700 -0.1934 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2577 -0.2518 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1002 -0.0722 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8922 -0.1907 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4192 0.5555 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4482 2.7056 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2654 2.4741 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9066 3.4430 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9077 -2.0294 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2917 0.0710 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2728 -2.3367 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4483 -0.2463 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8451 -0.3446 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5463 -0.0205 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9727 -0.2343 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 17 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 21 2 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 31 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 32 1 0 0 0 0 + 22 33 1 0 0 0 0 +M END +> +54677971 + +> +0.6 + +> +1 +6 +7 +3 +5 +2 +4 +10 +9 +8 + +> +30 +1 1.5 +10 -0.06 +11 0.21 +12 -0.01 +13 0.12 +14 -0.15 +15 0.36 +16 0.62 +17 -0.11 +18 0.43 +19 -0.15 +2 -0.08 +20 -0.15 +21 0.16 +22 -0.15 +23 0.15 +27 0.15 +28 0.37 +29 0.45 +3 -0.65 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.65 +5 -0.53 +6 -0.57 +7 -0.68 +8 -0.55 +9 -0.62 + +> +3.2 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 acceptor +1 8 donor +1 9 acceptor +5 2 10 12 14 17 rings +6 1 7 10 11 12 13 rings +6 9 18 19 20 21 22 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +034251D300000001 + +> +66.552 + +> +45.732 + +> +10 15 17988632039592350802 +10319926 262 18269548348279420538 +11045977 3 18060698407483774585 +11315181 36 18113617898034008836 +11370993 144 17202779106524416463 +11595378 159 18335695014554965474 +12107183 9 17611456442077098114 +12236239 1 17603870009303201510 +12403259 415 17775571922740020596 +12596602 18 18114461253575163896 +12633257 1 18059584627953432009 +13140716 1 18195541504840428163 +13583140 156 18200296750442814798 +13675066 3 17918274264323394726 +13862211 1 18336827606321977111 +14178342 30 18269572554430121105 +14341114 176 18272936046330008944 +14420673 8 17904194833510841594 +14849402 71 18042120033716658132 +15099037 37 18412827988705502021 +16945 1 18337123319431155159 +17349148 13 17894636971449076278 +17804303 29 18341897432577128785 +17844677 252 18342181081250604448 +1813 80 17167867431058526302 +18222031 100 18337105773582545710 +19377110 9 17821998840547786624 +19489759 90 18411980256297189179 +19784866 240 16732702761544948803 +200 152 16515400772446613372 +20600515 1 18270411601755003349 +20645477 56 17560796658633802774 +20645477 70 14923932441352937418 +21033648 144 14835822016188315848 +21033648 29 17203316793738451976 +21267235 1 18261966218392601470 +21792961 116 17632302242912388622 +22182313 1 18200889365783030975 +2297311 6 18340497703104608268 +23366157 5 17681560560340392629 +23402539 116 18342735247726964671 +23557571 272 18271818899091755436 +23559900 14 18198354957311238046 +2748010 2 17977405845426108695 +2838139 119 15195013670163637297 +3009799 131 18337094732044463279 +335352 9 18408042936193345127 +351380 3 17676485072890264674 +5104073 3 18271526373739562650 +57724786 102 16271641308543954400 +602551 16 18411138052408611010 +633830 44 14045750348005877772 +90316 7 18187926132007621252 + +> +422.03 +11.87 +2.23 +1.29 +11.94 +0.62 +0.13 +-3.28 +3.49 +-3.43 +-0.19 +1.14 +0.19 +-0.08 + +> +895.646 + +> +237.2 + +> +2 +5 +10 + +$$$$ +54676540 + -OEChem-09031415243D + + 81 84 0 1 0 0 0 0 0999 V2000 + -3.9265 -1.2069 2.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6972 3.6800 -1.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4604 0.7141 3.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0487 -1.7139 1.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2489 1.3835 2.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6642 -2.5256 -2.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4141 2.1389 1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7516 -4.2125 -0.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3106 -4.5002 0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2869 -2.9265 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0215 -2.1812 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6060 -2.3565 -0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9367 -2.0381 -0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6412 2.6816 -0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7735 -0.0528 -0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6951 2.2533 0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0314 1.0805 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0203 -0.5425 1.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0700 -1.2153 -1.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1022 3.5276 -0.5717 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8068 1.6984 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4449 0.6410 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9014 -1.5233 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5767 3.5061 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8068 -1.9896 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4986 1.9572 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7585 -2.1541 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1872 2.7777 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5068 4.7771 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0832 4.2741 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2970 -3.2304 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2587 -1.5101 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5896 2.8096 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5994 -3.0249 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4733 4.3008 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2255 3.5655 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8738 -3.0192 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2437 -2.6557 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2948 -1.6254 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5055 -0.4704 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5992 -3.3578 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5069 0.5790 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6910 1.6873 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7091 0.4182 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6470 2.5536 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6870 1.4237 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1173 0.7015 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4473 -0.7940 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1010 4.7623 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1579 5.6946 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5975 4.8673 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4190 -1.5848 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6585 3.7688 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4858 4.8659 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1199 -3.8685 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4550 -3.9189 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5850 -2.8303 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0269 -2.2496 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6670 -0.8824 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1489 -0.9101 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3723 -2.3673 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3308 0.8937 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9662 4.8959 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3099 3.5953 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6257 -1.3653 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3423 2.2938 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9485 -3.8318 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8533 -3.4510 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7998 -1.3103 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1910 -3.4121 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2551 -2.1378 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0143 -1.2127 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8576 -0.8718 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5490 0.0281 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4698 0.0945 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1523 1.0074 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0552 1.2672 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7336 2.1790 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5297 -4.9226 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5457 2.2412 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7920 3.3848 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 52 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 53 1 0 0 0 0 + 3 22 2 0 0 0 0 + 4 23 1 0 0 0 0 + 4 61 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 62 1 0 0 0 0 + 6 25 2 0 0 0 0 + 7 33 1 0 0 0 0 + 7 66 1 0 0 0 0 + 8 34 2 0 0 0 0 + 9 41 1 0 0 0 0 + 9 79 1 0 0 0 0 + 10 41 2 0 0 0 0 + 11 19 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 65 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 69 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 80 1 0 0 0 0 + 14 81 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 29 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 2 0 0 0 0 + 23 27 2 0 0 0 0 + 24 28 2 0 0 0 0 + 24 30 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 34 1 0 0 0 0 + 28 33 1 0 0 0 0 + 29 49 1 0 0 0 0 + 29 50 1 0 0 0 0 + 29 51 1 0 0 0 0 + 30 35 2 0 0 0 0 + 30 54 1 0 0 0 0 + 31 55 1 0 0 0 0 + 31 56 1 0 0 0 0 + 31 57 1 0 0 0 0 + 32 58 1 0 0 0 0 + 32 59 1 0 0 0 0 + 32 60 1 0 0 0 0 + 33 36 2 0 0 0 0 + 35 36 1 0 0 0 0 + 35 63 1 0 0 0 0 + 36 64 1 0 0 0 0 + 37 67 1 0 0 0 0 + 37 68 1 0 0 0 0 + 38 39 1 0 0 0 0 + 38 41 1 0 0 0 0 + 38 70 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 71 1 0 0 0 0 + 39 72 1 0 0 0 0 + 40 42 1 0 0 0 0 + 40 73 1 0 0 0 0 + 40 74 1 0 0 0 0 + 42 43 1 0 0 0 0 + 42 75 1 0 0 0 0 + 42 76 1 0 0 0 0 + 43 77 1 0 0 0 0 + 43 78 1 0 0 0 0 +M END +> +54676540 + +> +1.2 + +> +1 +31 +49 +5 +53 +64 +13 +4 +62 +55 +42 +8 +51 +56 +9 +37 +11 +25 +22 +7 +30 +48 +39 +12 +19 +67 +14 +21 +57 +18 +29 +40 +36 +35 +60 +66 +23 +20 +52 +47 +3 +50 +16 +43 +34 +63 +10 +2 +41 +44 +54 +33 +28 +65 +46 +24 +45 +15 +38 +61 +6 +59 +26 +27 +17 +58 +32 + +> +50 +1 -0.68 +10 -0.57 +11 -0.81 +12 -0.73 +13 -0.9 +14 -0.99 +16 0.14 +18 0.48 +19 0.33 +2 -0.68 +20 0.42 +21 -0.12 +22 0.49 +23 -0.06 +24 -0.14 +25 0.49 +26 0.05 +27 0.03 +28 0.03 +3 -0.57 +30 -0.15 +31 0.27 +32 0.27 +33 0.08 +34 0.62 +35 -0.15 +36 -0.15 +37 0.57 +38 0.33 +4 -0.53 +41 0.66 +43 0.27 +5 -0.53 +52 0.4 +53 0.4 +54 0.15 +6 -0.57 +61 0.45 +62 0.45 +63 0.15 +64 0.15 +65 0.37 +66 0.45 +69 0.36 +7 -0.53 +79 0.5 +8 -0.57 +80 0.36 +81 0.36 +9 -0.65 + +> +11.6 + +> +24 +1 1 acceptor +1 1 donor +1 10 acceptor +1 11 cation +1 12 donor +1 13 cation +1 13 donor +1 14 cation +1 14 donor +1 2 acceptor +1 2 donor +1 27 anion +1 3 acceptor +1 4 donor +1 5 donor +1 6 acceptor +1 7 donor +1 8 acceptor +1 9 acceptor +3 9 10 41 anion +6 15 16 17 18 21 22 rings +6 15 18 19 23 25 27 rings +6 16 20 21 24 26 28 rings +6 24 28 30 33 35 36 rings + +> +43 + +> +5 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +168 + +> +03424C3C00000001 + +> +108.8779 + +> +122.062 + +> +11093857 51 17188098715587236999 +12156800 1 17389908263611032173 +13560911 43 18336259132407467507 +13627167 48 18268448879754221022 +14394314 77 18343028799983198881 +15001296 14 18264486188065209510 +15264996 151 18259982673951991582 +15320467 1 18338796840268231772 +15513586 35 18341061778149966794 +16067690 210 17896601674695762490 +17899979 19 18411139173215487111 +17974551 9 11032914662189170813 +20764821 26 18265895748791737100 +20775530 9 18201427125315229005 +21344244 246 18051407676607047103 +469060 322 18268160768636656915 +6036956 94 18335991951620332972 +6608658 132 18338527339360565238 +9961470 85 17766273563510583280 + +> +806.3 +13.13 +7.37 +1.95 +20.57 +2.75 +0.82 +-7.36 +-1.25 +2.28 +-2.67 +-1.56 +0.18 +-1.47 + +> +1727.804 + +> +439.5 + +> +2 +5 +10 + +$$$$ +54676537 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + -2.6378 -0.6615 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5320 0.8423 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7573 0.2111 2.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8746 3.6354 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5150 -2.4109 0.5462 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.7592 -2.8859 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6706 -2.2680 -0.3708 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.2741 1.3183 0.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0367 0.5790 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2534 2.4731 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4410 0.3660 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8174 0.3809 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0726 -0.3665 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4433 0.0427 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5600 -0.3316 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3919 0.1905 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2033 3.6124 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4464 -0.8681 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6299 -1.2045 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4619 -0.6824 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9246 -0.6071 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5809 -1.3798 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2475 4.7575 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6253 -1.5909 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1102 -1.3303 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4597 -1.8218 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3879 1.7907 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7382 2.9445 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5184 2.1462 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8423 -0.2133 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3128 0.7270 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6916 -1.7300 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1836 -0.7939 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6931 -0.2614 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5354 4.3859 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9873 5.4935 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2666 5.2363 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8935 -1.9717 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7590 -1.5126 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3461 1.1893 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3803 -2.3834 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 40 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 17 2 0 0 0 0 + 5 7 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 21 2 0 0 0 0 + 15 19 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 24 2 0 0 0 0 + 19 22 2 0 0 0 0 + 19 32 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 34 1 0 0 0 0 + 23 35 1 0 0 0 0 + 23 36 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 38 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 39 1 0 0 0 0 + 26 41 1 0 0 0 0 +M CHG 2 5 -1 7 1 +M END +> +54676537 + +> +0.8 + +> +1 +30 +13 +18 +19 +33 +4 +32 +21 +34 +22 +20 +14 +12 +8 +26 +31 +16 +17 +9 +15 +29 +24 +25 +6 +28 +3 +2 +11 +27 +7 +5 +10 +23 + +> +35 +1 -0.23 +10 0.06 +11 -0.14 +12 0.05 +13 0.03 +14 0.71 +15 -0.15 +16 -0.15 +17 0.45 +18 0.08 +19 -0.15 +2 -0.53 +20 -0.15 +21 -0.15 +22 0.13 +23 0.06 +24 -0.15 +25 -0.15 +26 -0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.45 +41 0.15 +5 -0.52 +6 -0.52 +7 0.91 +8 0.28 +9 -0.12 + +> +5 + +> +9 +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +6 1 9 12 13 14 18 rings +6 11 15 16 19 20 22 rings +6 13 18 21 24 25 26 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +03424C3900000001 + +> +85.7377 + +> +45.78 + +> +10254770 206 15523198889556550898 +10319926 262 14620248415707735559 +11045515 52 18336827489962059100 +11578080 2 17560500872921716337 +12363563 72 18335988584022444366 +12633257 1 13901896830480649819 +12788726 201 17828478064131492656 +13009979 54 17774457013459342424 +133893 2 18193299574023332232 +13533116 47 18197219355358168179 +13544653 18 18131346410308319603 +13681431 1 18336271218788511640 +13899415 180 18409722937608686668 +13911987 19 18042988608745696686 +13955234 65 18124879207541886401 +14341114 328 15554160466931247323 +14856354 85 15554148330265980366 +15219462 58 17756748408453946513 +15475509 35 17342649295835548087 +15475509 8 18265325115516609925 +17539 30 18120370956633973140 +1813 80 18201451258910538740 +18915476 22 18046356498043969433 +19784866 34 8430312433118517550 +20645477 70 18263919020242828871 +20693207 138 17676758873097735279 +20775438 99 17755574194196753683 +21304303 282 17250310822837931164 +23559900 14 17096081514918034557 +24893989 43 16606519474278865261 +3057174 1 17615141305005954204 +376196 1 17176009563776059257 +46194498 28 18189321545854985679 +463206 1 18186516592466215827 +70251023 43 18408604786155045001 +7970288 3 18411982425330494622 +9981440 41 13338159734592810518 + +> +494.87 +10.14 +3.95 +1.83 +4.38 +5.22 +-0.49 +-11.63 +2.03 +-6.18 +1.41 +0.78 +-0.16 +0.6 + +> +1080.497 + +> +266.7 + +> +2 +5 +10 + +$$$$ +54676228 + -OEChem-09031415243D + + 36 38 0 1 0 0 0 0 0999 V2000 + 1.7063 -1.7201 0.2766 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3103 -1.7610 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1062 -2.9244 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1364 2.5400 0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4385 2.0355 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5089 -0.8888 -0.6500 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0111 -0.1999 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0865 -1.3224 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0287 -0.5675 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6987 0.7922 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 0.4512 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2852 1.2378 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3443 -1.0253 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5941 -1.0274 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7575 1.7078 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1542 0.8621 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3762 -0.0963 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0847 1.2666 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4262 -0.1709 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0483 1.0475 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4374 1.0865 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4358 -1.2456 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1518 -0.0776 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5791 -2.0844 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2564 -0.5309 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5189 -0.5866 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5484 -2.0845 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5720 2.7787 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4085 -0.4317 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8918 1.9906 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6087 -1.1189 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1897 2.7579 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5623 1.9867 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9640 2.0215 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9458 -2.1806 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2350 -0.0707 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 9 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 28 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 34 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 35 1 0 0 0 0 + 23 36 1 0 0 0 0 +M END +> +54676228 + +> +0.6 + +> +2 +7 +4 +1 +12 +8 +10 +14 +6 +11 +13 +3 +9 +5 + +> +33 +1 1.45 +10 0.03 +11 0.21 +12 0.05 +13 -0.15 +14 0.36 +15 -0.15 +16 0.62 +17 -0.15 +18 -0.15 +19 0.43 +2 -0.65 +20 -0.15 +21 -0.15 +22 0.16 +23 -0.15 +24 0.15 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.37 +32 0.45 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 -0.53 +5 -0.57 +6 -0.68 +7 -0.55 +8 -0.62 +9 -0.01 + +> +3.2 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 acceptor +1 7 donor +1 8 acceptor +6 1 6 9 10 11 12 rings +6 8 19 20 21 22 23 rings +6 9 10 13 15 17 18 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +03424B0400000002 + +> +74.4096 + +> +45.707 + +> +10906281 52 18188793706753118265 +11045977 3 18334579074339659123 +11421498 54 16773809055873976251 +11488393 25 17773332144614482158 +11578080 2 17097196239014011821 +11963148 33 18335415802694756290 +12011746 2 18408326587953700334 +12107183 9 17692536607210791217 +12236239 1 17775004591735438553 +12592029 89 18271808999804333798 +12596602 18 17060337474420816475 +12788726 201 17702667640651595017 +13402501 40 18333733541682498235 +14341114 176 18410860971025032745 +14787075 74 18334013917100030186 +14790565 3 17977668937484551508 +14955137 171 18060703892352254964 +15196674 1 18409448093903121473 +15927050 60 17621882419338472484 +1601671 61 18131069337746894844 +16945 1 18197221348180424994 +17349148 13 15574720166276268781 +17834072 33 18413669123595596603 +1813 80 16805326578649187045 +200 152 18273213097453650209 +20261772 1 18059851796256929302 +20645477 70 18410009901326670190 +21267235 1 18412549778331126158 +21421861 104 17896595077267260923 +21521721 280 18200878486699662688 +21709351 56 18337383941919956237 +23402539 116 18259700112427825845 +23557571 272 17458341897320139773 +23559900 14 18337102462859534401 +239999 70 18341899571734813918 +2871803 45 18260828176760724320 +3004659 81 18259704480567736920 +335352 9 18411138057104193422 +33824 294 18408322172606163282 +34934 24 18411415116216369503 +350125 39 18410292532014256004 +3545911 37 18409730664777143473 +4073 2 17968101962130159667 +4214541 1 18409166593890213273 +42630746 31 18343866606610930958 +4340502 62 17967811665411708178 +465052 167 18341618139253926502 +5104073 3 18410572851501969769 +5283173 99 18041552526085199573 +542803 24 17489591151963823857 +5486654 2 18334582368790552086 +59755656 215 18411143506964284286 +8272917 22 18411139112906642158 +9709674 26 18334863822735830395 +9999458 23 18187082897115310844 + +> +438.76 +12.73 +2.25 +0.97 +12.33 +0.26 +-0.29 +-0.64 +1.34 +-1.19 +0.12 +-0.22 +0.39 +0.33 + +> +945.216 + +> +241.7 + +> +2 +5 +10 + +$$$$ +54676038 + -OEChem-09031415243D + + 37 40 0 0 0 0 0 0 0999 V2000 + 2.4050 -1.8146 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4069 1.8164 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2154 1.9620 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2113 -1.9684 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4363 -2.4066 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4350 2.4040 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0113 -0.0057 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2230 -0.2094 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2201 0.2046 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1942 -0.7029 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1964 0.6990 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3466 -0.3916 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3460 0.3918 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4183 0.8644 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4155 -0.8616 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3026 1.5530 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3034 -1.5548 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3888 -1.2945 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3874 1.2957 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4756 -1.2342 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4811 1.2408 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4574 0.9388 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4617 -0.9338 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5010 -0.3250 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5073 0.3327 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1010 -0.8513 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1150 0.8378 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3876 -2.2910 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3877 2.2902 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5124 2.2285 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5055 -2.2198 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2623 -1.6441 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2573 1.6500 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3416 0.6091 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3332 -0.5984 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3945 2.1186 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3901 -2.1248 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 19 2 0 0 0 0 + 14 21 2 0 0 0 0 + 15 20 2 0 0 0 0 + 18 23 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 29 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 31 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 30 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 33 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 32 1 0 0 0 0 + 24 35 1 0 0 0 0 + 25 34 1 0 0 0 0 +M END +> +54676038 + +> +0.6 + +> +1 +7 +8 +12 +4 +11 +3 +2 +9 +10 +5 +6 + +> +35 +1 -0.23 +10 0.05 +11 0.05 +12 0.03 +13 0.03 +14 0.08 +15 0.08 +16 0.71 +17 0.71 +18 -0.15 +19 -0.15 +2 -0.23 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +28 0.15 +29 0.15 +3 -0.53 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.45 +37 0.45 +4 -0.53 +5 -0.57 +6 -0.57 +7 0.28 +8 -0.12 +9 -0.12 + +> +2 + +> +8 +1 3 donor +1 4 donor +1 5 acceptor +1 6 acceptor +6 1 8 11 13 15 17 rings +6 12 14 18 21 23 25 rings +6 13 15 19 20 22 24 rings +6 2 9 10 12 14 16 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +03424A4600000001 + +> +83.2707 + +> +40.65 + +> +10498660 4 14620790483703951267 +10674148 151 18201167637695632140 +11796584 16 15068614989780754041 +12363563 72 15430042032373089047 +12422481 6 18338798905472319539 +12596602 18 18342740727688172049 +12633257 1 18410855490192932984 +12730499 353 13901913327344071565 +12892183 10 18338516335284223110 +12954195 1 13118264976902120639 +12969540 114 14261350228510808913 +13140716 1 18122626316632064205 +13544653 18 17313103051035828885 +13583140 156 18338783546843901197 +13782708 43 15575541442266502258 +13914758 101 17822004295229832517 +14178342 30 18190463744646180356 +14251751 18 15285648732586007281 +14341114 176 18335139774183852450 +14341114 328 18341898514650431057 +14848178 5 15791735191344838931 +14849402 71 18266452295656646504 +15183329 4 9439407925502308403 +15209294 21 18131346419040665974 +15210252 30 13470400076650876810 +15685185 35 17027993270396960692 +17349148 13 17385734581511290723 +17980427 23 17704070724947429453 +1813 80 17386016052266842141 +19377110 9 18338517546459725873 +193927 3 15647057044688703258 +19784866 240 15213023739103386729 +1979834 28 18341626884018636391 +19862831 5 8934997062292343431 +20028762 73 18260266373406381394 +20261772 1 18411134745156945638 +20511986 3 18410844452955313115 +20739085 24 18260551096078811742 +20775438 99 12111211436292765929 +20871999 31 8358261461983307590 +21033648 29 17059792052439764147 +21120745 212 16624869442946097798 +21756936 100 17560790074591375782 +221357 26 8934993755420850091 +23559900 14 17772217257045211533 +2637199 183 11312057621570353917 +26918003 58 17821441361649191223 +2838139 119 13973688295301331931 +3009799 131 11167941360427634226 +38570 142 17898875671249171596 +392239 28 18408602586593869139 +4058900 60 11671243898884676861 +463206 1 14201689688195360617 +465052 167 17240767293915800482 +5104073 3 18338798888292451027 +7064713 232 18201441359005691825 +7808743 9 17060615628897118562 +960060 61 9223230750064294050 + +> +479.27 +12.45 +2.08 +1.61 +0.06 +0 +0.02 +-0.03 +9.1 +0.01 +-0.29 +-0.02 +0 +-0.97 + +> +1078.333 + +> +248.5 + +> +2 +5 +10 + +$$$$ +54675779 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + 0.3543 2.6174 1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5845 0.5267 -2.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2545 2.8462 1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1573 0.2107 -3.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4114 -2.1043 -1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8834 -1.6278 -1.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0671 -0.5784 2.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5618 -2.7786 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3645 -3.3277 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0597 1.2608 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0797 -3.4647 0.9308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5699 1.3497 -0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9635 1.6986 -0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2187 1.4898 0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5431 0.2751 -1.3122 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7323 1.0888 0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3758 2.0016 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9887 0.4898 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2310 0.3331 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7439 -1.1412 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1394 0.7331 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6792 -0.3274 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9026 -0.4931 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2105 -1.4339 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2324 2.7721 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9372 -0.4511 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1123 0.7485 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1838 2.5881 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0969 1.0579 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7077 -1.5870 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2950 -2.8270 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8623 -0.3899 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6611 -1.5558 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7115 2.3290 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7026 2.5803 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0385 0.6140 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6230 1.7638 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7532 3.7197 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2101 3.0376 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4038 2.1979 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4827 3.4068 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6183 -0.2013 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7908 3.6559 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3072 1.6542 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6086 2.6929 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9004 3.3881 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2213 2.7723 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9344 1.6607 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2049 0.0053 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0800 1.3323 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3113 -1.6911 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 -1.5535 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6086 -0.3624 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2553 -2.4340 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2135 -3.0109 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0057 -4.4292 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1840 -3.4316 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 43 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 20 1 0 0 0 0 + 5 51 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 52 1 0 0 0 0 + 7 22 2 0 0 0 0 + 8 30 1 0 0 0 0 + 8 57 1 0 0 0 0 + 9 31 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 55 1 0 0 0 0 + 11 56 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 21 26 2 0 0 0 0 + 21 27 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 31 1 0 0 0 0 + 25 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 32 2 0 0 0 0 + 27 44 1 0 0 0 0 + 28 45 1 0 0 0 0 + 28 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 29 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 29 50 1 0 0 0 0 + 30 33 2 0 0 0 0 + 32 33 1 0 0 0 0 + 32 53 1 0 0 0 0 + 33 54 1 0 0 0 0 +M END +> +54675779 + +> +0.8 + +> +2 +6 +4 +3 +5 +1 + +> +42 +1 -0.68 +10 -0.81 +11 -0.8 +13 0.14 +14 0.28 +15 0.48 +16 0.33 +17 0.42 +18 -0.12 +19 0.49 +2 -0.68 +20 -0.06 +21 -0.14 +22 0.49 +23 0.05 +24 0.03 +26 0.03 +27 -0.15 +28 0.27 +29 0.27 +3 -0.68 +30 0.08 +31 0.62 +32 -0.15 +33 -0.15 +4 -0.57 +41 0.4 +42 0.4 +43 0.4 +44 0.15 +5 -0.53 +51 0.45 +52 0.45 +53 0.15 +54 0.15 +55 0.37 +56 0.37 +57 0.45 +6 -0.53 +7 -0.57 +8 -0.53 +9 -0.57 + +> +2.6 + +> +19 +1 1 acceptor +1 1 donor +1 10 cation +1 11 donor +1 2 acceptor +1 2 donor +1 24 anion +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +1 7 acceptor +1 8 donor +1 9 acceptor +6 12 13 14 15 18 19 rings +6 12 15 16 20 22 24 rings +6 13 17 18 21 23 26 rings +6 21 26 27 30 32 33 rings + +> +33 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +168 + +> +0342494300000002 + +> +116.2084 + +> +96.611 + +> +10675989 125 17192065259039785017 +10863032 1 18338793408072754472 +11421498 54 17898886588333214685 +11578080 2 17968651605932396628 +11595378 159 18341900709827027657 +11640471 11 12607114046719558277 +12166972 35 8070036540360986032 +12363563 72 15430033262192288679 +12422481 6 17346594124485458142 +12553582 1 18336841895719803831 +12633257 1 18202004378032089577 +12930653 34 18408597050423423348 +13140716 1 17980201112636127945 +13224815 77 18260551117057795225 +13583140 156 18339630183640141765 +13726171 33 17699885897381688368 +13782708 43 16226873447547926842 +14223421 5 18341901749056197685 +14341114 328 18269280217016908328 +14787075 74 18196937896859726188 +14856354 85 18268711795781469918 +14955137 171 17703240636259675728 +17349148 13 17313110790656820288 +17809404 112 17313093164485765931 +17974551 9 17623834743608164482 +1813 80 17095250202691848999 +18981168 100 14836108988105986558 +20775530 9 17607244255844533683 +21033648 29 15267345145233179107 +21421861 104 18337402573218710075 +21756936 100 18058435677637918144 +23559900 14 18190463744656541388 +25222932 49 18198064883836575123 +35225 105 18049702307500631010 +3797600 57 18130788996784163840 +392239 28 18267301109077081362 +463206 1 17826516853758848803 +469060 322 18192976322004962057 +6287921 2 18334297526565269418 +7097593 13 18339359660845223753 + +> +616.34 +8.67 +3.46 +2.24 +1.79 +1.46 +-0.96 +0.22 +4.53 +-0.7 +0.8 +-0.24 +0.12 +-0.6 + +> +1365.656 + +> +323.7 + +> +2 +5 +10 + +$$$$ +54670067 + -OEChem-09031415243D + + 20 20 0 1 0 0 0 0 0999 V2000 + 0.0932 -1.1066 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3436 0.0892 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8392 2.3901 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8929 -0.2040 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0220 0.5695 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9915 -2.1560 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3397 0.2618 0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6059 0.4585 -0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8212 1.0265 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7464 -0.4082 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8077 0.2273 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3536 -1.1481 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5154 0.4609 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9162 1.5092 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4989 -1.4735 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0013 -0.1462 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0999 -0.8522 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0039 2.6957 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6023 -0.7644 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5024 -0.2572 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 +M END +> +54670067 + +> +0.6 + +> +1 +7 +9 +3 +6 +2 +8 +4 +5 + +> +16 +1 -0.43 +10 0.28 +11 0.09 +12 0.71 +17 0.4 +18 0.45 +19 0.4 +2 -0.68 +20 0.45 +3 -0.53 +4 -0.68 +5 -0.53 +6 -0.57 +7 0.42 +8 0.28 +9 -0.06 + +> +2.4 + +> +8 +1 2 acceptor +1 2 donor +1 3 donor +1 4 acceptor +1 4 donor +1 5 donor +1 6 acceptor +5 1 7 9 11 12 rings + +> +12 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +034232F300000001 + +> +16.7505 + +> +40.607 + +> +11031198 65 18334866042584660156 +12423570 1 16593986278693052658 +12897270 3 18335984259085166881 +12932764 1 17703782622482239737 +16945 1 18411985796810132881 +20201158 50 18334579048712332067 +20645477 70 18338230475906097847 +23235685 24 18335699498310911688 +23402655 69 18410567367424688213 +23552423 10 18118410540101524762 +2748010 2 18266736874838799764 +29004967 10 18411417289142604872 +5084963 1 17458339766689163273 +528886 8 18340204188891487632 +68250623 7 18054244132304839336 + +> +211.74 +4.26 +1.67 +0.86 +3.09 +0.11 +0.12 +-0.61 +0.74 +-1.24 +-0.14 +0.21 +0.02 +0.04 + +> +438.346 + +> +120.9 + +> +2 +5 +10 + +$$$$ +24776153 + -OEChem-09031415243D + + 55 58 0 1 0 0 0 0 0999 V2000 + 5.2035 2.9517 -0.0810 P 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0612 1.2358 1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7975 2.7399 0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9481 -1.3628 -0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7947 2.2570 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2913 2.1253 0.5720 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.4005 4.4342 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2818 -2.7654 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3689 -1.0104 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0863 0.5024 0.5863 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8575 1.7650 0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1762 -1.6480 0.8827 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5853 -1.4763 0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6462 0.5885 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9555 1.0116 -0.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1260 -0.2311 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3555 0.1318 0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2889 1.4142 0.7634 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2211 0.9455 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1661 -0.3333 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5524 1.7515 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3986 -2.5819 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2541 0.4685 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3917 -3.6701 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5001 -0.1494 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8326 -5.0624 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4351 -2.1334 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8512 -6.1462 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9733 0.1365 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9186 1.2687 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3816 0.8445 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2978 1.9982 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3104 1.7934 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4756 -0.4172 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3152 -0.6899 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0350 0.7548 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9941 0.6587 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9560 0.2405 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0989 2.6098 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2944 -3.5041 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6462 -3.5826 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9280 -5.2297 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5358 -5.1405 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5407 -3.1939 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4863 1.5773 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1428 -6.1166 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4295 -7.1344 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7524 -6.0261 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5830 1.6777 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8186 2.0608 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7142 0.4246 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4809 0.0451 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2506 2.7986 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3346 1.6539 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0150 2.4153 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 2 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 19 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 29 2 0 0 0 0 + 10 17 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 21 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 20 2 0 0 0 0 + 12 27 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 27 2 0 0 0 0 + 14 25 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 45 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 24 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 28 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 49 1 0 0 0 0 + 30 50 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 51 1 0 0 0 0 + 31 52 1 0 0 0 0 + 32 53 1 0 0 0 0 + 32 54 1 0 0 0 0 + 32 55 1 0 0 0 0 +M CHG 1 6 -1 +M END +> +24776153 + +> +1 + +> +1 +13 +32 +21 +29 +31 +22 +26 +25 +5 +27 +18 +30 +24 +33 +8 +7 +11 +2 +14 +10 +20 +19 +17 +16 +23 +28 +3 +6 +15 +9 +4 +12 + +> +30 +1 1.44 +10 0.05 +11 -0.57 +12 -0.57 +13 -0.62 +14 -0.55 +16 0.28 +17 0.54 +18 0.56 +19 0.28 +2 -0.56 +20 0.11 +21 0.04 +22 0.66 +23 0.23 +24 0.06 +25 0.43 +27 0.47 +29 0.57 +3 -0.55 +30 0.06 +39 0.15 +4 -0.43 +44 0.15 +45 0.37 +5 -0.55 +6 -0.95 +7 -0.95 +8 -0.57 +9 -0.57 + +> +10.2 + +> +15 +1 14 donor +1 2 acceptor +1 28 hydrophobe +1 32 hydrophobe +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 10 11 21 cation +3 10 12 20 cation +3 12 13 27 cation +5 10 11 20 21 23 rings +5 2 15 16 17 18 rings +6 1 3 5 15 18 19 rings +6 12 13 20 23 25 27 rings + +> +32 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +017A0DD900000001 + +> +54.7342 + +> +76.819 + +> +10050765 1 18268148643922816065 +10411042 1 17907578030541510182 +10554248 39 18337373960785037159 +10675989 125 18335704884431983715 +10835480 77 18409729578224504397 +10906281 52 18041569155760498641 +11135609 127 18411973693619218573 +11135609 187 18411699920251748529 +11297750 10 17899129421721012158 +11607047 191 17344319363998441784 +11719270 70 18412541042251614786 +12730499 353 18340215170975209499 +12788726 201 17131844140171493385 +13533116 47 18341612564924504779 +13540713 4 18187379731180571747 +13540713 5 17843977948394309297 +13968360 50 18411699911566816178 +14117953 113 18335143115721787012 +15183329 4 17560803209155358733 +15276724 80 18340207385192084165 +15840311 113 18261114007884390981 +17980427 23 17460311290070057324 +19319366 153 18271806860863011678 +20554085 129 18130211762064863768 +20721686 124 18408319995743747658 +23523766 6 18050852122371116030 +23559900 14 18338516318337066890 +249057 25 17774161168302684121 +255183 451 17984707710357101438 +3004659 81 18334575698611564867 +4073 2 18334859455091622667 +4403749 210 18050565446104282568 +5265222 85 17978232982364307537 +70251023 43 18193277386406572867 +9981440 41 18191875728546867194 + +> +590.53 +18.93 +5.91 +1.04 +47.48 +8.26 +-0.09 +-12.22 +-5.78 +-15.95 +-0.75 +-0.48 +-0.29 +1.24 + +> +1238.145 + +> +334.9 + +> +2 +5 +10 + +$$$$ +24776151 + -OEChem-09031415243D + +100110 0 1 0 0 0 0 0999 V2000 + 5.3017 -4.4536 -1.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8812 4.0419 -1.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6515 0.7152 0.5880 N 0 3 1 0 0 0 0 0 0 0 0 0 + -4.6789 -0.8943 0.6477 N 0 3 1 0 0 0 0 0 0 0 0 0 + 0.1483 1.8404 -0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1912 -1.5595 -0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5140 1.8835 0.2364 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3537 -1.6458 0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9287 1.7273 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6323 -1.7442 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4435 1.3638 -0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2215 -0.7075 0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5448 1.1822 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8271 -1.2224 2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9267 1.1780 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4451 -1.2733 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1361 -0.1498 -1.8489 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9967 0.1814 -1.5593 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0220 1.0452 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3493 -1.2301 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7229 -0.0558 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7114 0.3732 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4045 -0.7985 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5443 0.6305 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9095 3.2471 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6454 -2.9733 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0510 -1.1327 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1365 0.9991 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1489 0.9856 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0972 -1.3364 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0503 1.5392 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0032 -1.1857 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5185 3.1500 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4586 -2.8831 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4888 4.4252 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0660 -4.1742 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5548 -2.2101 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7597 1.9602 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3096 4.2395 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3233 -4.0256 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8645 0.1794 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1302 -0.6518 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6567 5.5271 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2796 -5.3103 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2714 5.4339 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0914 -5.2364 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4989 -3.1700 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9066 2.7553 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8241 -0.7093 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0943 0.1292 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4883 2.6681 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0296 -2.7677 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5412 1.9192 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7301 -0.2334 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0385 1.7356 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0612 0.2007 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4638 -1.8711 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4821 -0.2114 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4889 1.9146 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9552 1.0361 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7018 -1.9034 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3756 -1.3947 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9977 -0.4176 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8107 0.4640 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4424 1.9952 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2290 0.2457 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8018 -0.4881 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7429 -2.2299 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5677 -1.1281 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2642 -1.3504 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7601 0.9942 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4567 1.1044 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2918 2.0517 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5282 0.7862 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1575 -2.4188 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2505 -1.1489 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4384 2.3516 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4678 -2.0651 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5519 4.4939 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9953 -4.2353 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3007 -2.3857 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4450 2.1594 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3810 4.1867 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2578 -4.0119 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6210 0.3539 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1198 -0.8255 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0818 6.4661 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5915 -6.2565 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3565 6.3036 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5178 -6.1270 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5321 -2.8661 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3407 -3.2857 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8504 2.2755 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8705 2.9173 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3214 -1.2504 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1268 -0.9147 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8265 0.5863 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1722 0.3244 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9481 -5.0537 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6558 4.5282 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 47 1 0 0 0 0 + 1 99 1 0 0 0 0 + 2 48 1 0 0 0 0 + 2100 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 51 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 52 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 53 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 54 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 55 1 0 0 0 0 + 13 56 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 57 1 0 0 0 0 + 14 58 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 59 1 0 0 0 0 + 15 60 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 61 1 0 0 0 0 + 16 62 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 63 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 64 1 0 0 0 0 + 19 65 1 0 0 0 0 + 19 66 1 0 0 0 0 + 20 67 1 0 0 0 0 + 20 68 1 0 0 0 0 + 21 32 2 0 0 0 0 + 22 31 2 0 0 0 0 + 23 27 1 0 0 0 0 + 23 69 1 0 0 0 0 + 23 70 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 71 1 0 0 0 0 + 24 72 1 0 0 0 0 + 25 33 1 0 0 0 0 + 25 35 2 0 0 0 0 + 26 34 1 0 0 0 0 + 26 36 2 0 0 0 0 + 27 37 2 0 0 0 0 + 28 38 2 0 0 0 0 + 29 41 1 0 0 0 0 + 29 73 1 0 0 0 0 + 29 74 1 0 0 0 0 + 30 42 1 0 0 0 0 + 30 75 1 0 0 0 0 + 30 76 1 0 0 0 0 + 31 77 1 0 0 0 0 + 32 78 1 0 0 0 0 + 33 39 2 0 0 0 0 + 34 40 2 0 0 0 0 + 35 43 1 0 0 0 0 + 35 79 1 0 0 0 0 + 36 44 1 0 0 0 0 + 36 80 1 0 0 0 0 + 37 47 1 0 0 0 0 + 37 81 1 0 0 0 0 + 38 48 1 0 0 0 0 + 38 82 1 0 0 0 0 + 39 45 1 0 0 0 0 + 39 83 1 0 0 0 0 + 40 46 1 0 0 0 0 + 40 84 1 0 0 0 0 + 41 49 2 0 0 0 0 + 41 85 1 0 0 0 0 + 42 50 2 0 0 0 0 + 42 86 1 0 0 0 0 + 43 45 2 0 0 0 0 + 43 87 1 0 0 0 0 + 44 46 2 0 0 0 0 + 44 88 1 0 0 0 0 + 45 89 1 0 0 0 0 + 46 90 1 0 0 0 0 + 47 91 1 0 0 0 0 + 47 92 1 0 0 0 0 + 48 93 1 0 0 0 0 + 48 94 1 0 0 0 0 + 49 95 1 0 0 0 0 + 49 96 1 0 0 0 0 + 50 97 1 0 0 0 0 + 50 98 1 0 0 0 0 +M CHG 2 3 1 4 1 +M END +> +24776151 + +> +1.2 + +> +1 +3 +2 + +> +66 +1 -0.68 +10 0.5 +100 0.4 +11 0.51 +12 0.51 +17 0.28 +18 0.28 +19 0.5 +2 -0.68 +20 0.5 +21 -0.28 +22 -0.28 +23 0.64 +24 0.64 +25 -0.14 +26 -0.14 +27 -0.28 +28 -0.28 +29 0.64 +3 -1.01 +30 0.64 +31 -0.05 +32 -0.05 +33 0.1 +34 0.1 +35 -0.15 +36 -0.15 +37 -0.29 +38 -0.29 +39 -0.15 +4 -1.01 +40 -0.15 +41 -0.29 +42 -0.29 +43 -0.15 +44 -0.15 +45 -0.15 +46 -0.15 +47 0.42 +48 0.42 +49 -0.3 +5 -0.57 +50 -0.3 +6 -0.57 +7 0.14 +77 0.15 +78 0.15 +79 0.15 +8 0.14 +80 0.15 +81 0.15 +82 0.15 +83 0.15 +84 0.15 +85 0.15 +86 0.15 +87 0.15 +88 0.15 +89 0.15 +9 0.5 +90 0.15 +95 0.15 +96 0.15 +97 0.15 +98 0.15 +99 0.4 + +> +7.6 + +> +20 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 cation +1 4 cation +1 49 hydrophobe +1 5 cation +1 50 hydrophobe +1 6 cation +5 3 7 9 13 19 rings +5 4 8 10 14 20 rings +5 5 7 11 25 33 rings +5 6 8 12 26 34 rings +6 25 33 35 39 43 45 rings +6 26 34 36 40 44 46 rings +6 3 9 15 17 23 27 rings +6 4 10 16 18 24 28 rings +6 7 9 11 15 17 21 rings +6 8 10 12 16 18 22 rings + +> +50 + +> +8 + +> +2 + +> +4 + +> +0 + +> +0 + +> +1 + +> +1 + +> +017A0DD700000001 + +> +222.1354 + +> +105.512 + +> +10675989 125 18195238910760787484 +11456790 92 18334303071874035657 +12156800 1 17620737407153736682 +12202916 173 18200577134698325534 +13782708 43 18259991500510977807 +13811026 1 18340200796094287590 +140371 6 18342461465284964336 +14705955 166 17703789198172480496 +14725015 67 18269001877878565942 +15351339 4 17685768031026946109 +20764821 26 18338528421433087560 +21033648 144 17834383897740798837 +21033648 29 18408040710371663567 +22223350 30 18046367463465176643 +3383291 50 18335136505534989995 +45266715 3 18267283396500564718 +508706 21 18336548338683961903 +6371380 46 18337957895653318933 + +> +997.31 +15.66 +7.13 +1.88 +3.59 +0.89 +0.04 +-0.8 +-2 +-1.25 +-1.31 +-0.37 +-0.18 +4.4 + +> +2239.453 + +> +520 + +> +2 +5 +10 + +$$$$ +24776150 + -OEChem-09031415243D + + 46 49 0 1 0 0 0 0 0999 V2000 + -2.2909 1.5775 -2.7989 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0785 -1.5617 -1.1573 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7034 0.7521 2.2355 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6350 1.4357 2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2379 -1.4435 -0.1962 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.0247 0.6594 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2854 -2.6934 1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4006 -1.6467 -1.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9040 -0.2508 0.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2319 -0.8078 0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1727 -0.2773 -1.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2370 -1.5194 0.6672 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9945 0.0391 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7186 0.3518 -0.0802 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0218 -0.9763 1.4376 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8460 0.3161 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9342 -0.1171 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9494 1.1199 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1332 -0.2004 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2998 -1.6984 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5195 -1.3843 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0439 -0.1450 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4094 -2.2953 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5005 1.1623 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5003 -3.7615 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1265 2.0198 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3503 1.5636 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6021 3.2789 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8259 2.8224 1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4518 3.6801 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7353 -2.3829 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7444 1.4362 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8680 -1.4668 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3676 -0.2262 -3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5917 -0.9889 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5659 0.7716 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3747 0.8707 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4425 2.0811 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2377 1.2832 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3126 -0.0492 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7873 -4.1049 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2445 -4.1320 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5382 -4.2156 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3046 3.9594 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7075 3.1340 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0424 4.6598 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 19 1 0 0 0 0 + 6 19 2 0 0 0 0 + 7 20 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 22 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 27 2 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 44 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 45 1 0 0 0 0 + 30 46 1 0 0 0 0 +M CHG 1 5 -1 +M END +> +24776150 + +> +0.8 + +> +1 +30 +101 +112 +46 +53 +108 +111 +57 +25 +104 +21 +87 +89 +8 +99 +50 +84 +15 +80 +41 +45 +107 +106 +29 +79 +38 +85 +67 +109 +96 +90 +65 +64 +81 +42 +13 +102 +83 +5 +26 +77 +18 +7 +37 +113 +10 +48 +3 +94 +11 +70 +78 +14 +105 +47 +55 +82 +97 +110 +69 +56 +71 +60 +16 +100 +6 +68 +43 +103 +93 +52 +51 +98 +59 +95 +44 +2 +75 +86 +66 +49 +76 +72 +62 +39 +73 +4 +63 +88 +27 +34 +92 +20 +54 +12 +91 +74 +35 +24 +22 +28 +17 +61 +23 +32 +19 +31 +58 +40 +36 +9 +33 + +> +32 +1 -0.18 +10 -0.65 +11 -0.41 +12 0.44 +13 0.23 +14 0.19 +15 0.28 +16 0.58 +19 0.91 +2 -0.45 +20 0.72 +21 -0.09 +22 0.23 +23 -0.04 +24 0.05 +25 0.18 +26 0.18 +27 0.19 +28 -0.15 +29 -0.15 +3 -0.19 +30 -0.15 +4 -0.57 +40 0.37 +44 0.15 +45 0.15 +46 0.15 +5 -0.9 +6 -0.9 +7 -0.57 +8 -0.02 +9 -0.59 + +> +5.8 + +> +12 +1 10 donor +1 11 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +3 13 17 18 hydrophobe +3 5 6 19 anion +4 9 12 15 16 rings +5 8 11 21 22 23 rings +6 24 26 27 28 29 30 rings +7 2 9 12 13 14 15 16 rings + +> +30 + +> +2 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +017A0DD600000001 + +> +75.1231 + +> +64.924 + +> +10498660 4 18335411357613444981 +107951 10 17342959044127904561 +11640471 11 17677613064350838373 +121448 382 18333729091922143944 +12156800 1 14354438215549398021 +12166972 35 17604705715307453782 +12173636 292 18053384301802088509 +12596599 1 18271541852268895093 +12788726 201 18261663801687891273 +128993 33 17901966148508925413 +13224815 77 18041565736876710672 +14910302 57 17916882234994311982 +14955137 171 18267879461590763467 +15183329 4 17822296739653867366 +17349148 13 18040995163641201530 +17357779 13 18059848510749268481 +20600515 1 17827613044748449241 +20775438 99 16753793885753258831 +21033650 10 18267044790314621102 +21133410 230 15874508931145992160 +22907989 373 18269255886396253341 +23557571 272 18272366490400426935 +23559900 14 18269260404353779985 +35225 105 18196627671313595967 +460360 51 17314233259301713378 +469060 322 17677068892506106185 +4921388 177 18131076987041580953 +5895379 119 18261689086397934956 + +> +571.54 +9.28 +3.69 +2.21 +10.37 +0.41 +-0.59 +-2.56 +-2.39 +-5.1 +0.2 +0.12 +0.83 +-0.33 + +> +1226.762 + +> +320.9 + +> +2 +5 +10 + +$$$$ +24776147 + -OEChem-09031415243D + + 54 57 0 1 0 0 0 0 0999 V2000 + 4.4495 1.0725 -0.2455 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5148 -0.5895 -1.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0388 -2.9431 -0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3182 -2.5118 1.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8908 -1.0595 1.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8403 -1.0098 2.3024 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.5267 -3.0050 1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2172 1.1169 2.9296 O 0 5 0 0 0 0 0 0 0 0 0 0 + -2.7252 2.7806 2.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0657 1.3566 -2.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8575 -1.9120 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7969 -0.5591 -0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8819 2.4185 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0767 0.4813 -0.9906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1855 2.2966 -0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2986 1.1096 -0.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1433 -1.8618 -0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1523 -1.7858 -1.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1956 -2.2131 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1681 -1.5900 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7542 -0.9334 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9386 -0.4643 -2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6296 -0.2658 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2088 -0.5572 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9217 -1.8997 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5441 -2.8030 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2048 1.1458 0.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5047 1.2024 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3982 1.7459 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8436 2.3540 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3626 0.1025 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2148 1.3086 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0402 2.4059 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5595 0.1543 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8983 1.3061 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3874 3.6058 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3187 -2.6665 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6596 0.1595 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2225 -1.0441 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1336 0.5931 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8287 -1.2862 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5480 -0.5597 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2825 -3.5935 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7563 -2.9250 -2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0494 -1.8421 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4662 1.7706 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1843 3.2179 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1427 -0.8054 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2988 3.3059 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2211 -0.7078 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9336 3.3177 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2162 4.2953 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6511 4.0790 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5337 0.5107 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 23 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 25 2 0 0 0 0 + 8 29 1 0 0 0 0 + 9 29 2 0 0 0 0 + 10 35 1 0 0 0 0 + 10 54 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 32 2 0 0 0 0 + 15 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 24 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 27 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 31 1 0 0 0 0 + 30 33 1 0 0 0 0 + 30 47 1 0 0 0 0 + 31 34 2 0 0 0 0 + 31 48 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 49 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 50 1 0 0 0 0 + 36 51 1 0 0 0 0 + 36 52 1 0 0 0 0 + 36 53 1 0 0 0 0 +M CHG 2 6 -1 8 -1 +M END +> +24776147 + +> +1 + +> +1 +151 +88 +104 +97 +58 +138 +105 +72 +169 +148 +102 +96 +116 +31 +179 +174 +46 +66 +155 +103 +47 +115 +3 +54 +167 +134 +45 +39 +41 +32 +36 +16 +93 +73 +99 +86 +175 +152 +84 +153 +44 +168 +9 +158 +129 +77 +170 +14 +69 +133 +5 +131 +94 +52 +125 +18 +159 +71 +91 +78 +24 +101 +178 +139 +70 +80 +111 +50 +83 +48 +60 +145 +38 +57 +149 +82 +162 +146 +173 +53 +95 +26 +22 +89 +56 +106 +90 +63 +87 +126 +176 +25 +85 +130 +20 +140 +33 +123 +100 +108 +127 +122 +40 +110 +144 +141 +61 +156 +75 +154 +165 +64 +51 +150 +8 +34 +67 +19 +157 +177 +15 +81 +59 +128 +161 +121 +114 +98 +164 +160 +62 +12 +132 +74 +27 +28 +4 +49 +6 +35 +171 +30 +79 +43 +17 +7 +166 +68 +13 +23 +172 +76 +163 +118 +143 +147 +42 +55 +21 +2 +109 +65 +119 +37 +135 +142 +136 +107 +112 +124 +11 +92 +117 +113 +29 +137 +10 +120 + +> +41 +1 -0.29 +10 -0.53 +11 -0.39 +12 -0.65 +13 0.31 +14 -0.34 +15 -0.42 +17 0.54 +18 0.48 +19 0.58 +2 -0.54 +20 -0.14 +21 -0.28 +22 0.42 +23 0.57 +24 0.37 +25 1.05 +26 0.28 +27 0.1 +28 -0.14 +29 0.91 +3 -0.54 +30 -0.15 +31 -0.15 +32 0.24 +33 -0.15 +34 -0.15 +35 0.08 +36 0.26 +38 0.37 +4 -0.57 +47 0.15 +48 0.15 +49 0.15 +5 -0.57 +50 0.15 +54 0.45 +6 -0.9 +7 -0.9 +8 -0.9 +9 -0.9 + +> +10.6 + +> +18 +1 10 donor +1 12 donor +1 2 acceptor +1 27 anion +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 13 14 32 cation +3 6 7 25 anion +3 8 9 29 anion +4 11 17 18 19 rings +5 13 14 15 16 32 rings +6 2 11 18 20 21 22 rings +6 28 30 31 33 34 35 rings + +> +36 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +017A0DD300000001 + +> +83.4963 + +> +92.088 + +> +10006869 2 18262226726003566244 +10670039 82 17489592225252383248 +117089 54 10159395648932191149 +11961588 58 18201721760478137106 +12422481 6 16950564398536442490 +13726171 33 18268714923219320193 +13911987 19 18131066018475588559 +14279260 333 10015594899537731333 +14904525 67 18045229495254393780 +14931854 50 18060420196529682624 +15082195 135 17632570557138958006 +15289351 153 18410572848061420648 +15684393 108 11167943597969238608 +19246450 95 12540963063938266397 +19303781 99 10663819625309851616 +20511986 3 17968089807515110287 +21033648 144 18336837407389250167 +21033648 29 16950575337390721867 +21033650 10 15913056369701185291 +21344244 181 12823002158058339148 +22889206 1 17531519893991498050 +249057 25 18057319492118917875 +2838139 119 17988937656343199112 +4258327 124 18411132545922771471 +4516262 110 18407757045826691318 +54039377 194 10303813194141338084 +563151 74 17458059348264059523 +70251023 43 12031790266765179294 +7808743 9 18060430105319401706 + +> +662 +20.77 +3.73 +2.28 +16.2 +0.29 +0.98 +22.55 +-8.13 +2.09 +0.58 +-2.28 +-0.03 +-0.74 + +> +1409.509 + +> +368.9 + +> +2 +5 +10 + +$$$$ +24776146 + -OEChem-09031415243D + + 55 58 0 1 0 0 0 0 0999 V2000 + 0.2093 0.6981 -0.0418 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3622 -0.2399 0.9043 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8614 -3.9037 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6776 -0.2317 2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5141 -3.4499 -2.3457 O 0 5 0 0 0 0 0 0 0 0 0 0 + -2.8440 -3.7533 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2908 0.8040 1.9247 O 0 5 0 0 0 0 0 0 0 0 0 0 + 7.2939 0.0269 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3876 -1.6075 1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1651 1.3332 2.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3567 -1.8873 0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6067 -1.1616 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4689 0.1167 -0.9276 N 0 3 0 0 0 0 0 0 0 0 0 0 + -7.8325 3.2778 0.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1027 -0.7963 0.9687 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4068 -1.6079 1.1404 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6428 -2.7504 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4791 -1.8476 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1056 -0.6770 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5705 0.6828 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3700 -0.5391 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6586 -0.4998 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7818 -0.1383 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9997 -3.1523 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6570 1.2532 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7674 1.3976 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1189 -0.5991 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1582 1.5333 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0400 2.2594 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7813 2.0303 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1419 -0.0182 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4733 1.3109 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0427 2.8193 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9243 3.5454 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4257 3.8252 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5412 1.9469 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4798 -0.6914 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6191 -1.8702 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1310 1.0351 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6962 1.4158 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6815 -1.3176 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1815 0.0548 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7789 -1.4962 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8001 -0.8749 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1932 1.9057 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8151 -1.6288 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6341 0.7585 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6478 2.0878 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9751 3.0648 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6599 -0.6106 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4315 3.0368 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4462 4.3297 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3358 4.8265 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5689 3.7472 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3728 3.8496 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 9 2 0 0 0 0 + 2 23 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 22 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 24 2 0 0 0 0 + 10 36 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 26 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 54 1 0 0 0 0 + 14 55 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 44 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 29 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 31 2 0 0 0 0 + 27 46 1 0 0 0 0 + 28 33 1 0 0 0 0 + 28 47 1 0 0 0 0 + 29 34 2 0 0 0 0 + 29 48 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 49 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 50 1 0 0 0 0 + 32 36 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 51 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 52 1 0 0 0 0 + 35 53 1 0 0 0 0 +M CHG 3 5 -1 7 -1 13 1 +M END +> +24776146 + +> +1 + +> +1 +20 +53 +44 +55 +37 +62 +30 +32 +19 +4 +26 +65 +22 +29 +63 +21 +16 +60 +11 +17 +36 +33 +28 +64 +66 +42 +54 +7 +31 +59 +12 +8 +58 +23 +15 +24 +46 +48 +50 +25 +13 +35 +47 +6 +14 +39 +57 +56 +2 +27 +34 +38 +51 +49 +41 +10 +45 +3 +5 +40 +52 +61 +43 +9 +18 + +> +48 +1 -0.45 +10 -0.57 +11 -0.39 +12 -0.65 +13 -0.21 +14 -0.8 +15 0.44 +16 0.28 +17 0.58 +18 -0.14 +19 -0.28 +2 1.34 +20 0.37 +21 0.63 +22 0.57 +23 0.31 +24 1.05 +25 -0.14 +26 0.21 +27 0.21 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +31 -0.15 +32 0.09 +33 -0.15 +34 -0.15 +35 -0.15 +36 0.54 +4 -0.57 +41 0.37 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.9 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.37 +55 0.37 +6 -0.9 +7 -0.82 +8 -0.82 +9 -0.82 + +> +9.6 + +> +16 +1 10 acceptor +1 12 donor +1 14 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 5 6 24 anion +4 11 15 16 17 rings +4 2 7 8 9 anion +6 1 11 15 18 19 20 rings +6 13 26 27 30 31 32 rings +6 25 28 29 33 34 35 rings + +> +36 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +017A0DD200000001 + +> +105.5958 + +> +81.592 + +> +11115154 58 18410298000430556144 +11456790 92 17531517690842430592 +11475781 23 16917068867084937112 +1200032 147 17241335806374733492 +12106331 60 11602811406946183379 +12422481 6 17167854279404013941 +12616971 3 18041547135826805070 +12975358 362 18125737699408597049 +13627175 23 18334869307335474176 +13782708 43 13407898252317479464 +14790565 3 18336262444016871039 +15183329 4 18273214226703423949 +15297060 5 18201431476402287394 +15357212 105 17532672319711422732 +19302320 297 18260552212301329624 +19958102 18 12823298992265243841 +20691028 202 18342174445621227009 +21315764 119 17989212547134915606 +21458453 9 17386300873598427057 +22122407 14 18186528704162655312 +23559900 14 18340757248337391194 +249057 3 18410289203920568734 +3178227 256 18113335276522544288 +3552219 110 18118395384149115639 +3610482 184 18264778837797979397 +397830 11 16443350896813329305 +4173938 77 17458628985977648236 +437795 70 16056610841269891521 +4625314 4 18186796968711357039 +5104073 3 17823407374592150170 +57724786 102 17458904963828346268 +5951187 136 18341064003180649924 + +> +681.68 +21.21 +4.43 +1.84 +15.82 +0.55 +-0.14 +-18.07 +7.57 +-0.19 +-1.63 +-0.37 +-0.13 +-4.79 + +> +1456.696 + +> +378.3 + +> +2 +5 +10 + +$$$$ +24776145 + -OEChem-09031415243D + + 92 96 0 1 0 0 0 0 0999 V2000 + -3.9065 3.4675 -0.0495 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9197 -0.6135 0.9921 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9244 1.3650 3.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2070 -1.0522 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8036 -4.3923 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9704 -3.2813 -2.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3917 -0.9679 -1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0726 -1.0495 0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8760 2.2405 -0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7503 -0.8575 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6939 1.4155 -3.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5334 0.1086 2.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3259 3.2286 1.3306 O 0 5 0 0 0 0 0 0 0 0 0 0 + -3.1114 4.6796 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9708 3.2898 -1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7809 0.4136 0.4080 O 0 5 0 0 0 0 0 0 0 0 0 0 + -5.1715 -0.1680 2.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5557 -1.9206 1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3982 0.7503 0.9208 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3205 1.0928 -0.1806 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9758 -0.0599 -1.2214 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7851 -1.3988 -0.4466 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.8262 0.9519 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1896 -0.6558 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8910 2.4691 0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3804 1.8424 2.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5632 2.4784 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9804 -1.7376 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6261 0.3036 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0371 2.8841 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3277 -2.5929 -1.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2590 2.9375 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0557 -0.1906 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6747 -0.8722 -2.2197 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3996 -2.1867 -2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -3.4331 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4691 4.1268 2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3797 -0.2517 -1.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8688 0.1316 0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1729 0.9296 0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6102 -0.2428 -2.1606 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2044 0.2624 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4272 0.8531 -3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8688 -0.9193 2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0859 -2.2590 2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1984 -3.3736 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2879 -3.0436 2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5099 -4.7017 3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3846 1.2126 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9488 -1.2199 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0364 0.4247 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5760 0.6166 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3125 -0.6413 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0410 -0.9438 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9244 2.8115 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3600 2.1922 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0708 3.2348 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0657 2.5632 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8995 -1.8784 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7884 -2.6790 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0865 1.0586 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8557 0.7853 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4593 2.4388 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0916 3.9708 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7366 -3.2557 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9774 -0.6492 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3084 0.7757 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7099 -0.7981 -3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0827 -0.6513 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6610 -2.9876 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9313 -2.1066 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8219 2.0689 3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1267 4.8591 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9850 4.3906 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1389 0.6685 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5355 -4.9513 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0723 0.7384 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5395 1.0135 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3156 -0.9753 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0263 0.9335 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7570 1.6505 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0049 0.4305 -4.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5562 2.1001 -4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1478 -2.5130 2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8882 -2.1319 4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4076 -3.4922 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5513 -2.1268 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9091 -3.8495 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5550 -2.9085 3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3060 -4.6485 4.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5634 -4.9701 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9037 -5.5111 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 2 0 0 0 0 + 1 15 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 2 0 0 0 0 + 2 18 2 0 0 0 0 + 3 26 1 0 0 0 0 + 3 72 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 38 1 0 0 0 0 + 5 36 1 0 0 0 0 + 5 76 1 0 0 0 0 + 6 36 2 0 0 0 0 + 7 38 1 0 0 0 0 + 7 41 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 44 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 11 83 1 0 0 0 0 + 12 44 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 26 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 27 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 29 1 0 0 0 0 + 21 33 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 31 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 32 1 0 0 0 0 + 25 55 1 0 0 0 0 + 26 32 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 29 34 1 0 0 0 0 + 29 61 1 0 0 0 0 + 29 62 1 0 0 0 0 + 30 63 1 0 0 0 0 + 30 64 1 0 0 0 0 + 31 35 1 0 0 0 0 + 31 36 1 0 0 0 0 + 31 65 1 0 0 0 0 + 32 37 2 0 0 0 0 + 33 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 33 68 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 69 1 0 0 0 0 + 35 70 1 0 0 0 0 + 35 71 1 0 0 0 0 + 37 73 1 0 0 0 0 + 37 74 1 0 0 0 0 + 38 39 1 0 0 0 0 + 38 75 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 77 1 0 0 0 0 + 40 42 1 0 0 0 0 + 40 78 1 0 0 0 0 + 41 42 1 0 0 0 0 + 41 43 1 0 0 0 0 + 41 79 1 0 0 0 0 + 42 80 1 0 0 0 0 + 43 81 1 0 0 0 0 + 43 82 1 0 0 0 0 + 44 45 1 0 0 0 0 + 45 46 1 0 0 0 0 + 45 84 1 0 0 0 0 + 45 85 1 0 0 0 0 + 46 47 1 0 0 0 0 + 46 48 1 0 0 0 0 + 46 86 1 0 0 0 0 + 47 87 1 0 0 0 0 + 47 88 1 0 0 0 0 + 47 89 1 0 0 0 0 + 48 90 1 0 0 0 0 + 48 91 1 0 0 0 0 + 48 92 1 0 0 0 0 +M CHG 2 13 -1 16 -1 +M END +> +24776145 + +> +1.4 + +> +1 +9 +8 +6 +2 +4 +7 +3 +5 +10 + +> +38 +1 1.63 +10 -0.46 +11 -0.68 +12 -0.57 +13 -0.82 +14 -0.82 +15 -0.82 +16 -0.82 +17 -0.82 +18 -0.82 +2 1.63 +25 0.14 +26 0.42 +3 -0.68 +31 0.06 +32 -0.28 +34 0.28 +36 0.66 +37 -0.3 +38 0.56 +39 0.28 +4 -0.56 +40 0.28 +41 0.28 +42 0.28 +43 0.28 +44 0.66 +45 0.06 +5 -0.65 +6 -0.57 +7 -0.56 +72 0.4 +73 0.15 +74 0.15 +76 0.5 +8 -0.43 +83 0.4 +9 -0.46 + +> +15.2 + +> +23 +1 11 acceptor +1 11 donor +1 12 acceptor +1 13 acceptor +1 14 acceptor +1 15 acceptor +1 16 acceptor +1 17 acceptor +1 18 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +3 46 47 48 hydrophobe +3 5 6 36 anion +4 1 13 14 15 anion +4 2 16 17 18 anion +6 19 20 21 22 24 28 rings +6 21 22 29 31 34 35 rings +6 7 38 39 40 41 42 rings +8 19 20 23 25 26 27 30 32 rings + +> +48 + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +017A0DD100000001 + +> +156.5972 + +> +117.021 + +> +12160290 23 17169293574775167667 +15001296 14 14117795851289121586 +15131766 46 17489303139936600145 +21033648 29 17894625937725300013 +24941158 1 18200331956680961734 +469060 322 17767972291268588183 +508180 173 17627808413534017028 +6086070 43 17773325534817218190 +9981440 41 18341324604246451614 + +> +901.61 +15.13 +5.4 +3.71 +3.75 +0.64 +-0.05 +-10.34 +3.51 +-1.32 +1.89 +0.07 +2.02 +5.78 + +> +1884.576 + +> +510.9 + +> +2 +5 +10 + +$$$$ +24776144 + -OEChem-09031415243D + + 46 51 0 1 0 0 0 0 0999 V2000 + 0.2349 0.7040 -2.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0861 -2.9358 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0326 2.0049 1.2426 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9855 -2.0725 0.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5925 0.1849 0.6725 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0666 -0.2666 0.5362 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3111 0.0688 -0.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9654 1.6382 0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7118 1.4992 -1.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4330 -0.5138 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0313 -0.5517 -1.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5263 -0.8835 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7913 0.7587 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8022 1.6717 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4472 -1.6429 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8338 0.0690 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6894 -1.9950 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5095 2.5479 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6644 -0.8795 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3546 1.3228 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4931 -2.3152 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9848 -0.6376 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6888 1.5983 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4976 0.6256 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2469 0.1068 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3745 0.0710 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1590 2.3727 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5140 2.2456 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5499 -1.2973 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8511 -0.7333 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7189 -1.9337 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7837 0.4392 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8358 0.8998 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3958 1.6209 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3325 2.6611 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8932 -2.0901 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3343 2.8118 3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8477 1.8548 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9525 3.4714 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4092 -2.9109 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7620 2.0986 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7363 -3.2987 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1317 -1.9167 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6055 -1.3992 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1032 2.5789 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5300 0.8592 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 40 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 21 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 20 2 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 22 2 0 0 0 0 + 20 23 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 +M END +> +24776144 + +> +0.6 + +> +1 + +> +28 +1 -0.56 +10 0.2 +11 0.28 +13 0.27 +14 0.28 +15 -0.29 +16 -0.14 +17 0.57 +18 0.27 +19 0.12 +2 -0.57 +20 -0.15 +21 -0.3 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.81 +36 0.15 +4 -0.55 +40 0.37 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +6 0.14 +8 0.27 + +> +2.2 + +> +9 +1 1 acceptor +1 2 acceptor +1 21 hydrophobe +1 3 cation +1 4 donor +10 1 5 6 7 8 9 10 11 12 14 rings +5 4 10 16 17 19 rings +6 16 19 20 22 23 24 rings +7 3 5 6 7 8 9 13 rings + +> +24 + +> +5 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +017A0DD000000001 + +> +112.3696 + +> +46.641 + +> +10863032 1 18187352238619337365 +10948715 1 17630614409846609025 +1100329 8 17762627591173671139 +11221954 11 16769315210228299913 +11640471 11 17414981466430465944 +12403814 3 17896027909566419826 +12633257 1 18189335658811591282 +13004483 165 17895175741042784267 +13027679 85 18052816137620875539 +13132413 78 17759531362129546695 +13140716 1 18267018354574857754 +13224815 77 17822010926163465286 +133893 2 15120717379972283367 +13544653 18 18042410312373538291 +14142880 1 18341324518052343017 +14223421 5 18335138665929523498 +14289901 80 17023181609432521672 +14787075 74 17836652194238433509 +14817 1 11627499475784489349 +15309172 13 18334853896897266306 +16945 1 18120381964423571367 +18219364 16 18116424839576983944 +18981168 100 17274269322608456548 +19010151 120 17458627886143824203 +200 152 18339346565447941687 +20510252 161 18340486767711859714 +21197605 99 16973080995634385433 +21421861 104 16884751029574180259 +21756936 100 18060138773899363288 +2306618 200 18261379036312823976 +23419403 2 16900992069872128542 +23559900 14 18188756272166306690 +2748010 2 17174060803647299703 +3380486 145 17894353272133123613 +350125 39 18261672688165143632 +3797600 57 18200322133588751792 +392239 28 18054230109468584314 +4340502 62 18339086965457172377 + +> +472.21 +5.73 +2.65 +1.97 +5.65 +0.41 +0.65 +0.2 +-2.06 +-1.12 +-0.9 +-1.2 +-1.06 +-0.52 + +> +1084.639 + +> +244.7 + +> +2 +5 +10 + +$$$$ +24776141 + -OEChem-09031415243D + + 43 45 0 1 0 0 0 0 0999 V2000 + 1.0091 0.6806 -1.0361 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2006 -2.2050 2.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2360 0.5721 -1.7392 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.6117 0.5421 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5451 -1.8198 -1.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6749 -1.0223 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4466 -1.6365 0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9375 -1.8787 -0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6599 -1.0314 -0.9981 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1915 1.3071 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3030 0.2375 0.3966 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8738 -2.0331 -0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0070 -1.8615 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7016 2.6886 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4014 1.4543 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5012 0.4740 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5647 -1.5619 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8297 -1.1436 0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0191 0.3548 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4751 1.1630 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7381 0.9296 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6503 2.5460 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9131 2.3125 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8833 -2.1891 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3690 3.1208 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0292 -1.4162 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6437 0.1811 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8550 -3.0490 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8951 3.4321 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1159 2.7107 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4787 3.0409 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5888 2.1834 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0580 1.8121 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9630 0.5116 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5709 -1.4004 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7314 -1.4548 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9125 0.7286 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1611 0.3258 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2255 3.1753 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4699 2.7606 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7576 -2.7438 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8934 -1.9315 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5040 4.1977 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 17 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 24 2 0 0 0 0 + 9 12 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 38 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 39 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 43 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +24776141 + +> +0.8 + +> +1 +12 +18 +37 +15 +23 +13 +19 +39 +10 +27 +29 +32 +7 +31 +34 +28 +30 +40 +25 +5 +33 +16 +2 +22 +21 +20 +3 +17 +6 +36 +8 +38 +11 +35 +24 +9 +26 +4 +14 + +> +31 +1 -0.45 +10 0.23 +11 0.19 +12 0.28 +13 0.58 +16 0.91 +17 0.57 +18 0.45 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.33 +25 -0.15 +3 -0.9 +35 0.37 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +40 0.15 +41 0.06 +42 0.06 +43 0.15 +5 -0.57 +6 -0.59 +7 -0.65 +8 -0.7 +9 0.44 + +> +6.8 + +> +10 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 donor +1 8 acceptor +3 10 14 15 hydrophobe +3 3 4 16 anion +6 19 20 21 22 23 25 rings +7 1 6 9 10 11 12 13 rings + +> +25 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +017A0DCD00000001 + +> +71.1101 + +> +50.807 + +> +10366900 7 18189058749348537139 +10382601 240 17749673965872377866 +10498660 4 18412826863213151677 +10616163 171 18412545405537720393 +10646746 165 18342739619897942764 +10670039 82 18336560381956649284 +10759866 29 18335140843461767634 +11370993 70 18411694353341350797 +12107698 1 18340485676595000518 +12422481 6 17897988167770030522 +12633257 1 18046621201257402011 +12788726 201 18409441518968289139 +13140716 1 18193267503839974194 +13224815 77 18411984646085886539 +13583140 156 17678185906125665393 +14223421 5 18411984676235209615 +14251751 93 18342462559936602940 +14251757 17 17702408198587820972 +14466204 15 18410004447499264192 +14787075 74 17974850876429424507 +14790565 3 18261680372004678436 +14931854 50 18271519785022594053 +1601671 61 18409730634712411476 +17492 89 18409728431194560091 +20691752 17 17168149992329529502 +20715895 44 17471563336104045173 +21279426 13 18270408183594187998 +21864079 5 18341884212430473486 +221357 26 18272938262053124582 +22393880 68 18411983542200495012 +22749437 52 18270955722756642369 +23227448 37 18339642236014226093 +23557571 272 18343589572688524031 +23559900 14 17984982583763271318 +3052486 1 18409721877126564480 +350125 39 18411986883774507753 +392239 28 18116729593324354299 +46194498 28 17916040125425832748 +469060 322 18262817266758221577 +5048184 11 18338522915459548353 +5895379 119 18057881342829346888 +7097593 13 17899687960764703995 +7226269 152 18272370872042795608 + +> +479.92 +9.55 +3.36 +1.38 +1.48 +0.73 +0.11 +1.79 +-0.97 +-2.78 +0.42 +0.38 +-0.06 +-0.52 + +> +1009.255 + +> +271.8 + +> +2 +5 +10 + +$$$$ +24776140 + -OEChem-09031415243D + + 55 58 0 1 0 0 0 0 0999 V2000 + -3.8570 1.6003 1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4485 -1.9196 -0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7087 -2.1963 -0.5281 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.6791 -3.0026 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4888 1.1262 0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7858 0.8303 -0.7018 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7295 1.0726 -0.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9805 0.9066 0.2455 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3248 0.1082 0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9041 0.1823 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6191 1.6173 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6308 0.2980 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0605 1.5316 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8950 0.1655 0.4646 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3001 2.5932 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4466 -0.5547 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4229 0.8787 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4224 -0.1459 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4374 -0.9029 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4075 1.5605 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6337 0.3169 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9085 -0.6816 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9447 -1.1036 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5510 -0.8382 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3889 -1.3473 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4983 -2.0958 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9210 -0.2325 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9068 2.1153 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0635 -0.9169 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3532 0.3811 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1324 -0.8622 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2959 2.6626 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5477 1.1931 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9719 -0.4682 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9039 1.2628 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5043 2.5342 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6545 0.9497 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7906 2.7398 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7298 3.3250 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2519 2.8685 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8309 -1.1625 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3475 -0.9823 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9294 1.2330 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9470 -1.8660 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1935 -0.6361 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5000 1.6267 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0224 2.3621 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1212 1.7902 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0568 0.2028 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6667 1.8360 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0920 -0.2829 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5416 -0.1139 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2245 -1.9753 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4887 -0.2370 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 -1.0527 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 50 1 0 0 0 0 + 2 25 2 0 0 0 0 + 3 26 1 0 0 0 0 + 4 26 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 43 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 24 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 53 1 0 0 0 0 + 23 54 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 55 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +24776140 + +> +0.8 + +> +1 +3 +2 +5 +4 + +> +19 +1 -0.68 +14 0.14 +17 -0.29 +18 -0.14 +2 -0.57 +21 -0.15 +22 -0.11 +23 0.06 +24 -0.14 +25 0.49 +26 0.91 +3 -0.9 +4 -0.9 +43 0.15 +49 0.15 +50 0.4 +55 0.15 +7 0.14 +8 0.28 + +> +4.4 + +> +10 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +3 3 4 26 anion +5 5 6 8 11 13 rings +6 14 18 19 23 24 25 rings +6 5 6 7 9 10 12 rings +6 7 9 14 17 18 21 rings + +> +26 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +017A0DCC00000001 + +> +87.2808 + +> +50.895 + +> +10498660 4 12612755717742780062 +10622 236 17532629274943060315 +10693767 8 17240750775065944714 +11796584 16 18268711615081613334 +11961588 58 11602818012468779671 +12011746 2 15213024834246278782 +12166972 35 18186521024697631405 +12236239 1 18187652392182159773 +12553582 1 16660651743202281716 +12596602 18 18413106139672866352 +12633257 1 17131258173066573111 +12892183 10 15410350900770775147 +12969540 114 14418132928546650907 +13140716 1 14691703554756555912 +13583140 156 17631444554084406144 +13675066 3 16845288298506309376 +13782708 43 18342736312557269326 +14251751 18 18341895194678011247 +14294032 229 17970906653780977133 +14341114 328 12967120623436704234 +14848178 5 18337669819259321887 +15183329 4 14562520774289802135 +15188451 53 18341889701725926831 +15209294 21 12031788063203596723 +15238133 3 9583520889244404662 +15880784 105 18410014338175904992 +16752209 62 16515961484812212020 +17349148 13 17821734905420771688 +17492 54 15719389533918985115 +1813 80 18200599210909750341 +18222031 100 17603579734054558684 +19784866 240 18333450954372489855 +200 152 17530971245720203500 +20028762 73 18341893012951293262 +20739085 24 14404367060294516017 +20775438 99 17391630360697557291 +21033648 29 15911619239737437832 +21623969 137 16630528431588731486 +21637258 2 18343580768047648407 +221357 26 16298379171878183167 +22393880 68 17458052760052967301 +23379529 103 17899424361658209051 +23402539 116 17240770536130883828 +23559900 14 18412254038950893992 +23569914 2 10955987605487424246 +2838139 119 11242237606857418439 +3004659 81 18113894987764993595 +3286 77 18411418423104122284 +392239 28 15482662468688032382 +439807 62 17823421690267845659 +463206 1 18263644120851298379 +465052 167 17846499261647673698 +5104073 3 17703791413916409008 +59682541 52 14852143158085446243 +7495541 125 18272373083539346548 +76465 3 18333731333932099533 +9849439 229 9510093342874743663 + +> +511.59 +13.06 +2.34 +1.81 +2.85 +0.78 +-0.13 +11.96 +-1.46 +2.88 +-0.02 +-1.01 +-0.57 +-0.63 + +> +1098.42 + +> +280.1 + +> +2 +5 +10 + +$$$$ +24776139 + -OEChem-09031415243D + + 55 57 0 1 0 0 0 0 0999 V2000 + -4.8524 0.4216 -2.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1293 -3.1640 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4746 -1.8977 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3011 2.9408 1.0627 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.6942 1.4900 2.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4894 0.5323 -0.5592 O 0 5 0 0 0 0 0 0 0 0 0 0 + 7.9117 -0.9376 -1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7252 -1.1145 -0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4405 0.3656 2.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8442 -1.7823 0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2275 2.1190 0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2735 1.9513 -1.7075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1780 0.3511 0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3332 3.7248 -0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1586 -1.4870 1.1660 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0520 -1.0044 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7212 -0.9702 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3028 0.1579 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6413 0.8845 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4635 0.8294 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6341 -2.0459 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4732 -1.5783 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5904 2.5734 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3014 -2.4185 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1285 -0.5328 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5704 0.7273 0.2106 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2791 -1.1678 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9424 1.1157 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6776 -2.2132 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5046 -0.3278 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7139 -0.9537 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4382 1.3656 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8829 1.8341 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3748 0.2110 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1347 -2.5834 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5547 -1.1007 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9611 -1.6171 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4126 -1.0376 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6609 0.0809 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7557 0.9326 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2297 -2.5680 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4832 2.6244 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1420 -1.7322 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1549 -3.2361 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4360 0.1396 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1491 -0.1593 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3911 2.0162 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6182 0.3222 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2625 -2.8761 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9370 0.4779 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5145 1.1066 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6199 1.5988 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7360 2.2552 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5687 4.1857 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6658 4.1517 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 2 0 0 0 0 + 2 21 2 0 0 0 0 + 3 31 2 0 0 0 0 + 4 33 1 0 0 0 0 + 5 33 2 0 0 0 0 + 6 34 1 0 0 0 0 + 7 34 2 0 0 0 0 + 8 15 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 23 2 0 0 0 0 + 13 26 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 51 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 54 1 0 0 0 0 + 14 55 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 30 2 0 0 0 0 + 25 45 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 33 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 30 1 0 0 0 0 + 27 31 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 30 50 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 52 1 0 0 0 0 + 32 53 1 0 0 0 0 +M CHG 2 4 -1 6 -1 +M END +> +24776139 + +> +1.2 + +> +1 +82 +42 +122 +4 +35 +110 +119 +58 +117 +60 +33 +83 +14 +77 +67 +143 +141 +20 +66 +138 +112 +140 +27 +70 +121 +128 +146 +120 +90 +38 +104 +26 +6 +79 +24 +57 +64 +123 +50 +145 +102 +81 +113 +105 +54 +118 +69 +89 +84 +63 +45 +111 +71 +73 +61 +18 +76 +25 +62 +51 +130 +151 +11 +78 +93 +101 +133 +92 +106 +56 +43 +30 +148 +74 +142 +150 +139 +41 +5 +98 +49 +9 +10 +47 +46 +144 +34 +108 +59 +72 +149 +31 +97 +17 +28 +115 +125 +94 +132 +99 +88 +134 +29 +7 +52 +68 +107 +39 +75 +100 +23 +135 +86 +19 +126 +65 +36 +48 +91 +87 +116 +55 +114 +8 +2 +95 +3 +124 +96 +137 +44 +16 +147 +15 +13 +32 +21 +136 +103 +131 +53 +109 +85 +37 +129 +12 +22 +127 +40 +80 + +> +44 +1 -0.57 +10 -0.87 +11 -0.55 +12 -0.66 +13 -0.73 +14 -0.85 +15 0.3 +16 0.37 +17 0.37 +18 0.12 +19 0.2 +2 -0.57 +20 0.77 +21 0.57 +22 0.1 +23 0.55 +24 -0.15 +25 -0.15 +26 0.19 +27 0.09 +29 -0.15 +3 -0.57 +30 -0.15 +31 0.54 +32 -0.11 +33 0.91 +34 0.91 +4 -0.9 +40 0.4 +41 0.4 +42 0.4 +43 0.06 +44 0.15 +45 0.15 +49 0.15 +5 -0.9 +50 0.15 +51 0.37 +54 0.4 +55 0.4 +6 -0.9 +7 -0.9 +8 -0.47 +9 -0.87 + +> +11.8 + +> +20 +1 1 acceptor +1 10 cation +1 10 donor +1 11 donor +1 12 donor +1 13 donor +1 14 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 cation +1 9 donor +3 4 5 33 anion +3 6 7 34 anion +6 11 12 18 19 20 23 rings +6 22 24 25 27 29 30 rings +6 8 9 15 16 18 19 rings + +> +34 + +> +1 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +27 + +> +017A0DCB00000001 + +> +105.6882 + +> +101.799 + +> +10 15 16515402962848350933 +10554248 39 18130504124404354814 +10930396 42 15502380011758927149 +11135926 11 17561094591593454103 +11181472 205 18040720239264746140 +11273773 118 18410017641311879527 +11393246 34 10807930467010166065 +12895837 130 18335421262504206197 +1361 4 11671517655594712540 +13782708 43 10663824078752470650 +14118638 360 18261385676870996403 +14211702 104 8718830898496426376 +14849402 71 14779845909188416438 +15021287 119 10737287982311657418 +15064981 113 16845007884570949141 +15183329 4 18273497883786823114 +15352257 5 12247685971753123740 +1577012 14 17530679918668433384 +2026 5 11959732650825258269 +21033648 29 17749396927644772651 +2303208 19 10303812085807531083 +2748736 6 18411127052406522489 +2838139 119 18188496894669460718 +3663271 9 15502371253439330624 +4169191 19 18340214011434415898 +484985 159 9727633917721460255 +504579 68 17132114632394627042 +5718773 13 10015568511849176229 +999808 66 8574714598161191153 + +> +623.75 +27.48 +3.16 +1.91 +33.02 +1.15 +0.1 +19.54 +-6.09 +-4.37 +-0.53 +-1.37 +0.33 +2.06 + +> +1326.83 + +> +340.9 + +> +2 +5 +10 + +$$$$ +24041599 + -OEChem-09031415243D + + 37 41 0 1 0 0 0 0 0999 V2000 + 3.1910 -0.7620 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2294 2.0838 -0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 -2.4558 -1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8234 1.2344 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0150 2.0631 0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7625 -0.3751 2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0031 -0.3008 -1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0341 0.0604 0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1740 -1.4477 -0.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1122 -0.9749 1.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3002 1.0818 -1.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1589 -2.0776 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1513 -0.9697 0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0407 1.2205 -0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8861 -0.0227 -0.6395 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1807 1.4941 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6660 -0.6900 -2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9026 -0.0478 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3242 0.1846 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0796 1.1982 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9006 -0.4968 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2217 -0.7213 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1291 1.3083 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7055 -2.9195 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6379 -2.4628 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7299 -1.8486 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5187 2.1655 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8517 -0.3659 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2538 -1.6093 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9131 -0.8536 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3481 0.0929 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5695 -3.2063 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7375 2.2138 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9526 1.0062 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1545 1.1648 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9459 -0.3101 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4352 -1.2353 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 18 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 +M END +> +24041599 + +> +0.6 + +> +1 + +> +24 +1 -0.3 +10 -0.05 +11 0.28 +12 0.09 +13 0.06 +14 0.28 +15 0.14 +16 0.72 +18 0.66 +19 -0.28 +2 -0.43 +20 0.14 +21 -0.3 +22 0.1 +3 -0.68 +32 0.4 +36 0.15 +37 0.15 +4 -0.43 +5 -0.57 +6 -0.57 +7 0.09 +8 0.05 +9 0.28 + +> +2 + +> +8 +1 1 acceptor +1 3 acceptor +1 3 donor +1 5 acceptor +1 6 acceptor +5 2 7 8 11 16 rings +6 1 7 8 9 10 12 rings +8 4 7 9 11 13 14 15 18 rings + +> +21 + +> +6 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016ED87F00000001 + +> +81.3918 + +> +41.01 + +> +10863032 1 18269546303146701322 +10948715 1 18265888236603961144 +12011746 2 18335698291794197942 +12423570 1 8987450690218934687 +13134695 92 18042390344674440079 +13140716 1 18411136982460646531 +13571099 52 18336541741265866453 +14142880 1 17478581948004117472 +144361 1 18117305655316609414 +14817 1 13789979483351269806 +15775835 57 18339644558990048880 +15881359 60 17097184307726764382 +16945 1 18115569487801671102 +18186145 218 18411709772595411133 +20511035 2 17895205444809425110 +22344851 262 18117267271389128548 +23419403 2 17245230095511637462 +23559900 14 17530963541192193058 +2748010 2 18264786512951781911 +296302 2 17894352167830279340 +5337951 7 17386010554613809122 +5845 1 11339331634303885638 + +> +396.95 +4.94 +2.02 +1.71 +4.04 +0.06 +0.02 +1.09 +-0.11 +-0.83 +0.01 +-0.3 +-0.33 +0.58 + +> +906.874 + +> +208.5 + +> +2 +5 +10 + +$$$$ +23986045 + -OEChem-09031415243D + + 62 67 0 1 0 0 0 0 0999 V2000 + -1.7205 -0.0427 2.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8393 -0.3310 -2.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1990 -2.8412 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2861 1.3901 -0.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9167 1.4366 -0.1900 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7650 -0.7595 -0.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6712 -1.4356 -0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6457 -1.2317 0.7429 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6250 0.7283 -0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1081 0.5560 1.3965 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5351 -1.2862 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3755 0.1092 1.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9835 -0.5813 1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0940 -0.6740 0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4554 -1.0548 -1.8447 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6362 -0.9724 -1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9642 -0.5958 -0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9722 -1.4894 0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3619 1.1644 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0285 0.8849 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7085 -1.2069 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9449 0.8890 -0.5034 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9486 -0.7693 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0137 -1.1618 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7854 2.8763 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0523 3.6065 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3030 2.7923 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5060 -2.5136 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6587 -2.3246 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1053 1.2345 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2318 1.4656 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2843 -2.0861 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6920 -0.1701 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4223 -1.3272 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3136 -2.1223 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2775 -0.1368 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8001 -1.8087 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8024 -0.8101 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7333 -1.2080 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8898 2.1558 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1996 1.2714 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9652 1.2482 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9858 1.2525 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7368 -2.3046 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7505 -0.8758 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3644 1.4442 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1308 0.2913 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3518 -1.2876 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0297 -2.2564 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0435 -0.8201 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7050 -0.7931 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5845 0.8162 3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9689 3.2594 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5395 3.1249 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2319 -0.6368 -3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0935 -3.3871 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8726 3.4499 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3844 3.3052 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8615 4.6850 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3465 3.1196 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8519 3.0514 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7961 3.3234 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 52 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 55 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 56 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 57 1 0 0 0 0 + 26 58 1 0 0 0 0 + 26 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 27 61 1 0 0 0 0 + 27 62 1 0 0 0 0 +M END +> +23986045 + +> +0.8 + +> +1 + +> +16 +1 -0.68 +12 0.28 +15 0.28 +18 0.28 +2 -0.68 +20 0.27 +22 0.28 +25 0.27 +27 0.28 +3 -0.68 +4 -0.56 +5 -0.81 +52 0.4 +55 0.4 +56 0.4 +9 0.27 + +> +4 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 cation +6 6 8 14 15 21 23 rings +8 5 6 8 9 10 13 14 20 rings +8 6 7 8 9 10 11 12 13 rings +8 7 11 12 16 17 18 19 22 rings + +> +27 + +> +10 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016DFF7D00000001 + +> +135.1654 + +> +62.428 + +> +10863032 1 18263634211986361685 +10948715 1 18335977674705292201 +11578080 2 17459774642639053948 +11796584 16 12894483565903465189 +12011746 2 16271911706678831434 +12156800 1 16319761026231695194 +12633257 1 18188192222374170720 +13134695 92 18041832901354473200 +13224815 77 17275390931763822926 +13583140 156 18113912536990491465 +13911987 19 16486107652400391008 +14223421 5 18193283115713441387 +15163728 17 17606981747764973684 +15219462 58 17750249147386172130 +15238133 3 18042686087749175476 +15295992 7 17894635824940851881 +16945 1 18198077901275515234 +17349148 13 17703791362498081003 +17980427 23 17985800775096164360 +18981168 100 18128278794441842453 +19930381 70 17470442306389026461 +200 152 14835828548453842231 +20600515 1 18269262474892013816 +20691752 17 17767415582128715035 +20715895 44 18126836115339274185 +20905425 154 18195529413779814357 +21033648 29 16733527343974366573 +21524375 3 17764881581869206400 +23227448 37 18409725175592810877 +23419403 2 17111063546695364158 +23559900 14 18059576837320931182 +2748010 2 17131569235935822519 +296302 2 18186803569532505770 +3286 77 17968364749693712858 +5895379 119 18128818547119396192 +74978 22 18409450288615728379 +9981440 41 17684077363941952928 + +> +527.19 +6.85 +2.8 +2.1 +2.09 +2.55 +0.06 +1.46 +0.55 +0.04 +0.47 +-0.57 +-0.6 +0.14 + +> +1165.49 + +> +280 + +> +2 +5 +10 + +$$$$ +23958198 + -OEChem-09031415243D + + 65 67 0 1 0 0 0 0 0999 V2000 + 1.1952 0.5833 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2402 0.4992 -0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9816 -1.3245 -0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2159 3.0728 -2.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0760 0.1397 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1481 -2.4184 1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3359 -1.0303 -1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6347 -1.6857 -1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4414 -3.2494 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3863 -0.8687 3.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4003 2.2416 2.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0194 4.7936 -1.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8475 -1.0881 2.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1615 -0.9698 -3.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0702 1.3166 1.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8692 1.6843 -0.1154 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5091 2.5852 1.7827 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2282 2.6812 -1.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2880 3.9308 -0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1977 3.5728 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9198 -0.8150 0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6447 0.2808 -0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8906 -1.5934 1.3996 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3178 -1.5244 0.8455 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9727 -1.0373 -1.4453 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3343 -1.9497 -0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2736 -1.1923 -1.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7827 -2.0176 -0.3052 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3683 -1.2454 0.8656 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1563 -1.7201 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7841 -1.6516 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4838 0.7053 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7572 2.1738 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3792 3.0728 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5772 2.1895 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5694 4.5066 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4675 4.4869 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1380 3.1400 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0893 -1.0412 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1776 1.1241 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5805 -2.6470 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7444 -0.5204 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3442 -1.2709 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1679 -3.0315 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5377 -0.1269 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7176 -2.2174 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4608 -1.3418 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9161 1.6250 3.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6386 3.0837 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2994 5.6509 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4028 5.0730 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9398 3.5126 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1191 -1.6519 -3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8539 -2.7737 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9054 -1.1924 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4584 -1.6508 3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7084 -1.4701 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9788 -2.7083 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7815 -3.3148 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4273 -0.3504 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7811 -0.7248 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0987 -3.6297 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0441 -1.3885 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2566 -1.0380 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9981 -1.1506 4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 52 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 59 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 60 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 61 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 62 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 65 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 48 1 0 0 0 0 + 11 49 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 50 1 0 0 0 0 + 12 51 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 55 1 0 0 0 0 + 13 56 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 63 1 0 0 0 0 + 14 64 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 44 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 45 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 46 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 47 1 0 0 0 0 + 30 53 1 0 0 0 0 + 30 54 1 0 0 0 0 + 31 57 1 0 0 0 0 + 31 58 1 0 0 0 0 +M END +> +23958198 + +> +1 + +> +1 +62 +75 +46 +56 +44 +50 +70 +59 +22 +29 +48 +13 +71 +39 +32 +30 +58 +20 +35 +49 +73 +25 +69 +51 +63 +67 +8 +55 +37 +61 +72 +53 +12 +64 +60 +68 +23 +74 +65 +45 +15 +33 +7 +6 +24 +31 +38 +36 +5 +57 +42 +2 +47 +21 +43 +52 +18 +34 +14 +4 +9 +17 +11 +40 +16 +28 +41 +54 +26 +66 +19 +10 +3 +27 + +> +44 +1 -0.56 +10 -0.68 +11 -0.99 +12 -0.99 +13 -0.99 +14 -0.99 +15 0.28 +16 0.28 +17 0.27 +18 0.28 +19 0.27 +2 -0.56 +21 0.56 +22 0.56 +23 0.27 +24 0.28 +25 0.28 +26 0.28 +27 0.28 +28 0.28 +29 0.28 +3 -0.56 +30 0.27 +31 0.28 +4 -0.68 +48 0.36 +49 0.36 +5 -0.56 +50 0.36 +51 0.36 +52 0.4 +55 0.36 +56 0.36 +59 0.4 +6 -0.68 +60 0.4 +61 0.4 +62 0.4 +63 0.36 +64 0.36 +65 0.4 +7 -0.68 +8 -0.68 +9 -0.68 + +> +9.4 + +> +27 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 cation +1 11 donor +1 12 cation +1 12 donor +1 13 cation +1 13 donor +1 14 cation +1 14 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +5 5 22 25 28 29 rings +6 15 16 17 18 19 20 rings +6 3 21 23 24 26 27 rings + +> +31 + +> +13 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016D92B600000001 + +> +73.6578 + +> +137.156 + +> +10165383 225 10157733350569241499 +11244481 83 18265332991679482986 +11477941 20 18122093965059576948 +11578080 2 17244102082454473012 +11640471 11 17102847617639312976 +12156800 1 13462884811278703214 +12160290 23 17764604122180132208 +12363563 72 18338787949243349703 +12553582 1 18335978671354080267 +12714826 92 18265335010419353835 +12788726 201 17972029237154518769 +133893 2 18195533816421563799 +13681431 1 18341894133863053281 +14856354 85 15266196194859565042 +15463212 79 17321253520638129952 +1813 80 18127998384580279903 +20600515 1 18341337695227628871 +21304303 282 17537705608648657908 +23419403 2 17984104202499671040 +23557571 272 17985551044354185078 +24893989 43 16469722575637184421 +35225 105 17621324532955638657 +5845 1 11247673561900161185 +6669772 16 17615136907181041044 +6786 2 17039264436104512192 +81228 2 17911814469853216357 +9981440 41 16407274584639929890 + +> +559.35 +6.31 +4.85 +3.1 +1.27 +6.36 +-0.13 +-7.4 +-0.26 +-1.59 +0.92 +-0.35 +-0.68 +0.73 + +> +1155.039 + +> +316.1 + +> +2 +5 +10 + +$$$$ +23930397 + -OEChem-09031415243D + + 49 50 0 1 0 0 0 0 0999 V2000 + -1.9520 -2.3905 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4390 0.2266 -0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9522 -0.0399 -0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6227 2.1551 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8085 -0.3781 -2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7050 0.6751 0.7594 N 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4460 -0.0257 0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8531 -1.4620 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8202 -0.2190 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2365 -1.5983 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8855 0.7634 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7400 1.9390 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6152 1.8642 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6593 0.3517 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7224 -0.2402 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8048 -1.6672 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5848 0.9076 0.9412 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6273 -0.1486 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5334 -2.0479 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1413 -2.7831 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6939 0.9390 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9826 3.1788 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7437 0.0046 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8973 -1.6368 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6916 -0.0344 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1239 -0.1199 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1752 -1.8426 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8219 -2.3854 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5747 2.7792 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6958 2.1049 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4119 2.6184 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8309 -0.6108 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4036 1.0942 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3027 -3.2814 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6396 -1.6759 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6237 0.8126 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2982 -1.3186 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6653 -3.0164 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6728 -2.1367 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2564 -3.7412 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0807 -2.5818 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3520 -2.9050 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5644 1.7622 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7197 0.0211 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6743 1.0839 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9666 0.8797 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9484 2.9087 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5299 3.4287 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9572 4.0771 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 34 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 46 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 +M END +> +23930397 + +> +1 + +> +1 +16 +148 +72 +118 +26 +121 +29 +90 +109 +69 +64 +165 +135 +105 +146 +168 +93 +140 +74 +132 +51 +87 +54 +50 +156 +154 +144 +97 +164 +134 +141 +79 +46 +116 +57 +113 +44 +3 +96 +95 +111 +102 +67 +34 +47 +78 +161 +155 +125 +39 +160 +59 +122 +49 +21 +15 +98 +32 +136 +22 +89 +127 +27 +4 +86 +124 +103 +133 +60 +88 +41 +35 +114 +153 +100 +33 +71 +137 +8 +66 +28 +75 +159 +92 +23 +145 +123 +11 +91 +14 +157 +119 +130 +53 +7 +9 +70 +104 +61 +20 +107 +101 +52 +162 +40 +84 +167 +129 +13 +63 +43 +110 +85 +150 +143 +115 +55 +31 +38 +48 +73 +77 +58 +2 +24 +82 +18 +10 +5 +62 +106 +108 +112 +120 +6 +76 +36 +158 +37 +166 +131 +30 +126 +42 +56 +139 +94 +142 +12 +17 +149 +117 +83 +163 +138 +128 +19 +25 +151 +65 +45 +68 +99 +81 +147 +80 +152 + +> +20 +1 -0.68 +11 -0.28 +12 0.41 +13 -0.29 +14 0.42 +15 0.34 +17 0.28 +18 0.66 +2 -0.43 +22 0.28 +3 -0.68 +31 0.15 +34 0.4 +4 -0.56 +46 0.4 +5 -0.57 +6 -0.81 +7 0.41 +8 0.28 +9 0.27 + +> +7.8 + +> +10 +1 1 acceptor +1 1 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 cation +3 16 19 20 hydrophobe +5 6 7 11 12 13 rings +5 6 7 8 9 10 rings + +> +22 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016D261D00000001 + +> +46.8956 + +> +51.123 + +> +10366900 7 18334858371778311557 +1100329 8 15889683715910863559 +11370993 70 18409438207062817571 +11552529 35 18059295473965877943 +11578080 2 17895177896963588109 +12500047 106 18261387802388431117 +12553582 1 17895485824975546919 +12633257 1 18335971060460944712 +12670545 47 18410853282812137413 +13224815 77 17530683203848922747 +13533116 47 18339075995994744575 +13583140 156 18339067229602256573 +14081887 123 18337950207434921467 +14178342 30 17822842091907075145 +14223421 5 18337386140541992269 +14289901 80 18411701023509658849 +14866123 147 16251667163001177819 +17349148 13 17168420566884867379 +17804303 29 18191030010472447367 +1813 80 16588030112868569503 +20442098 301 17894912884501011511 +20600515 1 18051704235055012972 +20681677 76 18341602737844490765 +21065199 12 18412260627641306633 +21756936 100 17765985483212359736 +21864079 5 16415480458497118257 +23559900 14 18411142394182431365 +31174 14 18411978074443363732 +3797600 57 17700981208203660520 +49207404 50 18199465643816228608 +7097593 13 18411973646358286342 +8988823 20 18340759442812036831 +9709674 26 18408887351843056419 + +> +418.42 +8.77 +2.91 +1.54 +4.96 +0.25 +0.3 +-0.54 +-2.1 +-1.19 +-0.78 +-1.12 +0.14 +1.37 + +> +854.776 + +> +245.5 + +> +2 +5 +10 + +$$$$ +23930396 + -OEChem-09031415243D + + 96102 0 1 0 0 0 0 0999 V2000 + 2.2483 0.3269 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1456 -1.0310 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0003 -1.0784 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3590 0.3814 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1951 4.2858 0.2125 N 0 3 0 0 0 0 0 0 0 0 0 0 + -6.9086 0.6714 -0.2828 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.8548 3.9812 -1.2613 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3743 3.3126 0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.2235 0.6291 -1.6646 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.8614 1.4820 0.5091 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2376 3.9671 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2242 3.5333 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7638 2.0833 -1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5290 2.6371 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1954 2.5942 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8480 1.8670 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0087 -0.3144 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6148 0.6132 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0711 1.4659 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9804 0.0865 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6404 5.7506 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0781 -0.7451 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0344 4.1038 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3147 1.2686 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1828 5.9381 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5334 -0.6396 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8576 -1.9957 -0.3775 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8479 -0.8846 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8506 -0.7372 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0940 -2.0052 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7067 -1.8453 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5627 -2.5712 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3538 -1.7543 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0197 -1.7802 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5210 -3.3772 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2853 -1.5494 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4200 -1.5799 2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6148 -4.2642 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0266 -3.7374 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8708 -1.3540 3.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5172 -1.3668 3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2141 -5.5114 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6258 -4.9845 -1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7196 -5.8715 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1974 4.7695 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9073 3.5253 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9558 0.3040 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3029 1.8461 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2734 3.3008 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5004 4.9653 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9627 4.3258 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7866 2.6393 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5479 2.6661 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8695 2.1629 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5108 3.0180 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2087 3.4794 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9933 2.3704 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2002 2.5880 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2275 1.7124 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6914 1.1761 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3056 -1.3651 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5020 -0.2879 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8643 1.2230 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8041 -0.2056 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7944 1.2136 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3770 0.8911 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4063 6.0014 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7693 6.3887 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1531 -1.3179 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8112 -1.2752 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3207 4.9209 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5250 3.1568 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4192 4.0676 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5997 1.5346 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0096 0.5533 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3025 2.1805 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4669 5.7407 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4508 6.9965 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1077 5.3921 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5391 -1.6456 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5610 -0.2770 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8904 -0.0335 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8014 -2.7357 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9900 -2.1975 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4430 -0.7909 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3479 -3.6406 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3185 -2.4932 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3531 -1.5411 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4764 -1.5916 2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2146 -4.0643 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9829 -3.0640 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6067 -1.1941 4.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1897 -1.2151 4.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2809 -6.2057 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0224 -5.2641 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1852 -6.8430 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 28 2 0 0 0 0 + 4 29 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 45 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 46 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 47 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 48 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 49 1 0 0 0 0 + 11 50 1 0 0 0 0 + 12 51 1 0 0 0 0 + 12 52 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 53 1 0 0 0 0 + 13 54 1 0 0 0 0 + 14 55 1 0 0 0 0 + 14 56 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 57 1 0 0 0 0 + 15 58 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 59 1 0 0 0 0 + 16 60 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 61 1 0 0 0 0 + 17 62 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 63 1 0 0 0 0 + 18 64 1 0 0 0 0 + 19 65 1 0 0 0 0 + 20 66 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 67 1 0 0 0 0 + 21 68 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 69 1 0 0 0 0 + 22 70 1 0 0 0 0 + 23 71 1 0 0 0 0 + 23 72 1 0 0 0 0 + 23 73 1 0 0 0 0 + 24 74 1 0 0 0 0 + 24 75 1 0 0 0 0 + 24 76 1 0 0 0 0 + 25 77 1 0 0 0 0 + 25 78 1 0 0 0 0 + 25 79 1 0 0 0 0 + 26 80 1 0 0 0 0 + 26 81 1 0 0 0 0 + 26 82 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 33 1 0 0 0 0 + 27 35 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 34 1 0 0 0 0 + 30 83 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 84 1 0 0 0 0 + 31 85 1 0 0 0 0 + 32 86 1 0 0 0 0 + 32 87 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 36 2 0 0 0 0 + 34 37 2 0 0 0 0 + 35 38 2 0 0 0 0 + 35 39 1 0 0 0 0 + 36 40 1 0 0 0 0 + 36 88 1 0 0 0 0 + 37 41 1 0 0 0 0 + 37 89 1 0 0 0 0 + 38 42 1 0 0 0 0 + 38 90 1 0 0 0 0 + 39 43 2 0 0 0 0 + 39 91 1 0 0 0 0 + 40 41 2 0 0 0 0 + 40 92 1 0 0 0 0 + 41 93 1 0 0 0 0 + 42 44 2 0 0 0 0 + 42 94 1 0 0 0 0 + 43 44 1 0 0 0 0 + 43 95 1 0 0 0 0 + 44 96 1 0 0 0 0 +M CHG 2 5 1 6 1 +M END +> +23930396 + +> +1.2 + +> +1 +3 +97 +101 +42 +113 +12 +18 +74 +35 +111 +29 +137 +62 +89 +115 +41 +92 +83 +106 +38 +70 +107 +82 +96 +64 +110 +32 +8 +76 +46 +34 +7 +58 +56 +45 +16 +104 +13 +40 +90 +77 +95 +59 +112 +71 +98 +122 +11 +118 +24 +125 +108 +99 +15 +20 +120 +66 +53 +55 +31 +85 +138 +21 +91 +130 +114 +68 +39 +65 +131 +37 +26 +75 +4 +81 +17 +129 +52 +80 +60 +94 +67 +78 +88 +117 +61 +132 +33 +135 +22 +69 +105 +49 +14 +27 +9 +19 +121 +28 +23 +63 +30 +93 +6 +86 +36 +119 +79 +102 +25 +134 +43 +73 +57 +54 +48 +128 +116 +10 +127 +47 +123 +87 +2 +136 +103 +124 +50 +126 +133 +100 +51 +5 +44 +84 +72 +109 + +> +41 +1 -0.43 +10 0.5 +19 0.28 +2 -0.43 +20 0.28 +21 0.5 +22 0.5 +23 0.5 +24 0.5 +27 0.35 +28 0.66 +29 0.66 +3 -0.57 +30 0.2 +33 -0.14 +34 -0.14 +35 -0.14 +36 -0.15 +37 -0.15 +38 -0.15 +39 -0.15 +4 -0.57 +40 -0.15 +41 -0.15 +42 -0.15 +43 -0.15 +44 -0.15 +5 -1.01 +6 -1.01 +7 0.5 +8 0.5 +88 0.15 +89 0.15 +9 0.5 +90 0.15 +91 0.15 +92 0.15 +93 0.15 +94 0.15 +95 0.15 +96 0.15 + +> +12.2 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +6 27 30 31 32 33 34 rings +6 33 34 36 37 40 41 rings +6 35 38 39 42 43 44 rings +8 5 7 8 11 12 15 16 19 rings +8 6 9 10 13 14 17 18 20 rings + +> +44 + +> +5 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016D261C00000001 + +> +170.6319 + +> +45.693 + +> +10169797 241 17895484635296019075 +10673678 19 18341333412981659355 +10675989 125 18343023332263400088 +10721379 63 18272662216332236518 +11059845 2 17836058437450924256 +11115154 58 17975990768785427038 +11479125 193 18268152140031463841 +11505856 67 17106795345292896220 +11720765 8 18268429036440537430 +11828422 8 17773855640802253866 +12166972 35 18127971897849508563 +14068700 686 18121226643132255535 +15001296 14 18334010567627094885 +15082195 135 18270100393263444007 +15198563 99 17620206338827333214 +16988056 13 18338515219083538500 +17899979 129 18410300232895477156 +19438510 23 18191300683400842825 +23559900 14 18338796689866079847 +244849 19 17969530193396456091 +3411729 13 18260264174893957649 +376196 1 18189615119543747706 +4112364 45 18263064664879265632 +44317340 157 18410297991523733605 +508180 173 17753337465448793649 +5109719 28 18335429014614486849 +5219985 13 18122344846230233644 +5776283 40 18336563693571730268 +6086070 43 17974282128480819071 +6609424 69 17898544520105559172 +6695519 79 17909293577796700163 +6697151 62 18048577254261314231 +6700243 42 17052480093682928590 +9981440 41 18048038755245296858 + +> +872.06 +16.34 +8.93 +2.52 +44.39 +2.45 +-2.05 +10.93 +3.55 +-22.55 +1.31 +-0.97 +-0.99 +2.35 + +> +1886.062 + +> +477.5 + +> +2 +5 +10 + +$$$$ +23902375 + -OEChem-09031415243D + + 34 37 0 1 0 0 0 0 0999 V2000 + 2.6660 -1.6396 0.8602 P 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8869 0.6070 -1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1236 -0.1425 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3623 -1.8619 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0615 3.2577 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2763 -1.5031 0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0837 -2.6904 1.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8614 1.2056 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4874 1.0681 1.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6555 -0.4312 -1.5664 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7584 -1.4370 -0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8361 -0.8293 1.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4951 0.9030 0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3052 0.5152 -1.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4840 2.0233 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3756 1.6512 -0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8040 -0.8662 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7395 0.2707 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3535 1.6550 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7404 0.2006 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7783 -0.6942 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7136 -1.2619 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5244 1.2078 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7713 1.2621 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1811 2.1445 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0848 2.4947 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4249 -1.1412 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8979 -0.8879 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3788 3.9439 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8793 2.4272 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7034 -1.4449 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7300 -1.8727 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5785 -1.4865 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8531 -0.2763 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 31 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 19 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 18 2 0 0 0 0 + 10 22 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 2 0 0 0 0 + 12 21 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 32 1 0 0 0 0 +M END +> +23902375 + +> +0.6 + +> +1 +11 +24 +22 +12 +5 +26 +13 +27 +14 +2 +4 +25 +8 +16 +6 +15 +7 +9 +21 +18 +20 +3 +23 +10 +17 +19 + +> +28 +1 1.51 +10 -0.57 +11 -0.62 +12 -0.9 +13 0.28 +14 0.28 +15 0.28 +16 0.54 +17 0.28 +18 0.11 +19 0.04 +2 -0.56 +20 0.23 +21 0.41 +22 0.47 +29 0.4 +3 -0.55 +30 0.15 +31 0.5 +32 0.15 +33 0.4 +34 0.4 +4 -0.55 +5 -0.68 +6 -0.77 +7 -0.7 +8 0.05 +9 -0.57 + +> +2.2 + +> +14 +1 12 cation +1 12 donor +1 2 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +3 10 11 22 cation +3 8 10 18 cation +3 8 9 19 cation +5 2 13 14 15 16 rings +5 8 9 18 19 20 rings +6 1 3 4 13 14 17 rings +6 10 11 18 20 21 22 rings + +> +22 + +> +2 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +016CB8A700000001 + +> +35.2584 + +> +71.904 + +> +11578080 2 18266156414199166109 +12202030 40 17313396642210220561 +12553582 1 18342462512634038134 +12633257 1 16701441408189297362 +13583140 156 18335430097168031753 +13911987 19 16736119004839828532 +14178342 30 17916026763334109762 +14787075 74 17045693310535460375 +15375462 189 18412266150816229460 +1813 80 18337680719785715780 +18981168 100 10303522987158335740 +20291156 8 18338514132082343794 +20361792 2 18260551086835041636 +20442098 301 17917714603919205415 +20645477 70 18340480179521950765 +21421861 104 18343029916663730601 +21731516 1 18336266726135954508 +22445834 79 18343590646071606277 +2255824 54 18266466575567804452 +23419403 2 15438404931242609344 +23559900 14 16845032138109111293 +23728640 28 16821623269070427234 +238 59 17749685072267480474 +2748010 2 17197446351029462469 +4072396 5 17846227627248030033 +7097593 13 18059862718390391831 +9981440 41 16046737536454839080 + +> +396.48 +7.16 +2.55 +1.69 +4.2 +0.63 +0.09 +-3.8 +-1.37 +-1.9 +-0.53 +-0.09 +-0.63 +-1.28 + +> +861.878 + +> +217.6 + +> +2 +5 +10 + +$$$$ +23902371 + -OEChem-09031415243D + + 59 62 0 1 0 0 0 0 0999 V2000 + -2.0223 0.0536 -1.4415 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3999 -0.1723 -1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3931 2.5458 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5227 1.6597 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0141 0.6055 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2790 0.0644 -1.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5183 -1.1345 0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2092 -1.1004 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0809 0.1330 0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2081 -1.0159 0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9235 0.2510 -0.0804 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4234 -0.3195 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3982 0.4037 0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0912 -2.2812 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4179 1.3630 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5258 -1.8169 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0193 -2.2737 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0117 1.4866 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2430 0.3668 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1455 -0.9247 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4369 -2.1812 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1076 1.5359 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6189 0.4716 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4535 0.7296 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6223 1.5256 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3794 -1.0214 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1725 0.1833 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9363 -0.2732 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2663 0.0454 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3051 1.0906 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0960 -1.1585 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1371 -0.9534 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8356 -3.1886 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9939 -2.5107 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3527 1.2993 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9652 2.2797 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1459 -2.0125 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9257 -2.4050 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5370 -3.1615 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0531 -2.4226 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7912 1.2895 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2810 0.4750 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7763 -0.4506 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4062 -2.1972 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9882 -3.0800 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8672 1.4405 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7449 2.5223 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0894 1.7378 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4795 0.6775 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8587 0.0335 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3639 0.7753 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0477 2.2873 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9415 1.7478 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8680 -1.9795 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9449 -1.0412 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0420 -0.7295 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1389 1.5275 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2968 0.6296 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2669 1.8614 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 51 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 23 2 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 27 2 0 0 0 0 + 7 29 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 26 2 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 57 1 0 0 0 0 + 30 58 1 0 0 0 0 + 30 59 1 0 0 0 0 +M END +> +23902371 + +> +0.8 + +> +1 +33 +31 +44 +24 +35 +4 +23 +19 +47 +32 +10 +5 +29 +3 +43 +46 +17 +11 +20 +8 +27 +40 +13 +30 +25 +48 +26 +16 +41 +12 +14 +39 +37 +21 +7 +45 +9 +22 +15 +2 +42 +38 +28 +6 +18 +34 +36 + +> +23 +1 -0.34 +11 0.4 +12 0.34 +13 0.14 +15 0.06 +18 0.45 +2 -0.68 +20 -0.28 +21 0.14 +23 0.45 +25 0.06 +26 -0.14 +27 0.49 +28 0.34 +29 0.66 +3 -0.57 +30 0.06 +4 -0.57 +5 -0.43 +51 0.4 +54 0.15 +6 -0.57 +7 -0.57 + +> +5.6 + +> +10 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 6 acceptor +1 7 acceptor +5 8 9 12 14 16 rings +6 10 11 13 17 20 21 rings +6 13 20 22 25 26 27 rings +6 8 9 10 11 15 18 rings + +> +30 + +> +5 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +20 + +> +016CB8A300000001 + +> +88.6762 + +> +50.845 + +> +10 15 18040157323074977192 +10050765 1 18122624942733087806 +10366900 7 17917707998576093563 +10411042 1 17904205077055406179 +11315181 36 18131355232303086089 +11578080 2 17024572400819838535 +11719270 70 18272086072724818662 +12011746 2 18342172276430257035 +12107698 1 16272209695213874321 +12166972 35 17967817184503219172 +12236239 1 17749110002533346042 +12788726 201 18130222636906499105 +12838862 33 18336529582207949381 +13140716 1 18266190602354321433 +13224815 77 18272654524124475547 +14117953 113 18187646890276306829 +14856354 85 18337401529631659198 +15183329 4 18410578375647342426 +15461852 350 18202002165617789943 +15849732 13 17821730550819741030 +16087824 20 18338234852857983269 +17093844 174 18040434420847036624 +18681886 176 18337666515980981024 +200 152 17918269849566389259 +21033648 29 18269542992460178728 +21150785 3 17203888565317471383 +21267235 1 18337396040816383499 +21792961 116 17918001551665426326 +23402539 116 18409447003345425246 +23559900 14 18411977000648896337 +3004659 81 18259980496356424616 +335352 9 18409447011513386380 +34934 24 18335699429823732003 +350125 39 18408885140330167372 +3545911 37 18409166605978257282 +3633792 109 18339075974561644893 +4073 2 17894918464365539258 +4325135 7 18410292510475447148 +5104073 3 18262243218519838219 +5265222 85 18195536011820057622 +5486654 2 18411981369031315818 +59755656 215 18410294684082716462 +59755656 520 18040710385465797331 +6328613 192 18114750434029483292 +7226269 152 18408605855064111009 + +> +574.9 +17.59 +2.08 +1.1 +23.2 +0.42 +-0.2 +-3.03 +3.59 +-0.97 +-0.23 +-0.64 +-0.15 +0.06 + +> +1243.412 + +> +315.1 + +> +2 +5 +10 + +$$$$ +23846563 + -OEChem-09031415243D + + 80 85 0 1 0 0 0 0 0999 V2000 + 3.9944 -0.3396 -1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8568 -3.0623 -1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5503 0.8225 -0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2796 -4.0482 1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1173 1.1150 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7527 0.3752 -1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3400 1.2864 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9871 1.5821 2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9808 1.7273 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0004 0.0046 -0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8427 -1.0259 -0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6439 0.0882 0.9698 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7771 -0.8790 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3838 -1.9390 0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9993 -1.9246 -0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4465 1.4262 0.9098 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5407 0.2149 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4603 -0.8616 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5978 1.4605 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1925 -1.0097 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0853 -2.0478 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5823 2.3513 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5069 -1.6988 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8580 -0.6600 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5363 -1.1214 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3175 -0.4338 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9219 -0.4329 -0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1497 -3.3315 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8389 1.3359 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0129 1.1468 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1993 1.4087 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9136 0.8117 0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.6560 1.2686 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2866 2.2350 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7629 2.3234 0.8218 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.1387 0.3306 -0.6823 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.6207 1.7388 -0.3039 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.8974 -0.2375 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3049 -2.0168 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3182 0.1090 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5268 1.8732 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9965 0.1768 3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0468 1.1930 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7273 -0.6515 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8901 -1.8421 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6517 1.6874 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5810 1.6904 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9462 -1.2178 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7925 -0.0158 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3757 -1.9696 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5316 -3.0505 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0039 3.0237 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1417 3.0122 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2143 -2.5409 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1112 -1.6767 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3681 -0.7344 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2339 0.2389 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9809 -1.0071 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9641 -2.0544 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3513 -1.2684 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6989 0.4599 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1112 -0.3549 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6558 -1.2466 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2074 -1.2826 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9628 -3.6976 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3172 -3.8703 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1501 1.9833 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9922 0.2081 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5990 1.5586 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0509 0.1396 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6492 2.5440 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0821 2.9242 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0548 3.3596 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2727 -0.3651 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5388 2.3934 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5044 -1.2250 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9662 -0.3348 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7701 0.3988 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4294 1.9735 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2309 2.6422 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 64 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 66 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 28 2 0 0 0 0 + 5 30 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 33 2 0 0 0 0 + 8 35 1 0 0 0 0 + 8 79 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 80 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 56 1 0 0 0 0 + 24 57 1 0 0 0 0 + 25 58 1 0 0 0 0 + 25 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 61 1 0 0 0 0 + 26 62 1 0 0 0 0 + 27 63 1 0 0 0 0 + 28 65 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 31 2 0 0 0 0 + 30 67 1 0 0 0 0 + 30 68 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 69 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 70 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 71 1 0 0 0 0 + 34 72 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 73 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 38 1 0 0 0 0 + 36 74 1 0 0 0 0 + 37 75 1 0 0 0 0 + 38 76 1 0 0 0 0 + 38 77 1 0 0 0 0 + 38 78 1 0 0 0 0 +M END +> +23846563 + +> +1 + +> +1 +24 +23 +5 +29 +39 +40 +12 +34 +42 +32 +16 +41 +11 +30 +18 +37 +21 +10 +38 +28 +33 +4 +17 +43 +8 +31 +7 +19 +20 +35 +15 +3 +26 +25 +22 +27 +6 +14 +36 +13 +44 +2 +9 + +> +29 +1 -0.68 +10 0.28 +14 0.06 +15 0.28 +16 0.14 +2 -0.68 +27 0.28 +28 0.45 +29 -0.28 +3 -0.56 +30 0.42 +31 -0.14 +32 0.56 +33 0.71 +35 0.28 +36 0.28 +37 0.28 +4 -0.57 +5 -0.43 +6 -0.56 +64 0.4 +65 0.06 +66 0.4 +69 0.15 +7 -0.57 +79 0.4 +8 -0.68 +80 0.4 +9 -0.68 + +> +7.8 + +> +18 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +5 10 12 16 19 22 rings +5 5 29 30 31 33 rings +6 10 11 12 13 17 18 rings +6 11 13 14 15 20 21 rings +6 14 15 23 24 26 27 rings +6 6 32 34 35 36 37 rings + +> +38 + +> +11 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016BDEA300000001 + +> +126.738 + +> +91.644 + +> +10 15 16153426151393903388 +10190206 1 17060064722470099305 +10674148 151 18342736334944624784 +10985338 8 17486489304986594273 +11115154 58 13470692542754827051 +11823591 26 18334852818565303235 +1200032 147 18272935994405610543 +12047536 79 16444453599554164685 +12422481 6 15574715781869397571 +12539747 363 10665227055447919950 +12758862 65 12324254840546611772 +13150687 139 18060144227747992430 +13627175 23 18187357731587070543 +13673619 4 8862942762341707959 +13811026 1 17989486337723867900 +14117953 113 18343868818245587516 +14294032 229 18334849546269663799 +14931854 50 16415483739767372128 +15064981 194 18118124899096487431 +15064986 96 15936953151176614034 +15131766 46 15866063406624495204 +15183329 4 15410896245674407809 +15238133 3 18260834843146281308 +15301273 46 16081088147631166642 +15357212 105 17752216238857493988 +1577012 14 18342734096754700789 +15840311 113 17822011982910133702 +15961568 22 18411699851416850805 +16992610 120 18335993025609219436 +16994733 274 18130786720862953769 +17349148 13 13901363624035213194 +17852330 162 16055459760465729176 +20105231 36 14129052596580996280 +2026 5 11743578561037134356 +20505436 4 18334850628058636330 +21033648 29 18188225250630706338 +21057603 238 17915766308603171470 +21716022 299 15840163069579897175 +23522609 53 17169003330118414244 +23576562 1 17986945448194443549 +24771293 8 18334577915754018085 +25269216 80 17417517108765629397 +2838139 119 18201152247450846661 +3004659 81 12751234804924976337 +3633792 109 16988853752670115670 +3986486 107 17989215841501711292 +4098825 35 17632577132665095847 +4353968 344 15410349762768270780 +439807 62 10159695802810530329 +45266715 3 15698011725757625420 +508180 173 17560798870288766640 +5219985 9 9799691510662558115 +57303763 176 17701270131434676504 +5758199 1 18408885123049935009 +5776283 40 17632290224455224280 +6009941 240 18340492266124469114 +9896288 288 17823707545029783891 +9961470 85 18122339348678291761 + +> +729.2 +23.24 +3.05 +1.93 +15.97 +2.01 +-0.02 +-23.09 +-4.05 +1.49 +0.59 +-0.5 +0.61 +-1.61 + +> +1575.996 + +> +395.5 + +> +2 +5 +10 + +$$$$ +23817960 + -OEChem-09031415243D + + 53 58 0 1 0 0 0 0 0999 V2000 + -0.3619 0.4613 -1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4054 2.7188 0.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1245 -1.8592 -1.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3112 -0.4818 1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9815 1.9732 -0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6140 -2.0382 1.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5897 3.2864 -1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2319 -3.7387 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8075 -1.5935 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1216 0.3448 0.6837 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2533 -0.3649 -0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7280 1.0040 -0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7521 1.5143 1.4434 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4246 0.6529 -0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2079 0.7821 -0.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8654 -0.4505 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6635 -0.5273 -1.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2563 1.2989 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1641 0.3433 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6108 -1.7981 0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3154 2.4544 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8344 0.1152 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9412 -0.3818 -0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5878 -2.6001 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8177 -0.8884 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8583 1.2543 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1353 -0.9772 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9671 -0.4872 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7494 -0.0169 -1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4283 1.6160 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2510 1.4298 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5490 -0.5399 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0232 -1.4703 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3709 -0.4261 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5707 0.6713 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7875 2.2541 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2003 1.1846 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4975 -2.2056 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2598 -1.2034 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8446 1.8130 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9142 1.6248 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6136 2.0996 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8660 0.9166 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1712 -0.8251 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5883 -0.9459 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2149 -1.9943 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3470 -1.3642 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7271 0.2602 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0021 -0.8038 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5806 0.6560 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1170 0.4621 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1866 -0.9159 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8431 -2.9729 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 40 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 53 1 0 0 0 0 + 7 21 2 0 0 0 0 + 8 24 2 0 0 0 0 + 9 25 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 38 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 39 1 0 0 0 0 + 26 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 29 50 1 0 0 0 0 + 29 51 1 0 0 0 0 + 29 52 1 0 0 0 0 +M END +> +23817960 + +> +0.8 + +> +1 + +> +21 +1 -0.56 +12 0.34 +13 0.28 +15 0.28 +17 0.56 +19 0.28 +2 -0.43 +20 0.34 +21 0.66 +23 0.06 +24 0.66 +25 0.66 +3 -0.43 +4 -0.43 +40 0.4 +5 -0.68 +53 0.4 +6 -0.68 +7 -0.57 +8 -0.57 +9 -0.57 + +> +2.8 + +> +15 +1 1 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 acceptor +1 9 acceptor +4 22 26 27 28 hydrophobe +5 1 10 11 12 17 rings +5 10 11 13 14 18 rings +5 10 12 15 16 19 rings +5 2 10 12 13 21 rings +5 3 11 17 20 24 rings +5 4 15 19 23 25 rings + +> +29 + +> +9 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +016B6EE800000001 + +> +132.0154 + +> +79.499 + +> +10076449 9 17773621445574558412 +10863032 1 17822287933851916130 +10906281 52 18116174249810592009 +10948715 1 18335420110746283656 +1100329 8 18123751121353940162 +11370993 70 16877939442891234602 +11578080 2 16881038794534527022 +12011746 2 18410576231546168423 +12035758 1 18269556220479337674 +12788726 201 16841913768561772337 +12969540 114 18263073461283121172 +13140716 1 17981319311355359602 +13224815 77 18410859828352618396 +13583140 156 17386005130560750736 +13911987 19 18262807375052939084 +13965767 371 16194857845809810555 +14223421 5 18193841435897670510 +14787075 74 17988082308867855336 +14790565 3 18341341066730276104 +14955137 171 17702966827513952625 +15209289 33 17917717928086885202 +16945 1 17967819336012555336 +17349148 13 17312830346572233990 +17492 54 18340199799535079748 +17980427 23 17458639924826606660 +1813 80 18270697435981575332 +18981168 100 13037189067574518330 +19591789 44 18413668015541896782 +20028762 73 17773877691313181295 +20691752 17 18197189624803072542 +20905425 154 18265332811470113746 +21421861 104 17901394398278051355 +22393880 68 18130207303688363077 +23227448 37 18122913294301229332 +23419403 2 16526316590527234643 +23559900 14 17976251344847167514 +296302 2 17167867447768461350 +3493558 16 17022900138292330820 +6669772 16 17541399263206816524 +70251023 43 17983862172814090311 + +> +543.98 +6.97 +2.86 +1.66 +0.35 +0.36 +0.12 +0.82 +0.4 +0.14 +0.21 +-0.33 +0.05 +0.33 + +> +1247.257 + +> +285.8 + +> +2 +5 +10 + +$$$$ +23817956 + -OEChem-09031415243D + + 20 21 0 1 0 0 0 0 0999 V2000 + -1.9850 0.7366 0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4380 1.8530 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7466 -1.4670 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0270 -1.2731 -0.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2390 -0.2984 0.7074 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7630 0.9509 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1101 -1.5071 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2007 -0.3962 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1501 0.9899 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3464 -1.4079 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1070 1.9445 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8957 -0.1253 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1913 -0.1243 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7354 -2.4806 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5722 1.9321 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9670 -2.2872 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1975 2.8711 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9280 -0.0950 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5393 -0.7537 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4865 -2.1745 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 8 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 10 2 0 0 0 0 + 7 14 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 +M END +> +23817956 + +> +0.4 + +> +1 +2 + +> +19 +1 -0.21 +10 -0.15 +11 0.02 +12 -0.15 +14 0.15 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.36 +2 -0.17 +20 0.36 +3 -0.5 +4 -0.67 +5 0.34 +6 -0.14 +7 -0.29 +8 0.6 +9 -0.15 + +> +0 + +> +3 +3 1 3 8 cation +6 1 2 5 6 8 11 rings +6 5 6 7 9 10 12 rings + +> +12 + +> +0 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016B6EE400000001 + +> +42.5473 + +> +15.249 + +> +11206711 2 18335147496345068844 +12202030 40 16630255709881717774 +12423570 1 11567631956641861506 +12897270 3 18337673117361415582 +14128692 85 18342179972652994218 +161256 15 18270392918404756800 +16945 1 18264778825123761320 +18185500 45 18336266756116362010 +20871998 184 18130505236679025927 +21040471 1 17977944588300446776 +21501502 16 18410013200315305632 +23552423 10 18333455330738319028 +23559900 14 18127413346654618622 +241688 4 18409166610342024064 +2748010 2 18409449202094464988 +353137 74 18333726944264454714 +5084963 1 18272657878314520786 +528886 8 18408887330225249490 + +> +227.03 +3.79 +2.04 +0.73 +0.15 +0.33 +-0.02 +-1.14 +0.76 +0.4 +0.08 +0.01 +-0.08 +-0.42 + +> +491.377 + +> +119.2 + +> +2 +5 +10 + +$$$$ +23789069 + -OEChem-09031415243D + + 48 53 0 1 0 0 0 0 0999 V2000 + -0.8763 1.4364 -0.3886 N 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6381 -1.7646 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7686 -1.2961 -0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2828 -0.9654 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1553 0.5658 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1832 1.4510 0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7021 -0.9204 -0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3952 0.0314 -0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3515 -0.5079 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0296 0.8644 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6335 0.7494 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0763 -0.1228 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0874 2.3997 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4554 -0.3763 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9887 -1.7514 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5032 2.3149 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9793 0.9144 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2742 0.3587 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1141 -1.0312 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5711 0.8936 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1922 -1.9111 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6570 0.0239 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4683 -1.3563 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8857 -1.9860 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0807 0.8801 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5735 2.4746 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6286 -1.3111 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5449 -0.1774 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3430 -0.4475 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8983 -1.2302 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0079 0.7622 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4577 1.5300 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9909 1.7193 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7789 0.7502 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1887 2.2520 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2929 3.4173 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2924 -2.7215 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5168 -0.2388 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3627 -0.3281 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6733 -2.1078 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0601 -2.4677 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1737 2.9939 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4843 2.6248 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3649 -2.2220 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7345 1.9674 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0472 -2.9862 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6592 0.4316 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3263 -2.0133 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 44 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 16 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 48 1 0 0 0 0 +M END +> +23789069 + +> +0.6 + +> +1 +2 + +> +22 +1 -0.81 +12 -0.33 +13 0.27 +15 0.27 +16 0.18 +17 -0.18 +19 -0.15 +2 -0.9 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 0.03 +37 0.36 +44 0.27 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +6 0.27 +7 0.27 +8 0.45 + +> +1.6 + +> +10 +1 1 cation +1 2 cation +1 2 donor +1 3 cation +1 3 donor +5 3 12 17 18 19 rings +6 1 8 12 13 16 17 rings +6 18 19 20 21 22 23 rings +6 2 5 7 11 14 15 rings +8 1 4 5 6 7 8 9 10 rings + +> +23 + +> +3 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016AFE0D00000001 + +> +55.9322 + +> +50.955 + +> +10 15 18341316887187246800 +10366900 7 18335428958964281304 +10906281 52 18337974323354450700 +11045515 52 18260825999323679541 +11315181 36 18341898489455666264 +11796584 16 17023182751524843690 +12011746 2 18410013243301798142 +12107183 9 17620477904892108626 +12166972 35 18343302595452765752 +12236239 1 18060137639246917828 +12516196 113 18413668019915783944 +12553582 1 18264796323026344484 +12596602 18 17632859728929165370 +12788726 201 17895748479042329544 +12916754 54 18271529693627709214 +13224815 77 18342182150602255556 +13288520 33 18412263917380462119 +13533116 47 18272368723984063016 +13544653 18 18261399931692533948 +13583140 156 14979387332222447950 +13862211 1 18410570682495998798 +14341114 176 18412831299882765438 +15196674 1 18410292510370010380 +15352361 1 18410292510317197886 +15788980 27 17967817145399613444 +15927050 60 17623005016852989732 +17349148 13 18202567288935049021 +17492 89 18120373413460936623 +17980427 23 17418103109086413081 +1813 80 17676209048654002612 +18186145 218 17530954826634789271 +18222031 100 18272376373552581564 +19784866 240 18412549807715369909 +200 152 18273213105906220231 +20028762 73 18059851813527424798 +20645477 70 18336263449556416950 +21033648 29 17131253689062414826 +21267235 1 18411707573429776310 +21756936 100 8213849358829202040 +221490 88 18190747629273350883 +22393880 68 17968078855643839719 +23402539 116 18341889680240319911 +23559900 14 18337665420780157657 +25147074 1 18340788003722835785 +26918003 58 18343300379455018319 +2871803 45 18260265227171410210 +3004659 81 18113335302366142166 +3009799 131 18409719652370110029 +335352 9 18409728440100246141 +34797466 226 16630530678489675256 +4214541 1 18410011005233693589 +439807 62 18196929088805540351 +5104073 3 18341894073917933322 +5283173 99 18115016403467711693 +59755656 215 18410859824501458294 +67856867 119 18340485689564623132 +9709674 26 18116437123041032355 + +> +458.39 +11.69 +2.12 +0.97 +3.48 +0.42 +0.4 +-4.85 +-0.99 +0.18 +-0.03 +-0.64 +0.07 +-0.31 + +> +1029.785 + +> +232.7 + +> +2 +5 +10 + +$$$$ +23789067 + -OEChem-09031415243D + + 68 70 0 1 0 0 0 0 0999 V2000 + 0.5312 -1.2279 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8149 0.0900 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4379 -1.1203 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2352 -0.5178 2.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0200 -1.7114 -0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7758 0.4451 1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0624 2.0174 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1120 -4.5237 0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8302 -2.9973 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8806 0.9197 -1.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9423 0.8279 -3.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2043 2.8446 2.8788 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3082 -2.2219 0.8885 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4826 -1.0010 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5895 -1.5588 1.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6044 -3.3117 -0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8225 -2.0661 -0.7618 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5526 -2.7893 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9092 -1.5552 0.4448 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9704 0.4795 -0.6408 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7570 -1.0446 -0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4460 0.9132 0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5249 0.2995 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7462 1.0625 -0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4770 2.4357 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1985 1.7694 -2.0652 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9201 2.5349 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1706 1.0532 -2.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1003 2.9849 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0837 3.2436 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2906 3.7261 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2143 -2.6465 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3976 -0.6200 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1575 -2.3014 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3267 -3.5940 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2635 -1.5795 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8285 -3.6089 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9855 -2.0825 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0252 -2.6464 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9905 0.9565 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2649 -1.3093 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9178 0.4926 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5156 0.7259 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4166 -4.8849 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2559 -5.2492 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0786 -3.6645 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6832 -2.4893 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6955 0.5864 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0602 -0.1162 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2047 2.8929 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7876 2.7155 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4949 2.8803 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6508 0.2596 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9480 2.4971 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8554 -2.6610 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0309 0.7144 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6930 3.2630 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0594 1.8601 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3572 1.7830 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7697 0.1018 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8645 1.4229 -3.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3453 4.0003 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6269 1.3338 -3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8090 0.3594 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2683 4.2218 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5386 4.5158 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9899 2.1946 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3064 3.3945 3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 49 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 55 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 56 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 44 1 0 0 0 0 + 8 45 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 46 1 0 0 0 0 + 9 47 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 53 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 63 1 0 0 0 0 + 11 64 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 67 1 0 0 0 0 + 12 68 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 31 1 0 0 0 0 + 30 62 1 0 0 0 0 + 31 65 1 0 0 0 0 + 31 66 1 0 0 0 0 +M END +> +23789067 + +> +1 + +> +1 +104 +119 +131 +66 +73 +129 +65 +126 +154 +49 +32 +160 +115 +106 +127 +145 +143 +74 +23 +95 +130 +109 +122 +114 +63 +58 +136 +84 +27 +112 +120 +117 +157 +31 +158 +30 +85 +159 +92 +50 +149 +134 +142 +59 +107 +79 +34 +155 +99 +118 +5 +133 +77 +141 +152 +54 +26 +153 +61 +124 +87 +146 +110 +37 +125 +156 +41 +75 +39 +116 +15 +9 +90 +82 +101 +47 +140 +70 +93 +123 +147 +128 +151 +18 +51 +21 +24 +62 +121 +83 +25 +17 +98 +8 +33 +91 +64 +144 +53 +43 +138 +72 +108 +86 +150 +52 +40 +88 +11 +45 +135 +100 +19 +139 +44 +14 +55 +103 +28 +80 +132 +2 +13 +29 +89 +69 +67 +71 +81 +12 +105 +137 +38 +78 +56 +35 +6 +76 +36 +42 +4 +148 +96 +68 +97 +57 +111 +10 +94 +102 +46 +113 +60 +22 +48 +3 +7 +16 +20 + +> +42 +1 -0.56 +10 -0.9 +11 -0.99 +12 -0.99 +13 0.28 +14 0.28 +15 0.28 +16 0.27 +17 0.27 +19 0.56 +2 -0.56 +20 0.27 +21 0.28 +22 0.28 +23 0.28 +24 0.56 +26 0.27 +27 0.14 +28 0.27 +29 -0.06 +3 -0.56 +30 -0.29 +31 0.41 +4 -0.68 +44 0.36 +45 0.36 +46 0.36 +47 0.36 +49 0.4 +5 -0.68 +53 0.36 +55 0.4 +56 0.4 +6 -0.68 +62 0.15 +63 0.36 +64 0.36 +67 0.36 +68 0.36 +7 -0.36 +8 -0.99 +9 -0.99 + +> +9.2 + +> +23 +1 1 acceptor +1 10 cation +1 10 donor +1 11 cation +1 11 donor +1 12 cation +1 12 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 cation +1 8 donor +1 9 cation +1 9 donor +6 13 14 15 16 17 18 rings +6 3 19 20 21 22 23 rings +6 7 24 26 27 29 30 rings + +> +31 + +> +9 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016AFE0B00000001 + +> +63.7632 + +> +116.835 + +> +10165383 225 17905915589875226685 +12156800 1 16683524892068763761 +12173636 292 18270678662926937421 +12539773 59 18114195162939517293 +12553582 1 18047202022364234687 +12788726 201 18336269062619567927 +128993 33 18045509612050091100 +13122387 1 17974558101066457204 +14081887 123 18340481278833507852 +14114207 22 15459265235043248712 +14955137 171 18195543691069043899 +151778 21 17762355616559253816 +20600515 1 18051695739266497595 +20715895 44 17461685503848702831 +20764821 26 18341332193559334096 +22749437 52 18117537557918036980 +23557571 272 18339632464499325994 +238 59 17394706407653090301 +35225 105 18126588750586523089 +469060 322 17385447630905081689 +6287921 2 17763191241639063685 +81228 2 18261115222151697386 + +> +571.98 +6.93 +5.04 +2.54 +6.77 +0.58 +0.68 +-1.04 +0.56 +-4.81 +-1.03 +0.05 +-1.74 +-0.65 + +> +1174.836 + +> +324.3 + +> +2 +5 +10 + +$$$$ +23760141 + -OEChem-09031415243D + + 94 97 0 1 0 0 0 0 0999 V2000 + -0.6128 2.2964 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8961 2.6497 -2.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0387 4.5863 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5432 3.8063 3.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4230 -0.7620 -1.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2961 3.7302 -1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7299 -1.8001 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0626 2.5206 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3733 4.3725 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4682 -3.2398 -2.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0886 -3.2824 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4662 -2.0323 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2384 -0.2189 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2773 -3.5346 -2.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1028 3.3160 0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9961 2.5948 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7434 2.8265 0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5220 3.4793 1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0062 3.8329 1.8616 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5752 2.8666 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2908 2.5562 -0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4199 1.6292 -1.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7411 2.1293 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5896 1.4736 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8999 1.8699 -1.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8610 0.1203 -0.5539 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1229 3.3463 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7390 -1.1656 -1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.3263 -2.1027 -2.2221 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.7376 -2.5424 -1.8088 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.7447 -3.0971 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.7032 0.8618 -2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0454 -2.1178 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6399 -0.5623 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9051 -2.7055 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1658 -0.3107 -2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4680 -0.8122 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8890 -0.8045 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3857 -1.5630 1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8731 -1.6582 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2040 -2.7508 0.6657 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8995 -3.5434 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8719 -2.4709 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4017 -3.6585 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2698 -3.9086 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1016 -2.6824 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0670 -3.5382 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0381 3.5073 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8181 1.8940 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0054 4.2615 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4187 2.5496 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1276 4.8538 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1292 3.6604 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6150 1.9624 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7555 1.7733 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9494 0.7580 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3068 2.9697 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7595 1.3207 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5351 1.8263 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9244 1.3048 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4452 2.3867 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5786 0.2976 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6715 4.5871 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3614 -0.2613 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3399 -1.6061 -3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4014 -1.6685 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0593 4.4650 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2427 -4.0720 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9663 1.1177 -3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6241 -1.1887 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8231 4.4078 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8987 -0.8928 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3801 -2.0021 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8790 -2.9316 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3052 -3.6221 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9722 2.8426 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3259 -3.1333 -3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2332 -3.7680 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7605 -0.9411 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3093 -3.6040 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2376 -0.5030 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5356 -2.4192 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6645 -2.0809 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1750 -1.1407 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1261 -2.0401 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0961 -4.4649 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2065 -2.9774 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5753 -2.9487 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3178 -3.0627 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2827 -4.2316 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5533 -4.3563 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8595 -4.5705 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3849 -2.2132 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7750 -3.9279 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 63 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 67 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 71 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 76 1 0 0 0 0 + 9 27 2 0 0 0 0 + 10 29 1 0 0 0 0 + 10 80 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 82 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 38 2 0 0 0 0 + 14 30 1 0 0 0 0 + 14 77 1 0 0 0 0 + 14 78 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 49 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 50 1 0 0 0 0 + 18 51 1 0 0 0 0 + 19 52 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 55 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 25 32 1 0 0 0 0 + 25 61 1 0 0 0 0 + 26 34 1 0 0 0 0 + 26 62 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 64 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 65 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 66 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 68 1 0 0 0 0 + 32 36 2 0 0 0 0 + 32 69 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 70 1 0 0 0 0 + 34 37 2 0 0 0 0 + 34 72 1 0 0 0 0 + 35 73 1 0 0 0 0 + 35 74 1 0 0 0 0 + 35 75 1 0 0 0 0 + 36 38 1 0 0 0 0 + 36 79 1 0 0 0 0 + 37 39 1 0 0 0 0 + 37 81 1 0 0 0 0 + 39 40 2 0 0 0 0 + 39 83 1 0 0 0 0 + 40 43 1 0 0 0 0 + 40 84 1 0 0 0 0 + 41 42 1 0 0 0 0 + 41 44 1 0 0 0 0 + 41 85 1 0 0 0 0 + 42 45 1 0 0 0 0 + 42 86 1 0 0 0 0 + 42 87 1 0 0 0 0 + 43 46 2 0 0 0 0 + 43 88 1 0 0 0 0 + 44 89 1 0 0 0 0 + 44 90 1 0 0 0 0 + 44 91 1 0 0 0 0 + 45 47 2 0 0 0 0 + 45 92 1 0 0 0 0 + 46 47 1 0 0 0 0 + 46 93 1 0 0 0 0 + 47 94 1 0 0 0 0 +M END +> +23760141 + +> +1 + +> +1 +4 +48 +27 +46 +43 +42 +52 +29 +5 +41 +24 +9 +19 +14 +40 +16 +49 +30 +7 +53 +23 +8 +55 +6 +51 +33 +22 +47 +38 +10 +50 +34 +39 +35 +12 +11 +54 +13 +44 +21 +37 +2 +20 +36 +45 +3 +32 +15 +18 +28 +26 +31 +17 +25 + +> +62 +1 -0.56 +10 -0.68 +11 -0.68 +12 -0.43 +13 -0.57 +14 -0.99 +15 0.56 +16 0.28 +17 0.06 +19 0.28 +2 -0.3 +21 0.28 +22 -0.05 +23 0.09 +25 0.09 +26 0.42 +27 0.66 +28 0.56 +29 0.28 +3 -0.68 +30 0.27 +31 0.28 +32 -0.19 +33 0.28 +34 -0.29 +36 -0.14 +37 -0.15 +38 0.71 +39 -0.15 +4 -0.68 +40 -0.15 +41 0.28 +42 0.14 +43 -0.15 +45 -0.29 +46 -0.15 +47 -0.15 +5 -0.56 +56 0.1 +6 -0.68 +61 0.1 +63 0.4 +67 0.4 +69 0.15 +7 -0.56 +71 0.4 +72 0.15 +76 0.5 +77 0.36 +78 0.36 +79 0.15 +8 -0.65 +80 0.4 +81 0.15 +82 0.4 +83 0.15 +84 0.15 +88 0.15 +9 -0.57 +92 0.15 +93 0.15 +94 0.15 + +> +6.8 + +> +22 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 11 donor +1 13 acceptor +1 14 cation +1 14 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 8 9 27 anion +6 1 15 16 17 18 19 rings +6 7 28 29 30 31 33 rings + +> +47 + +> +13 + +> +1 + +> +5 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016A8D0D00000001 + +> +99.5271 + +> +111.821 + +> +10622 236 18410854361107541132 +11227688 84 18334300867970737073 +12402354 99 18268424814551710215 +131258 43 18341882017691733491 +13379418 839 18192158311081977643 +14017578 135 18410014313524524538 +14017579 3 17970049073133006501 +15160629 131 18271815639259810703 +15351339 4 18186521021330806408 +21792938 131 18410006671917783651 +22899556 105 18338517551066559911 +23569943 247 18200316649396368295 +24983565 74 18411981334756188054 +3552219 110 18333455322639254803 +44344687 77 18265348368242995859 +44426699 153 17896617244427770267 +45266715 3 18193552492690737552 +6201460 15 18192144890053026970 +9555976 147 17986957349965019736 + +> +885.96 +22.69 +7.55 +2.74 +13.87 +2.66 +-0.35 +-27.67 +-10.29 +-2.52 +2.44 +-0.46 +-0.49 +-9.11 + +> +1820.637 + +> +501.9 + +> +2 +5 +10 + +$$$$ +23760140 + -OEChem-09031415243D + + 37 36 0 1 0 0 0 0 0999 V2000 + -0.5789 0.9250 -2.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8818 2.4665 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8397 2.4197 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7497 0.7723 2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9444 -2.7992 2.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5114 0.9304 1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1393 -3.0808 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2723 -1.9240 -1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6208 1.3605 -0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0407 -0.5300 -0.4261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9409 1.0958 -0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3534 -0.3751 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7886 1.5667 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3201 0.3332 0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5313 1.2513 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4781 -0.9075 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8996 2.0605 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3194 0.7232 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8992 -2.3591 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4512 -1.5888 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4337 -2.3405 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9131 1.3488 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3197 -0.5130 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6342 -1.0001 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5336 1.9784 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5619 2.3647 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5101 -0.2469 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5389 1.6056 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5122 -0.8145 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2244 -0.3239 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0251 -0.3374 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5124 3.0770 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9765 -1.6464 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9007 -3.0611 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1428 -2.8745 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4021 1.0033 3.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1995 -3.7450 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 17 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 19 2 0 0 0 0 + 8 20 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 27 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 33 1 0 0 0 0 + 21 34 1 0 0 0 0 + 21 35 1 0 0 0 0 +M END +> +23760140 + +> +1 + +> +1 +61 +17 +70 +47 +58 +53 +35 +56 +49 +42 +13 +44 +60 +7 +43 +26 +59 +27 +48 +34 +33 +11 +52 +51 +3 +32 +19 +8 +31 +64 +62 +38 +30 +12 +46 +67 +36 +18 +22 +65 +2 +54 +29 +37 +71 +16 +57 +72 +10 +5 +55 +4 +66 +21 +39 +23 +24 +41 +45 +9 +40 +63 +20 +14 +50 +69 +68 +15 +6 +28 +25 + +> +25 +1 -0.57 +10 -0.73 +11 0.36 +13 0.06 +14 0.36 +15 0.57 +16 0.06 +17 0.66 +18 0.66 +19 0.66 +2 -0.65 +20 0.57 +21 0.06 +28 0.37 +3 -0.57 +31 0.37 +32 0.5 +36 0.5 +37 0.5 +4 -0.65 +5 -0.65 +6 -0.57 +7 -0.57 +8 -0.57 +9 -0.73 + +> +11 + +> +13 +1 1 acceptor +1 10 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 donor +3 2 3 17 anion +3 4 6 18 anion +3 5 7 19 anion + +> +21 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +016A8D0C00000001 + +> +31.2131 + +> +66.155 + +> +10382601 240 18334306383003448966 +12553582 1 18192147105886548918 +12596599 1 18271235028353297631 +12633257 1 18201442411225245647 +12788726 201 17773878782524452583 +12892183 10 18189077381296657257 +13032168 30 17765434639995395678 +13533116 47 18336278868520457297 +13583140 156 18265913513093231577 +14178342 30 18045512055738432379 +14251757 17 17391304681933137975 +14787075 74 16906639152986847733 +14844126 61 17252272351608387434 +15375462 189 18262805064618950438 +15422964 175 17386022679602066665 +18981168 100 13038614245166013356 +20603629 256 18410853244447400336 +20645477 70 18186791474577390421 +20681651 13 18272365404053477289 +212916 134 17201646545803793353 +21427221 339 18200607894668530083 +23493267 7 17131010761327832553 +23559900 14 17203062797746482909 +23598291 2 18342741827389768310 +3797600 57 17344622875576348192 +458136 41 18188784949852982484 +7097593 13 18270961241583642444 +7615 1 18272923934190048055 + +> +375.25 +7.61 +3.39 +2.06 +1.11 +1.85 +0.76 +0.66 +1.85 +-3.19 +0.04 +1.47 +0.27 +-3.18 + +> +740.045 + +> +220.9 + +> +2 +5 +10 + +$$$$ +23760138 + -OEChem-09031415243D + + 48 50 0 1 0 0 0 0 0999 V2000 + 0.2071 0.3615 0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9834 -0.7164 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1100 3.1044 0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3196 0.2713 0.1695 N 0 3 0 0 0 0 0 0 0 0 0 0 + 3.7411 -0.8920 1.0018 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5604 0.0539 -1.1560 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8076 -2.0764 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6900 -1.4623 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2794 -0.5841 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0829 0.4448 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3848 -0.3368 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8419 0.2742 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9696 1.6355 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9234 0.0770 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0938 0.9016 0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1339 2.2672 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4045 0.1426 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1670 0.2686 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8441 -0.6801 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3692 -0.4277 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0463 -1.3765 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8089 -1.2503 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3634 -1.0330 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0424 0.6466 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0322 -2.8261 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7721 -2.5894 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5980 -1.6836 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8504 -1.8812 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8667 -1.4402 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2076 0.2376 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9621 1.5268 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5513 0.2403 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1119 -1.3291 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1328 1.1063 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2705 0.3838 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1635 -0.6715 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3459 2.4136 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9040 1.7877 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4820 1.6952 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9190 1.0679 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0871 2.7784 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9663 2.1783 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8457 0.8856 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2583 -0.7892 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1677 3.9552 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9611 -0.3331 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3883 -2.0179 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7442 -1.7936 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 46 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 48 1 0 0 0 0 +M CHG 1 4 1 +M END +> +23760138 + +> +0.8 + +> +1 +84 +89 +13 +62 +42 +31 +30 +38 +51 +49 +11 +45 +86 +73 +43 +76 +23 +91 +88 +54 +83 +41 +17 +52 +69 +9 +78 +10 +25 +87 +37 +85 +92 +40 +79 +35 +77 +70 +24 +16 +58 +47 +33 +68 +50 +14 +82 +80 +20 +59 +75 +27 +39 +56 +55 +60 +90 +81 +32 +46 +61 +4 +66 +72 +57 +29 +8 +44 +65 +34 +64 +63 +53 +71 +12 +26 +22 +36 +2 +48 +5 +19 +6 +3 +74 +67 +15 +18 +21 +28 +7 + +> +24 +1 -0.43 +11 0.28 +12 0.5 +13 0.5 +14 0.66 +15 0.2 +16 0.28 +17 -0.14 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +3 -0.68 +4 -1.01 +43 0.15 +44 0.15 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +5 0.5 +6 0.5 + +> +6.2 + +> +6 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +6 17 18 19 20 21 22 rings +8 4 5 6 7 8 9 10 11 rings + +> +22 + +> +1 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016A8D0A00000001 + +> +74.2428 + +> +30.446 + +> +10 15 18337942502891632784 +10366900 7 18408046216857373360 +11045515 52 17603586322788164237 +11089746 13 13479133514494361030 +11315181 36 17603589637901100549 +11796584 16 17603302678889580307 +12107183 9 17394718480616073640 +12166972 35 17385724712125214588 +12236239 1 17967530160190891006 +12516196 113 18410009970779337651 +12633257 1 16630521860446764215 +128620 24 18334296465486144940 +12916754 54 18270685263980564976 +13224815 77 18341894056505974259 +13533116 47 18334288730393002714 +13544653 18 18408045117535694565 +13955234 65 17775564235334539090 +14251758 9 11095891453484464961 +14528608 73 16008755731257430951 +14848160 23 18186799197108202755 +15142383 8 15123237580702992770 +15183329 4 16153699930416811455 +15375358 24 12612760102936011513 +15788980 27 18273213080157534991 +17349148 13 16588027900448845153 +17492 89 18268147557169418086 +17844677 252 18272937111271180993 +1813 80 18131081449998158205 +18222031 100 18272647978815771621 +19489759 90 17385437726768382965 +200 152 17967530177528957275 +21033650 10 14274856526103943598 +21054139 6 17168142385842462530 +23402539 116 18408040693698280765 +23557571 272 18410290285461354600 +23559900 14 17894625998298199797 +239999 70 18407762551721836162 +3004659 81 17603581911392247811 +312423 11 18339092501037026828 +314173 85 18342183263046439913 +34797466 226 17822584879580655559 +4325135 7 17704071815119665900 +4340502 62 18130784582069635526 +46194498 28 18201727254226820252 +465052 167 18341901826635076031 +495365 180 12613036123710769352 +5104073 3 18270398278856174336 +5281201 14 18059298665142188876 +5283173 99 17895181170224279533 +542803 24 13830130598486401754 +7495541 125 17847054489460867792 +960060 61 14851891339567685774 + +> +430.16 +13.68 +1.95 +1.27 +4.83 +1.07 +0.06 +-4.32 +0.15 +0.12 +-0.14 +-0.08 +-0.28 +0.74 + +> +902.101 + +> +243.6 + +> +2 +5 +10 + +$$$$ +23760135 + -OEChem-09031415243D + + 43 47 0 1 0 0 0 0 0999 V2000 + -0.9566 -1.8793 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1998 -1.5227 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0176 1.1815 1.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8589 -0.4268 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -2.4798 -2.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9981 2.4462 -0.2197 N 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3188 1.0237 -0.5072 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7128 0.0371 0.5159 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3161 -1.3672 0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8169 0.9473 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8548 -1.3684 0.4268 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3424 2.3019 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2936 3.1540 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7777 -0.1114 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5153 -0.1134 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2768 -1.0556 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1823 3.0334 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6668 0.6792 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3399 -1.8714 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6554 -1.2106 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0189 0.5027 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4987 -0.4153 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4984 -2.0740 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1807 0.5887 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9939 0.7650 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9324 0.3676 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9077 -2.0667 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2361 -2.2203 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3340 2.4744 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3464 2.4841 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2707 4.1784 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5389 3.2305 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5991 -0.0508 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6906 3.0236 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0707 4.0707 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7662 2.4954 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3059 1.4099 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0600 -1.9252 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2743 -1.3963 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5727 -3.0437 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6757 -2.2356 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7577 1.3783 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8003 0.1397 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 37 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 24 43 1 0 0 0 0 +M END +> +23760135 + +> +0.6 + +> +1 +3 +4 +2 +5 + +> +27 +1 -0.43 +10 -0.28 +11 0.42 +12 0.14 +13 0.27 +14 -0.14 +15 -0.29 +16 0.09 +17 0.27 +18 -0.15 +19 0.63 +2 -0.56 +20 -0.15 +21 0.08 +22 0.08 +23 0.28 +24 0.56 +3 -0.36 +33 0.15 +37 0.15 +38 0.15 +4 -0.36 +5 -0.57 +6 -0.81 +7 0.41 +8 0.14 +9 0.28 + +> +2.6 + +> +10 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +5 3 4 21 22 24 rings +5 6 7 10 12 13 rings +6 1 8 9 14 16 19 rings +6 14 16 18 20 21 22 rings +6 7 8 9 10 11 15 rings + +> +24 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +016A8D0700000001 + +> +73.3738 + +> +51.102 + +> +10165383 225 17703234034852003274 +10319926 262 18263347132847697778 +10646746 165 18336542721045683736 +10871710 139 17332234803053433492 +10906281 52 18409173182364985277 +1100329 8 14665523461650963960 +12035758 1 18261970587381813273 +12077114 3 18411972542736249070 +12236239 1 16298105384481384291 +12403259 415 18202565077596753272 +12403814 3 18270394013721618058 +12422481 6 18338253625579220793 +12596602 18 17168139092129670552 +12788726 201 17751100160843719059 +12892183 10 18259979379886629850 +12930653 34 18187362095279722738 +13140716 1 18052542367667963443 +13402501 40 18342168925981758869 +13464514 151 17767967536902736860 +13544592 271 18411133598448228557 +13583140 156 17969759978578220440 +14787075 74 17460885247855645050 +15099037 37 18334859428640953377 +15309172 13 17775005708432437562 +16945 1 18336547230339611263 +17357779 13 18268409378501870053 +18186145 218 17418094321656645310 +18219364 16 17989487407265839050 +18915476 22 17702388351396467159 +19049666 15 18196098733217149831 +20600515 1 17896055376483898267 +20642791 13 18411139096396880765 +20645477 56 18059563750713504800 +21033648 29 18059277830029210616 +22182313 1 18270973348875053614 +23114952 82 17770501928373872918 +23402539 116 18336532868132172687 +23419403 2 17771092430780179999 +23493267 7 18262231123337758464 +23557571 272 18335433322081367727 +23559900 14 18190743034059485222 +238 59 17629169681416360884 +23845131 108 17687476663712492809 +2748010 2 18268722627551807767 +3187 122 18261110794220107549 +3380486 145 18272374209105575819 +3524813 1 18201427086871799264 +5104073 3 18337386050854088752 +57091435 65 17902239140925460588 +633830 44 16199882725486136954 +81228 2 18190481371782481905 +9709674 26 18269273456717233526 +9862522 239 18129356286152210238 +9925002 15 17696181891540565806 +9981440 41 18197760129683238475 + +> +459.58 +8.07 +3.1 +1.56 +5.98 +1.76 +-0.13 +-0.47 +3.64 +-3.17 +-0.8 +-0.12 +-0.9 +2.3 + +> +1028.014 + +> +244.4 + +> +2 +5 +10 + +$$$$ +21680723 + -OEChem-09031415243D + + 48 51 0 1 0 0 0 0 0999 V2000 + 0.8273 0.1681 1.3880 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5601 0.9237 -0.2416 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7280 -3.5965 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7416 -1.5073 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3441 -2.0923 -1.8240 O 0 5 0 0 0 0 0 0 0 0 0 0 + -2.8286 -3.5365 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2512 -0.4323 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0306 -2.0994 0.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8689 -1.3440 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0008 2.1333 -0.7267 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0709 0.7207 0.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2684 2.1608 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3054 1.2946 0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9044 -1.6360 1.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0117 -2.2461 0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8389 -2.8464 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3444 -1.7606 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8222 -0.7307 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9385 0.1854 1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2692 -0.2977 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1808 -1.0479 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2682 -2.5444 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8724 -0.1018 -0.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7393 1.3388 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2791 1.2536 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6540 2.1005 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7013 1.9073 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5309 3.4307 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5779 3.2376 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4927 3.9991 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5908 2.9657 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7801 -2.1425 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5896 -3.0301 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2623 1.2270 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0298 -0.0959 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5012 -0.8982 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9363 -1.1531 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5152 0.1173 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4623 -0.2230 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3178 -1.3197 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8974 1.6691 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5492 1.3334 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6854 4.0234 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3248 3.6797 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3961 5.0345 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2265 2.3225 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4445 3.5499 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8028 3.6386 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 21 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 23 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 25 2 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 41 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 42 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 43 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 44 1 0 0 0 0 + 30 45 1 0 0 0 0 + 31 46 1 0 0 0 0 + 31 47 1 0 0 0 0 + 31 48 1 0 0 0 0 +M CHG 1 5 -1 +M END +> +21680723 + +> +1 + +> +1 +180 +26 +181 +74 +186 +155 +39 +120 +135 +130 +147 +69 +195 +187 +159 +207 +197 +142 +89 +62 +35 +88 +188 +82 +53 +146 +145 +171 +208 +84 +165 +119 +110 +138 +136 +211 +164 +154 +106 +157 +185 +153 +210 +65 +174 +149 +61 +144 +124 +192 +73 +96 +184 +23 +68 +209 +194 +27 +202 +190 +200 +104 +92 +191 +177 +131 +137 +76 +126 +115 +77 +54 +18 +75 +117 +87 +163 +168 +123 +19 +140 +193 +179 +148 +182 +156 +132 +22 +43 +183 +199 +176 +198 +107 +66 +103 +48 +206 +141 +10 +213 +37 +94 +139 +102 +47 +101 +134 +49 +201 +121 +122 +12 +11 +204 +93 +150 +151 +55 +205 +34 +81 +175 +40 +189 +42 +85 +105 +116 +72 +80 +111 +114 +3 +112 +14 +125 +152 +97 +13 +158 +50 +109 +63 +25 +166 +162 +17 +86 +4 +99 +129 +108 +38 +169 +196 +7 +128 +29 +118 +173 +9 +67 +44 +143 +212 +167 +58 +21 +60 +170 +32 +24 +6 +78 +203 +160 +36 +100 +57 +28 +127 +79 +2 +8 +178 +41 +98 +52 +30 +95 +64 +172 +59 +56 +15 +113 +5 +90 +45 +33 +91 +133 +71 +70 +46 +83 +20 +161 +51 +16 +31 + +> +37 +1 -0.45 +10 0.31 +11 -0.34 +12 -0.42 +14 0.44 +15 0.28 +16 0.58 +17 -0.14 +18 -0.28 +19 0.37 +2 -0.29 +20 0.37 +21 0.57 +22 1.05 +23 0.48 +24 -0.14 +25 0.24 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +31 0.26 +36 0.37 +4 -0.57 +40 0.4 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +5 -0.9 +6 -0.9 +7 -0.68 +8 -0.39 +9 -0.65 + +> +8.6 + +> +13 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 7 donor +1 9 donor +3 10 11 25 cation +3 5 6 22 anion +4 8 14 15 16 rings +5 10 11 12 13 25 rings +6 1 8 14 17 18 19 rings +6 24 26 27 28 29 30 rings + +> +31 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +014AD25300000001 + +> +67.0027 + +> +66.294 + +> +10673678 19 18413393120518003907 +10928967 22 11165181607506328692 +11070050 100 16153704306418910960 +11621639 179 18260829251167596556 +12422481 6 17748829630751716989 +12633257 1 15285645442371967470 +12925494 130 18335138738648224392 +14117953 113 18342178805007569510 +14739800 52 17604422982358993417 +15082195 135 18124589787245300633 +15347590 135 11531059520612982398 +18335252 114 18338234856519181534 +20511986 3 18130221674960139024 +20715895 44 18412545418738958304 +21033648 29 17894917377674989624 +21298829 104 18337670927434957956 +22122407 14 18262527995962376505 +23559900 14 17774736320380129102 +23569914 2 17244659539240558597 +249057 3 18341615876460672478 +25122255 55 12175614093018063469 +2838139 119 18334286540207075279 +3388396 114 16539888322358756052 +3472631 163 18342461443176742230 +6898599 12 18129097986518602159 +7970288 3 9151165454997237797 + +> +586.43 +17.14 +4.89 +1.42 +13.37 +0.82 +0.02 +19.08 +2.03 +-1.51 +1.34 +0.6 +-0.05 +1.03 + +> +1230.69 + +> +332.4 + +> +2 +5 +10 + +$$$$ +21680722 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + 0.6937 -1.2304 -1.6959 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2577 -0.1227 2.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2642 -0.3365 -0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2498 2.0667 1.7958 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.4742 0.3476 2.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2749 -0.8239 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9133 1.8331 -1.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7400 -2.2546 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8102 1.3485 -1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0851 -0.7105 0.8753 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8365 -1.1223 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9003 -0.9070 -0.8364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4095 -0.8581 -1.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6594 -1.8002 0.0187 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7003 -1.7119 0.7482 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0211 -0.7178 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2407 -0.0168 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9516 -0.0998 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4854 -0.8800 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2575 0.6149 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7029 0.8936 1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0024 -0.7424 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0250 -0.1510 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9911 1.2953 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5194 0.1571 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1670 2.2748 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6113 3.4927 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6755 3.1707 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7292 -3.0090 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2059 -2.7315 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9833 -2.6489 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0313 -1.8277 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7002 -0.3112 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7833 -0.9794 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1375 1.2870 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5672 1.2255 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3460 2.1379 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2066 4.4814 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3344 3.7467 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1203 -1.8303 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3836 -0.6674 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7303 -2.6817 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6052 -2.9075 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6097 -4.0616 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 20 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 22 2 0 0 0 0 + 7 24 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 25 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 23 2 0 0 0 0 + 13 25 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 37 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 38 1 0 0 0 0 + 28 39 1 0 0 0 0 + 29 42 1 0 0 0 0 + 29 43 1 0 0 0 0 + 29 44 1 0 0 0 0 +M CHG 1 4 -1 +M END +> +21680722 + +> +1 + +> +1 +20 +36 +19 +13 +7 +17 +26 +28 +25 +21 +24 +37 +32 +5 +34 +16 +14 +27 +31 +15 +35 +29 +3 +33 +18 +4 +6 +12 +8 +30 +23 +2 +38 +9 +22 +10 +11 + +> +35 +1 -0.45 +10 -0.39 +11 -0.65 +12 -0.51 +13 -0.8 +14 0.44 +15 0.28 +16 0.58 +17 -0.14 +18 -0.28 +19 0.37 +2 -0.57 +20 0.42 +21 1.05 +22 0.63 +23 0.53 +24 0.05 +25 0.78 +26 -0.15 +27 -0.15 +28 -0.01 +29 0.28 +3 -0.43 +34 0.37 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +40 0.37 +41 0.37 +5 -0.9 +6 -0.57 +7 -0.28 +8 -0.22 +9 -0.57 + +> +9.6 + +> +13 +1 11 donor +1 12 acceptor +1 13 donor +1 2 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 acceptor +3 4 5 21 anion +4 10 14 15 16 rings +5 7 24 26 27 28 rings +6 1 10 14 17 18 19 rings + +> +29 + +> +2 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +4 + +> +014AD25200000001 + +> +56.3871 + +> +66.297 + +> +10498660 4 18339065000962791353 +10670039 82 18260546727364082501 +11135926 11 17345768386525930782 +11477941 20 18340199799709640621 +12166972 35 17917156112437340368 +12403259 415 18131064956832715459 +12616971 3 14117520973334359994 +12788726 201 17749671900420903443 +13782708 43 18060137690924396790 +13914758 101 18261679186830633022 +14294032 229 18335702694753315869 +14347329 18 18335137549248777656 +14739800 52 17969771064037258264 +15163728 17 18188777136811300107 +15183329 4 17603304843811520878 +15238133 3 18115012044793071296 +15961568 22 18120925376787859433 +17780758 139 9367344821480522511 +17913733 40 14417854748332426896 +21033650 10 18408324371813710833 +21424621 283 17603875537696608268 +21756936 100 17458920278774349361 +22393880 68 18272645740515610427 +235170 7 17917419943851792909 +23557571 272 18412546522666944023 +249057 25 17604970598830515266 +2838139 119 18114188540326761188 +341906 21 18260817181776523265 +4098825 35 18341902839851556647 +46194498 28 17987797548104214628 +531348 171 18339645546664352367 +6608658 132 17967523589080910813 +7808743 9 18187366476362557757 + +> +533.78 +15.14 +3 +2.16 +14.04 +1.55 +1.21 +2.22 +-9.41 +-6.58 +-1.06 +1.64 +0.06 +1.07 + +> +1123.314 + +> +301.7 + +> +2 +5 +10 + +$$$$ +21680715 + -OEChem-09031415243D + + 54 57 0 1 0 0 0 0 0999 V2000 + -2.6278 -0.4384 -1.1107 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1465 2.2651 2.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6344 0.6952 -1.8817 O 0 5 0 0 0 0 0 0 0 0 0 0 + -7.0628 0.8994 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5758 1.2646 -1.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8253 -0.1600 2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5185 1.2578 -1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8057 1.5284 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6656 1.1621 0.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7664 0.3188 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0839 0.6349 0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7038 1.3951 -1.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7628 1.3705 -0.8549 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0236 -0.8471 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7893 0.4750 0.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7822 1.9836 0.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9835 2.0245 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8781 -1.9552 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3981 -1.3805 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9419 0.7133 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4392 0.8660 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4424 -0.0496 0.5027 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1451 -1.5074 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8794 0.2334 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3031 -2.2135 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7123 -2.1473 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3487 0.5195 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3673 1.2293 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3301 1.1142 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0284 -3.5594 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4374 -3.4932 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5955 -4.1991 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9418 1.9618 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1685 0.4991 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4459 2.9927 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3212 -2.8987 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7674 -2.1478 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2135 -1.7293 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8348 -2.3041 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7242 -0.6613 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1817 -1.6168 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6829 0.7758 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4024 0.1316 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8866 0.6335 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1442 -1.7274 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3593 -1.6216 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5789 -0.5473 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2722 0.9471 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6070 2.2242 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2899 0.6583 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1491 1.7633 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6277 -4.1088 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8758 -3.9908 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3804 -5.2465 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 20 1 0 0 0 0 + 4 20 2 0 0 0 0 + 5 21 2 0 0 0 0 + 6 24 2 0 0 0 0 + 7 29 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 44 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 51 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 26 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 45 1 0 0 0 0 + 26 31 2 0 0 0 0 + 26 46 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 28 50 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 52 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 53 1 0 0 0 0 + 32 54 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +21680715 + +> +1 + +> +1 +83 +60 +59 +42 +97 +23 +57 +49 +35 +41 +46 +82 +37 +12 +20 +90 +50 +65 +66 +40 +78 +21 +68 +44 +80 +75 +27 +16 +100 +93 +85 +22 +96 +95 +86 +5 +70 +18 +31 +34 +89 +19 +64 +39 +38 +6 +36 +47 +43 +71 +81 +17 +84 +56 +67 +69 +62 +32 +58 +55 +51 +92 +4 +33 +94 +30 +15 +9 +26 +45 +61 +76 +88 +14 +63 +79 +29 +7 +72 +24 +8 +10 +77 +54 +52 +74 +91 +13 +28 +98 +99 +53 +25 +2 +73 +3 +87 +48 +11 + +> +38 +1 -0.45 +10 -0.73 +11 -0.42 +12 -0.73 +13 0.44 +14 0.23 +15 0.19 +16 0.28 +17 0.58 +2 -0.57 +20 0.91 +21 0.57 +22 0.5 +23 -0.14 +24 0.69 +25 -0.15 +26 -0.15 +27 0.3 +28 0.3 +29 0.69 +3 -0.9 +30 -0.15 +31 -0.15 +32 -0.15 +4 -0.9 +42 0.37 +44 0.37 +45 0.15 +46 0.15 +5 -0.57 +51 0.37 +52 0.15 +53 0.15 +54 0.15 +6 -0.57 +7 -0.57 +8 -0.59 +9 -0.65 + +> +9.6 + +> +14 +1 10 donor +1 12 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 donor +3 14 18 19 hydrophobe +3 3 4 20 anion +5 11 12 27 28 29 rings +6 23 25 26 30 31 32 rings +7 1 8 13 14 15 16 17 rings + +> +32 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +014AD24B00000001 + +> +86.6961 + +> +71.103 + +> +10366900 7 18131060533433262177 +10675989 125 17393589300003478925 +10906281 52 18187937157483523409 +11135926 11 18409161087478038743 +11315181 36 18341895220801476865 +11578080 2 17972871467478189213 +11991303 11 18114747135284038542 +12633257 1 10881692277968787049 +13533116 47 18057880261114753267 +13631057 29 18272083937982861535 +14840074 17 17967817154211458348 +15131766 46 14564246024831317918 +15183329 4 14620800405516300364 +17980427 23 17603874420012990788 +18681886 176 18336259158446387760 +20511986 3 17604418708813876808 +22224240 67 18411411825902168521 +22956985 138 17829318091474608442 +23559900 14 17982159029038459827 +23569917 315 18409452462392420082 +4325135 7 18040151816405073572 +463206 1 18053936536376959775 +474229 33 18409165528252741418 +5265222 85 18337111296958266156 +5486654 2 18411981377378579344 +59755656 215 18131912658696391190 + +> +602.27 +15.84 +3.55 +1.55 +10.79 +4.48 +-0.11 +-10.26 +2.32 +-0.18 +-0.07 +0.18 +-0.32 +-0.7 + +> +1276.705 + +> +338.2 + +> +2 +5 +10 + +$$$$ +21680714 + -OEChem-09031415243D + + 39 41 0 1 0 0 0 0 0999 V2000 + 1.9444 0.1618 -1.9338 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7155 2.9199 1.4890 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9247 -1.1255 2.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0088 -0.4797 -0.8768 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.4465 0.2106 1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8437 -1.9943 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5706 -1.3441 0.7820 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.8338 -1.5536 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4769 -0.9901 0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5247 -1.1855 -0.7174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0239 -1.3950 -0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6134 1.2137 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2291 0.2415 0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7109 -1.8476 -0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3204 -1.3157 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6116 2.2197 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4286 1.9870 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7075 -0.0374 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7233 -1.3160 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8659 -0.5100 -0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9189 0.8949 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2239 -1.2014 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3777 2.0193 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5281 1.2434 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3206 3.1841 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6316 -2.1905 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0820 0.6320 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5898 -2.9379 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3927 1.7581 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1027 2.7846 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1054 2.9514 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9472 2.6364 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7704 2.6303 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6584 1.3271 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5228 -0.5908 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6860 -0.4505 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7328 1.9813 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1440 0.6078 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6051 4.1776 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 19 2 0 0 0 0 + 7 22 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 24 2 0 0 0 0 + 23 25 2 0 0 0 0 + 23 37 1 0 0 0 0 + 24 38 1 0 0 0 0 + 25 39 1 0 0 0 0 +M CHG 2 4 -1 7 -1 +M END +> +21680714 + +> +0.8 + +> +1 +119 +131 +120 +144 +105 +87 +42 +96 +127 +39 +139 +30 +95 +94 +133 +78 +129 +135 +113 +45 +86 +100 +33 +57 +51 +12 +97 +101 +88 +104 +143 +89 +46 +48 +21 +124 +92 +16 +98 +28 +83 +128 +123 +122 +24 +125 +54 +68 +115 +137 +27 +32 +134 +15 +25 +102 +140 +77 +138 +34 +47 +106 +4 +35 +109 +43 +29 +108 +121 +11 +67 +90 +52 +3 +112 +58 +73 +126 +65 +132 +142 +84 +116 +62 +60 +20 +64 +63 +66 +118 +44 +9 +37 +130 +75 +18 +19 +99 +53 +40 +10 +111 +56 +17 +41 +136 +49 +114 +38 +117 +7 +55 +82 +81 +8 +59 +22 +6 +107 +26 +50 +5 +93 +110 +61 +72 +31 +85 +36 +23 +79 +71 +91 +74 +2 +69 +70 +80 +14 +103 +141 +13 +76 + +> +27 +1 -0.45 +10 -0.65 +11 0.44 +12 0.23 +13 0.19 +14 0.28 +15 0.58 +18 0.91 +19 0.57 +2 -0.08 +20 0.14 +21 -0.18 +22 0.91 +23 -0.15 +24 -0.11 +25 -0.11 +3 -0.57 +35 0.37 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +5 -0.9 +6 -0.57 +7 -0.9 +8 -0.9 +9 -0.59 + +> +6.8 + +> +13 +1 10 donor +1 20 anion +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 12 16 17 hydrophobe +3 4 5 18 anion +3 7 8 22 anion +5 2 21 23 24 25 rings +7 1 9 11 12 13 14 15 rings + +> +25 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +014AD24A00000001 + +> +59.2648 + +> +66.361 + +> +10498660 4 18271521983992718361 +10646746 165 18343304738904781124 +10670039 82 18338532910191286308 +11640471 11 18189618250527303673 +12107698 1 18342170102649414589 +12166972 35 17677048074551800127 +12403260 363 18408879667892765180 +12422481 6 18047733924837798210 +12507557 5 18186794798919046157 +12633257 1 18114177489254790316 +12788726 201 18270130118473655577 +12916748 109 18413109489452230642 +13140716 1 18122911099098063819 +13224815 77 18187656803266566525 +13965767 371 17754176379746091309 +14251751 93 18413107247183786061 +14251764 38 18340205301694991928 +14466204 15 18409440367937626592 +14787075 74 17826235378760824283 +1601671 61 18334580093138192084 +17349148 13 18261671557813505807 +192875 21 18336822103851315813 +20715895 44 17973431110718437421 +21033648 29 17774425140828844490 +21864079 5 18336552612181319049 +22182937 141 18269846311435075017 +22749437 52 18410576149979005533 +23227448 37 18339361847643337277 +23557571 272 17989485225591218543 +23558518 356 18262245417575040507 +23559900 14 17699566940357169574 +350125 39 18411141346384821897 +392239 28 18042140880822437427 +469060 322 18338535100698018617 +474 4 18187087221661970601 +5104073 3 18338796693833603938 +5281201 14 18059586762663097182 +5895379 119 18271818886792909292 +6328613 192 17968385636900382548 +9981440 41 18410289186166161235 + +> +477.01 +10.06 +3.01 +1.53 +2.66 +1.76 +0.12 +1.05 +-0.42 +-3.05 +0.17 +0.27 +0.02 +-0.98 + +> +994.919 + +> +272.6 + +> +2 +5 +10 + +$$$$ +21680710 + -OEChem-09031415243D + + 62 65 0 1 0 0 0 0 0999 V2000 + -3.4029 -0.4897 -1.2118 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0568 2.2734 2.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8242 0.2047 -0.2685 O 0 5 0 0 0 0 0 0 0 0 0 0 + -6.9690 2.1926 0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1360 1.0845 -1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7786 -0.4532 2.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6956 0.8003 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0180 1.9591 -1.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5919 1.4692 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5103 1.0398 0.6607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9056 0.0574 0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2314 0.3009 0.7413 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9114 0.7315 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4920 1.3199 -0.9538 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.2375 -0.6580 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5385 0.3837 0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5654 1.9120 0.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8249 1.9962 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5402 -2.0786 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9416 -0.3939 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9082 0.9824 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3730 0.6999 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5379 -0.2523 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1991 -1.6981 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9536 -0.0681 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7280 -2.3438 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8215 -2.3502 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3343 0.3315 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6158 -0.1319 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4910 0.7468 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8936 1.2114 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0411 -3.6785 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5082 -3.6850 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3072 1.0026 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4230 -4.3491 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9015 -0.0696 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6300 1.9229 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3919 -0.0459 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1714 2.9041 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2606 -2.8246 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6085 -2.2088 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0017 -2.3195 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9933 -0.6955 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8939 0.6610 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4821 -0.9782 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6146 0.6591 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4289 -0.0606 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0976 0.3637 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2160 -1.8311 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5376 -1.8558 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4277 1.3669 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1180 -0.2974 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4362 -0.0948 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5248 -1.1567 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7672 -4.1951 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9862 -4.2063 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8708 1.0969 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3737 1.9658 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6680 -5.3879 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9463 0.1611 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3530 -0.1488 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8679 -1.0495 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 18 2 0 0 0 0 + 3 21 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 22 2 0 0 0 0 + 6 25 2 0 0 0 0 + 7 30 2 0 0 0 0 + 8 31 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 46 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 48 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 27 1 0 0 0 0 + 26 32 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 33 2 0 0 0 0 + 27 50 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 29 54 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 35 2 0 0 0 0 + 32 55 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 56 1 0 0 0 0 + 34 36 1 0 0 0 0 + 34 57 1 0 0 0 0 + 34 58 1 0 0 0 0 + 35 59 1 0 0 0 0 + 36 60 1 0 0 0 0 + 36 61 1 0 0 0 0 + 36 62 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +21680710 + +> +1 + +> +1 +33 +93 +111 +106 +86 +25 +136 +124 +60 +41 +40 +31 +34 +102 +105 +42 +76 +171 +83 +115 +162 +52 +118 +7 +9 +164 +107 +21 +27 +139 +24 +135 +89 +155 +145 +80 +125 +133 +163 +45 +79 +94 +32 +36 +152 +46 +5 +77 +101 +96 +58 +19 +12 +99 +23 +149 +82 +49 +153 +63 +85 +22 +74 +81 +126 +146 +87 +88 +14 +20 +158 +67 +59 +112 +109 +121 +154 +39 +8 +100 +108 +151 +90 +168 +127 +64 +15 +131 +166 +142 +2 +48 +141 +165 +169 +29 +71 +138 +140 +98 +68 +116 +47 +95 +55 +129 +170 +65 +120 +17 +103 +18 +150 +69 +156 +54 +157 +113 +50 +56 +92 +130 +30 +26 +110 +137 +44 +11 +57 +123 +122 +28 +51 +91 +16 +10 +134 +84 +62 +35 +13 +144 +148 +128 +119 +43 +53 +97 +70 +167 +4 +66 +72 +6 +3 +37 +73 +161 +114 +147 +159 +61 +117 +143 +78 +132 +104 +160 +38 +75 + +> +40 +1 -0.45 +10 -0.65 +11 -0.73 +12 -0.42 +13 -0.66 +14 0.44 +15 0.23 +16 0.19 +17 0.28 +18 0.58 +2 -0.57 +21 0.91 +22 0.57 +23 0.5 +24 -0.14 +25 0.69 +26 -0.15 +27 -0.15 +28 0.3 +29 0.3 +3 -0.9 +30 0.63 +31 0.63 +32 -0.15 +33 -0.15 +34 0.3 +35 -0.15 +4 -0.9 +46 0.37 +48 0.37 +49 0.15 +5 -0.57 +50 0.15 +55 0.15 +56 0.15 +59 0.15 +6 -0.57 +7 -0.57 +8 -0.57 +9 -0.59 + +> +10.6 + +> +15 +1 10 donor +1 11 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 15 19 20 hydrophobe +3 3 4 21 anion +4 9 14 17 18 rings +6 12 13 28 29 30 31 rings +6 24 26 27 32 33 35 rings +7 1 9 14 15 16 17 18 rings + +> +36 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +014AD24600000001 + +> +95.2095 + +> +79.923 + +> +10 15 14851606596690574992 +10369192 42 18334009476014214885 +10670039 82 18343298171504257133 +10674148 151 16487257655832211179 +10906281 52 18334019372088278491 +11135926 11 18337100190895265767 +11991303 11 18186798127493125618 +12516196 113 9007054669130946008 +13631057 29 18272643576775031967 +13692115 46 18126020479401082422 +13782708 43 14332544805027045229 +13911987 19 18187634804686747965 +14190465 44 18264200499857957280 +14294032 229 18335134255019495620 +1454969 45 18333446543325090605 +14840074 17 17967811656563538237 +14856354 85 18411978100877741191 +15131766 46 14203118023262909374 +15183329 4 18334294275875672430 +15297060 5 18341896303027461427 +15357212 105 17910683059984161009 +15538507 32 18339080509705354880 +1577012 14 18261106357798355200 +16090146 7 18339941367464055176 +16992610 120 18335149691854033558 +18681886 176 18337383941434834681 +21365058 27 18342458136363524447 +21781055 127 18200594684103541274 +249057 3 18333733546658044972 +4258327 124 17895204354478569388 +5265222 85 18268147732851068424 +5486654 2 18411979170050141521 +59755656 520 18409161126064523350 +6009941 240 14189585156416804383 +6691757 9 18411708707607078330 +6703917 75 18342747329496055826 +9896288 288 18202850955210516747 + +> +678.72 +22.06 +3.42 +1.69 +21.23 +4.49 +-0.1 +-12.56 +5.73 +-2.79 +-0.29 +0.64 +-0.22 +-1.92 + +> +1436.454 + +> +381.1 + +> +2 +5 +10 + +$$$$ +21680704 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + 2.4959 1.0201 -1.6097 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6643 -1.5385 1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4753 -0.3868 -1.3572 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.2465 -0.6131 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3271 -1.5268 0.9602 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3049 0.2636 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0291 -0.9667 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0480 -0.3291 -0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3772 -0.7784 -1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4858 1.3754 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0083 0.0112 0.4411 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0754 -1.2591 -0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9022 -1.3461 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5917 2.3786 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5340 2.0224 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3784 -0.3668 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1722 -0.5454 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1975 0.5748 0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6090 1.8961 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5262 0.1421 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7153 -0.8187 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5786 0.9798 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9565 -0.9415 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8200 0.8567 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0088 -0.1040 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7774 -1.4273 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0397 0.0100 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7531 -2.2463 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1705 3.3596 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2578 2.5294 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2069 2.0760 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1134 2.9623 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6969 1.3717 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0712 2.2577 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0347 0.5013 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4886 0.6786 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7941 2.2409 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3802 2.6738 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2195 1.8088 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9075 -1.4843 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4369 1.7303 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1042 -1.6909 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6394 1.5090 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9754 -0.2000 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 17 2 0 0 0 0 + 6 18 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 41 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 44 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +21680704 + +> +0.8 + +> +1 +111 +114 +48 +55 +116 +58 +69 +15 +107 +23 +112 +95 +121 +110 +42 +33 +109 +128 +64 +9 +131 +29 +119 +83 +123 +84 +88 +92 +18 +124 +63 +5 +37 +12 +115 +94 +108 +127 +135 +86 +3 +117 +56 +74 +41 +45 +133 +22 +13 +34 +78 +66 +51 +35 +36 +57 +136 +24 +49 +2 +25 +89 +76 +98 +129 +16 +102 +68 +6 +44 +113 +81 +100 +90 +20 +59 +97 +82 +134 +19 +14 +38 +93 +7 +118 +52 +132 +72 +80 +62 +125 +75 +91 +4 +101 +39 +122 +11 +30 +104 +77 +85 +106 +46 +65 +61 +99 +105 +70 +28 +27 +53 +21 +87 +126 +50 +130 +40 +60 +47 +43 +31 +71 +8 +79 +73 +103 +17 +67 +96 +120 +54 +32 +10 +26 + +> +28 +1 -0.45 +10 0.23 +11 0.19 +12 0.28 +13 0.58 +16 0.91 +17 0.57 +18 0.34 +2 -0.57 +20 0.08 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.9 +35 0.37 +4 -0.9 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +5 -0.57 +6 -0.36 +7 -0.59 +8 -0.65 +9 0.44 + +> +6.8 + +> +10 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 donor +3 10 14 15 hydrophobe +3 3 4 16 anion +6 20 21 22 23 24 25 rings +7 1 7 9 10 11 12 13 rings + +> +25 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +014AD24000000001 + +> +76.1163 + +> +50.809 + +> +10366900 7 18187090537550874736 +10595046 47 18273495676521526109 +11089746 13 18408322189870259451 +11796584 16 12685101371243249768 +12011746 2 18040720259916636710 +12107698 1 18412825759533358516 +12166972 35 18260550026057669724 +12236239 1 18413106178100803151 +12516196 113 17132393917708169705 +13533116 47 17894905179245540322 +13685833 64 10375874073596859509 +14123256 10 18060135440809328583 +14251764 18 18409448094810482700 +14528608 73 18201438112358699005 +15183329 4 18131638884765002941 +17844677 252 13614521862096828555 +1813 80 12031794677622317579 +18681886 176 17846491556239078523 +20028762 73 18131913754351285270 +20511986 3 18337659893726674301 +21033648 29 17168130256917725733 +21054139 6 18060411439497528807 +21623969 137 12967130527557488045 +221357 26 18343305842817202420 +23402539 116 18413669110837373399 +23559900 14 18040439905631108339 +29717793 49 18060424611871457908 +3004659 81 18413106160472696817 +335352 9 18408889538592917662 +34797466 226 16558754555138765489 +351380 180 18342178864619990728 +4073 2 18261958552408955771 +4325135 7 18202843245416874125 +4340502 62 17458065967399350739 +46194498 28 14045738231723651920 +465052 167 10519988179668244669 +5283173 99 18262228912342958053 +54039377 194 9582979955715985092 +59755656 215 18409736123322153734 +59755656 520 17967529090903063043 +7226269 152 14345790535796855855 +7495541 125 16415757539558526882 + +> +479.03 +17.06 +1.84 +1.3 +18.14 +0.75 +0.1 +1.31 +2.66 +-1.33 +-0.2 +-0.46 +-0.2 +-1.01 + +> +1003.776 + +> +272.2 + +> +2 +5 +10 + +$$$$ +15558439 + -OEChem-09031415243D + + 40 42 0 1 0 0 0 0 0999 V2000 + 1.7535 -0.4942 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7522 1.5964 0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4476 1.0061 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9899 -1.8473 -0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0021 2.4617 -1.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2038 -3.1713 0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4667 -0.2180 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5026 1.4814 2.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3603 -1.0329 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1754 0.4127 -0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0959 -0.9014 0.0175 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0665 1.3751 -0.3342 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6733 -1.4651 -0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7046 0.6811 -0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5422 -2.7142 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5365 1.1493 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2120 0.7519 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1622 1.0934 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5280 0.2924 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1401 0.2413 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4746 0.6363 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2808 -0.1350 -1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5370 -0.5680 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2065 -0.6317 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1364 0.2330 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4223 -0.7337 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2941 1.8066 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3755 -1.7297 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4151 0.4176 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1987 -3.5177 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7692 -2.5000 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1288 0.3657 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7037 -2.0080 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8024 2.0986 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6295 -2.4467 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7288 0.8159 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9774 0.5854 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8078 -0.0968 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0927 1.3726 3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1051 -0.8888 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 24 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 19 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 40 1 0 0 0 0 +M END +> +15558439 + +> +0.8 + +> +2 +14 +4 +57 +78 +70 +58 +38 +81 +45 +63 +52 +22 +27 +72 +49 +43 +48 +36 +74 +26 +46 +51 +40 +69 +53 +66 +44 +21 +77 +19 +64 +25 +80 +10 +50 +13 +76 +16 +79 +5 +68 +54 +41 +83 +20 +65 +56 +1 +12 +6 +32 +42 +24 +17 +29 +37 +11 +23 +39 +82 +59 +15 +73 +8 +33 +7 +55 +9 +3 +61 +67 +75 +34 +30 +47 +31 +60 +62 +35 +18 +71 +28 + +> +33 +1 -0.56 +10 0.28 +11 0.28 +12 0.28 +13 0.28 +14 0.56 +15 0.28 +16 0.08 +17 -0.15 +18 0.08 +19 0.03 +2 -0.36 +20 0.08 +21 -0.15 +22 -0.18 +23 -0.14 +24 0.71 +3 -0.68 +32 0.4 +33 0.4 +34 0.4 +35 0.4 +36 0.15 +37 0.15 +38 0.15 +39 0.45 +4 -0.68 +40 0.15 +5 -0.68 +6 -0.68 +7 -0.23 +8 -0.53 +9 -0.57 + +> +4.2 + +> +15 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 8 donor +1 9 acceptor +6 1 10 11 12 13 14 rings +6 16 17 18 19 20 21 rings +6 7 19 20 22 23 24 rings + +> +24 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00ED672700000002 + +> +80.8976 + +> +76.214 + +> +10366900 7 17386014927307241374 +11796584 16 18130788980142254591 +12236239 1 18131075921805360385 +12553582 1 17346306107888297557 +12596602 18 17847062189909974576 +12788726 201 17775576316713130513 +13009979 54 17843398475881346666 +13836976 161 18186805815995411876 +13911987 19 17969805131722923748 +14251757 17 17530959142866054931 +14659021 117 15953547796417899003 +14787075 74 18060412556499943792 +15183329 4 18336537223999482013 +15375462 189 18131345311007551913 +15537594 2 18272928354049253039 +17134984 74 18262225742425043115 +17138139 8 17984405593266315343 +1813 80 18130798862197838581 +18222031 100 16271633564575812349 +200 152 18412826880271766505 +20028762 73 18342737369742223190 +20511986 3 18201714012272934257 +20645477 70 18113616781236893396 +20715895 44 7996601302116335655 +21285901 2 17313095333058661295 +2297311 6 16128389180824009536 +235170 7 17603575314543988559 +23557571 272 15410627968436209649 +23559900 14 15936128547895170168 +23596394 208 17749384841194922630 +23598288 3 17844529894625816833 +238 59 17968095296362008378 +2838139 119 9366801633083625979 +2871803 45 18334295344821583518 +3004659 81 18412822469477399751 +33382 64 18335704975090669939 +351380 3 17989202655550984439 +4098825 35 18187922847080014605 +4340502 62 18339071717990786432 +4409770 3 15677701911240180841 +46194498 28 17530965829966637853 +59682541 52 18117533216507857311 +602551 16 16200426983530877062 +7970288 3 17489579078489658479 +8863177 126 17699563951539836695 + +> +441.08 +11.61 +2.27 +1.66 +4.26 +1.27 +0.48 +3.63 +-4.08 +-2.85 +0.48 +1.35 +-0.48 +-1.45 + +> +950.867 + +> +239.3 + +> +2 +5 +10 + +$$$$ +9894797 + -OEChem-09031415243D + + 45 48 0 0 0 0 0 0 0999 V2000 + -4.7481 -0.5562 0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7475 -0.5564 -0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7770 -3.2700 0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7762 -3.2701 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2569 -2.0875 2.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2562 -2.0874 -2.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0004 -1.4382 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2252 -0.6114 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2337 -0.6053 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1744 0.4969 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1738 0.4967 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4173 -0.9688 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4166 -0.9688 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3491 1.2535 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3485 1.2534 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5726 -0.2249 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5719 -0.2251 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5401 0.8794 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5395 0.8792 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0167 0.8708 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 0.8708 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2980 2.3619 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2976 2.3617 2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0492 1.9748 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0498 1.9747 2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4665 -2.1209 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4657 -2.1210 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1060 2.7190 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1056 2.7188 2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0962 -2.1007 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1000 -2.1015 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4479 1.4568 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4514 1.4511 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9148 0.2832 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9158 0.2837 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1891 2.9571 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1888 2.9567 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9667 2.2326 -3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9672 2.2327 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0821 3.5731 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0818 3.5728 3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4369 0.0738 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6347 -1.3390 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8076 -4.0402 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8072 -4.0402 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 42 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 43 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 44 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 45 1 0 0 0 0 + 5 26 2 0 0 0 0 + 6 27 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 20 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 21 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 22 2 0 0 0 0 + 15 19 1 0 0 0 0 + 15 23 2 0 0 0 0 + 16 18 2 0 0 0 0 + 17 19 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 35 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 28 2 0 0 0 0 + 24 38 1 0 0 0 0 + 25 29 2 0 0 0 0 + 25 39 1 0 0 0 0 + 28 40 1 0 0 0 0 + 29 41 1 0 0 0 0 +M END +> +9894797 + +> +0.8 + +> +1 +6 +5 +2 +3 +4 + +> +39 +1 -0.53 +12 0.09 +13 0.09 +16 0.08 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.53 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.63 +27 0.63 +28 -0.15 +29 -0.15 +3 -0.65 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.65 +40 0.15 +41 0.15 +42 0.45 +43 0.45 +44 0.5 +45 0.5 +5 -0.57 +6 -0.57 +7 0.29 +8 -0.14 +9 -0.14 + +> +4 + +> +12 +1 1 donor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +3 3 5 26 anion +3 4 6 27 anion +6 10 14 20 22 24 28 rings +6 11 15 21 23 25 29 rings +6 8 10 12 14 16 18 rings +6 9 11 13 15 17 19 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +27 + +> +0096FB8D00000001 + +> +132.3706 + +> +61.065 + +> +10165383 225 18054786453868454776 +10366900 7 18341040891422935679 +10369192 42 17693931209052562416 +11421498 54 16176021308871508787 +11578080 2 18338536182323362340 +11582403 64 16537274447969346525 +12553582 1 17385996343068238723 +12788726 201 17167580479613397397 +13140716 1 17678191575429715487 +13583140 156 17774445022375050731 +13782708 43 18410854360617372007 +13911987 19 18131348644588099644 +14022347 108 17530688706124158651 +14955137 171 14158868525362871360 +15219462 58 17843145635625249622 +16752209 62 13613942453491131917 +18219364 16 17914596487695601104 +21033648 29 18337379505630332569 +22149856 69 16164928972263715949 +23419403 2 18270390590711746132 +23557571 272 18113341886203010054 +238 59 17411852441090124052 +25222932 49 14719607265969373811 +35225 105 16955579214539984365 +3524813 1 18410570686627325194 +484985 159 17335358034018988255 +513202 73 16483338846241250478 +57527293 21 17971737016180300568 +57527295 17 17841971335204447317 +57527358 35 15672485471563687244 +57527573 199 16898429757109194064 +5845 1 12593438389359349316 +6287921 2 17905045103120829508 +81228 2 18041267842640752695 + +> +561.59 +6.28 +3.37 +3.03 +0 +0.86 +0 +1.8 +0 +0 +0 +0 +-2.11 +3.81 + +> +1278.874 + +> +291.7 + +> +2 +5 +10 + +$$$$ +9828429 + -OEChem-09031415243D + + 80 85 0 1 0 0 0 0 0999 V2000 + 3.9173 -1.4473 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6879 0.0290 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6812 -1.6819 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1848 0.2702 -1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7593 -1.5247 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9598 -2.4581 -1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4739 -1.8626 1.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1186 0.8588 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1423 -0.3277 -0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8916 0.9999 0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7353 -0.4178 0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8498 0.8315 0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5753 0.7358 0.8791 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0329 1.0063 -0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9564 2.2128 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6160 2.1149 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1473 -0.4035 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9939 -1.7004 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4030 0.3448 -2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2079 -0.6179 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4306 1.0921 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3482 -1.8372 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4580 1.9072 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5001 0.8499 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2974 0.2918 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9492 1.6736 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4612 -0.7453 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4041 0.3989 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.3587 1.0504 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5002 -1.0157 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5042 0.4627 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4555 -0.6397 -0.6486 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.7080 -0.9842 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4009 -1.6397 0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.5174 -0.9171 0.7703 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.1835 1.0255 -0.7861 C 0 0 2 0 0 0 0 0 0 0 0 0 + -8.2184 0.1007 -0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.8209 1.9641 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8968 -0.4994 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6731 0.8753 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2968 2.0390 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7527 2.3270 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4599 3.1400 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7821 2.1666 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0272 2.9993 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2682 0.0725 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1761 -1.4395 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6013 -2.5840 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8281 -1.7013 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0687 -0.2950 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0871 1.1316 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1081 0.2723 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9722 2.0320 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6209 1.0576 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1879 -1.9820 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8452 -2.7460 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2846 2.0462 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1797 2.8522 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8590 -1.4859 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2150 0.1459 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2023 1.8554 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4709 0.6443 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1849 1.6265 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5232 2.5254 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8268 -1.7387 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4600 0.6141 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2193 2.1132 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8316 -1.7309 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3077 1.0268 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8061 -1.2063 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8622 -2.3030 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1041 -0.4138 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6968 1.6501 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8159 -0.4258 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3093 -1.8782 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3277 1.3971 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5420 2.6426 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0510 2.5676 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1757 -1.3648 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6759 1.3871 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 59 1 0 0 0 0 + 2 28 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 33 2 0 0 0 0 + 6 34 1 0 0 0 0 + 6 75 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 79 1 0 0 0 0 + 8 37 1 0 0 0 0 + 8 80 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 48 1 0 0 0 0 + 18 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 24 60 1 0 0 0 0 + 24 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 30 2 0 0 0 0 + 26 28 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 65 1 0 0 0 0 + 28 66 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 67 1 0 0 0 0 + 30 68 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 69 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 70 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 71 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 72 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 38 1 0 0 0 0 + 36 73 1 0 0 0 0 + 37 74 1 0 0 0 0 + 38 76 1 0 0 0 0 + 38 77 1 0 0 0 0 + 38 78 1 0 0 0 0 +M END +> +9828429 + +> +1 + +> +1 +26 +77 +58 +80 +68 +62 +60 +50 +72 +67 +74 +45 +5 +71 +38 +30 +56 +85 +12 +88 +15 +7 +84 +49 +66 +78 +33 +39 +53 +16 +14 +81 +86 +42 +63 +79 +54 +73 +76 +55 +11 +46 +83 +35 +61 +59 +3 +64 +32 +69 +29 +51 +87 +41 +22 +75 +28 +70 +57 +9 +44 +48 +24 +23 +34 +8 +19 +18 +31 +65 +2 +43 +10 +17 +27 +52 +40 +91 +37 +90 +21 +20 +82 +89 +25 +4 +47 +13 +6 +36 + +> +33 +1 -0.68 +13 0.14 +14 0.14 +2 -0.56 +20 -0.28 +22 0.14 +25 -0.14 +27 -0.29 +28 0.42 +29 -0.15 +3 -0.23 +30 -0.07 +31 -0.14 +32 0.56 +33 0.71 +34 0.28 +35 0.28 +36 0.28 +37 0.28 +4 -0.56 +5 -0.57 +59 0.4 +6 -0.68 +65 0.15 +67 0.15 +68 0.15 +69 0.15 +7 -0.68 +75 0.4 +79 0.4 +8 -0.68 +80 0.4 +9 0.28 + +> +6.2 + +> +17 +1 1 acceptor +1 1 donor +1 2 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +5 9 10 14 17 19 rings +6 11 12 13 18 20 22 rings +6 13 20 23 26 27 28 rings +6 3 25 29 30 31 33 rings +6 4 32 34 35 36 37 rings +6 9 10 11 12 15 16 rings + +> +38 + +> +10 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0095F84D00000001 + +> +132.0136 + +> +86.533 + +> +10 15 9727633899412943613 +10100884 174 11598846590199350253 +10299344 5 14692573225868483037 +106641 1 12247673877367733132 +10883706 142 16443068288318498569 +11135926 11 18202001011115735903 +11408170 108 17489032544766360158 +11828532 37 18262809587082304754 +12013929 94 10591747810455631637 +12082328 90 17821728343349157255 +12202916 173 18273496771580574614 +12643181 29 17847057805466160647 +12741549 16 17203324495359184440 +13008946 282 16056306349927367808 +13811026 1 18341615901792418542 +13914758 101 17603585214438070780 +14118638 360 17203336558998781262 +14294032 229 17751072518804416101 +15131766 46 16301507424662385548 +15183329 4 18342174467180251405 +15439362 3 17899422175710090892 +15461852 350 17675927594608731013 +15510794 2 18272369798263859623 +1577012 14 16515675624969089869 +15840311 113 17822013142957746004 +18603816 31 16486680460052414509 +18608769 82 18410856585863306575 +19841028 212 18041837299713130794 +20105231 36 18261398906050516659 +21130935 74 17702673138552721958 +21267235 1 18412829096400966976 +21781051 124 18114752632467423739 +21792961 116 18410291407497091833 +22149856 69 15984840203034887722 +22224240 67 12031790266633037948 +23559900 14 18268988855199841688 +23569917 315 18410864235623177602 +24893992 56 18113339738745833243 +249057 3 17846215587547539542 +3092352 35 16660364784079342219 +335352 9 18408046217558856604 +335507 130 16988847185681190809 +3633792 109 18187927244867757298 +4093350 32 14490462072055626488 +4169191 19 11530752709449858455 +4353968 344 18337670798622518372 +439807 62 18344148081244711120 +45266715 3 18113903711382142834 +474113 269 18115020798374406650 +484989 97 18338240487052709555 +5219985 9 16415479350421773929 +5283156 175 18413392021027455646 +58083652 198 16559027220921021905 +58902169 19 17458912638180822839 +6081469 158 18335700521235840860 +6086070 43 14779560014220949988 +6126387 218 16128658522992577249 +6691757 9 13767935602908427793 +9663363 56 16702299040243591041 +9962374 69 16988550347232111109 + +> +735.07 +29.91 +2.1 +1.43 +12.96 +0.08 +-0.14 +6.96 +-3.79 +1.03 +0.05 +0.4 +-0.3 +1.05 + +> +1588.071 + +> +398.1 + +> +2 +5 +10 + +$$$$ +9777579 + -OEChem-09031415243D + + 46 48 0 1 0 0 0 0 0999 V2000 + 0.9119 -0.8170 -1.9273 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6042 3.4099 0.5624 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0493 -0.9888 2.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4457 0.1426 -1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3939 1.5245 2.2923 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.7445 -0.2849 2.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9511 -1.6313 1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3904 -2.5047 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8949 1.9342 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3601 -0.9765 0.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5597 -1.3389 -0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6540 -1.1278 -0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9589 1.6334 -0.7381 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7142 3.8593 -0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9688 -1.8238 -0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3681 -2.0208 0.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3271 -1.2731 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4677 -0.1921 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1428 0.0797 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6806 -0.3741 -1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3958 0.9201 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9151 0.4119 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7224 -1.2201 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8134 -0.4797 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9506 0.9764 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6570 0.7724 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1162 1.7713 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6703 -0.1695 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8732 2.9202 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3491 -3.1328 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5742 -2.7348 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5797 -3.0718 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8312 0.4294 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2777 -1.2341 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5501 -0.9330 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2082 1.7876 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6990 1.3001 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2684 1.4917 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8058 -1.0219 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6283 0.3477 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3442 -0.5042 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4766 3.6128 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6125 4.8443 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1493 -4.2075 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2696 -2.7513 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3593 -2.9668 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 23 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 26 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 24 2 0 0 0 0 + 13 25 1 0 0 0 0 + 13 29 2 0 0 0 0 + 14 29 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 27 38 1 0 0 0 0 + 28 39 1 0 0 0 0 + 28 40 1 0 0 0 0 + 28 41 1 0 0 0 0 + 30 44 1 0 0 0 0 + 30 45 1 0 0 0 0 + 30 46 1 0 0 0 0 +M CHG 1 5 -1 +M END +> +9777579 + +> +1 + +> +1 +31 +27 +48 +36 +39 +3 +9 +19 +32 +24 +46 +50 +29 +45 +44 +16 +43 +21 +8 +25 +18 +40 +33 +22 +49 +38 +14 +42 +23 +41 +20 +11 +26 +17 +35 +5 +7 +2 +47 +10 +13 +30 +15 +12 +28 +34 +37 +4 +6 + +> +34 +1 -0.45 +10 -0.39 +11 -0.65 +12 -0.51 +13 -0.57 +14 -0.88 +15 0.44 +16 0.28 +17 0.58 +18 -0.14 +19 -0.28 +2 -0.08 +20 0.37 +21 0.42 +22 1.05 +23 0.63 +24 0.54 +25 0.14 +26 0.66 +27 -0.11 +28 0.06 +29 0.46 +3 -0.57 +30 0.28 +35 0.37 +38 0.15 +4 -0.43 +42 0.4 +43 0.4 +5 -0.9 +6 -0.9 +7 -0.57 +8 -0.22 +9 -0.57 + +> +9.6 + +> +13 +1 11 donor +1 12 acceptor +1 14 donor +1 3 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 acceptor +3 13 14 29 cation +3 5 6 22 anion +4 10 15 16 17 rings +5 2 13 25 27 29 rings +6 1 10 15 18 19 20 rings + +> +30 + +> +2 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +4 + +> +009531AB00000001 + +> +58.9731 + +> +66.29 + +> +10498660 4 18200583706119782729 +10670039 82 18409166627553489716 +10906281 52 16227199040481702462 +11007060 377 14925365242400645790 +11135926 11 16844747347602433678 +12788726 201 18335410301927813715 +13690498 29 17988641951860424927 +13782708 43 17560520719807166366 +13965767 371 17095808707064033847 +14294032 229 18411985742014742569 +14347329 18 18411419479908716144 +15183329 4 18408328783357260942 +15238133 3 18335689530345894128 +15961568 22 17981591973318265441 +17780758 139 8214145136078865135 +17913733 40 15357697509473047864 +21033650 10 18411704287695490115 +21424621 283 17968666020902690952 +21756936 100 17895486876862687467 +22393880 68 18060415815620491559 +235170 7 17489580186785775031 +23557571 272 18272373096577300927 +249057 25 17968916657101515882 +2838139 119 18334583472882107524 +341906 21 18410001126988170025 +392239 28 14562541699207074180 +397830 11 9078823023651071398 +46194498 28 17631730611622364516 +6608658 132 18260257577665760613 +7808743 9 18334860485092541101 +7970288 3 11167356411088266821 + +> +559.09 +16.19 +3.44 +2.21 +15.99 +1.68 +1.14 +7.71 +-9.93 +-8.41 +-0.99 +2 +-0.35 +-0.18 + +> +1157.951 + +> +321.6 + +> +2 +5 +10 + +$$$$ +9553856 + -OEChem-09031415243D + + 39 41 0 1 0 0 0 0 0999 V2000 + 2.3771 -2.6731 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2903 2.9811 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7681 -4.0585 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4354 0.6421 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6951 1.8157 -0.0985 O 0 5 0 0 0 0 0 0 0 0 0 0 + -5.0510 2.5210 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6992 0.6278 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4625 -1.7532 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7902 -1.6606 -0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5076 1.7070 0.3259 N 0 3 0 0 0 0 0 0 0 0 0 0 + 3.5239 -0.8229 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5627 -1.2412 0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6095 1.0241 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2092 1.1147 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1718 -0.6561 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7870 2.5398 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3949 2.6283 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1463 -2.9373 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4601 -0.6760 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8381 -0.4082 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6539 -1.0514 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8777 -0.3419 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6936 0.6788 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9623 -1.0379 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1365 -1.1692 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4816 -1.3431 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5878 0.5430 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2042 0.7143 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5108 0.9280 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1667 0.6350 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7725 -0.4360 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1219 0.2354 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5115 2.8306 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8454 3.0575 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4398 3.1491 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8312 2.9855 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0797 0.0264 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4230 -1.9191 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7784 -0.5538 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 20 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 19 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 39 1 0 0 0 0 +M CHG 2 5 -1 10 1 +M END +> +9553856 + +> +0.8 + +> +1 +26 +37 +36 +46 +15 +19 +16 +23 +49 +6 +35 +22 +42 +38 +11 +21 +3 +45 +34 +47 +14 +10 +30 +2 +33 +9 +13 +27 +31 +18 +29 +20 +17 +25 +43 +40 +8 +48 +7 +41 +32 +28 +39 +5 +24 +12 +44 +4 + +> +26 +1 -0.43 +10 0.96 +11 0.27 +12 0.28 +13 0.27 +14 0.27 +15 0.3 +16 0.28 +17 0.28 +18 0.78 +19 0.47 +2 -0.56 +20 0.05 +21 -0.15 +22 -0.15 +23 0.22 +3 -0.57 +37 0.06 +38 0.15 +39 0.15 +4 -0.28 +5 -0.52 +6 -0.52 +7 -0.81 +8 -0.3 +9 -0.51 + +> +7 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 7 cation +1 9 acceptor +5 1 8 12 15 18 rings +5 4 20 21 22 23 rings +6 2 7 13 14 16 17 rings + +> +23 + +> +0 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0091C7C000000001 + +> +49.5317 + +> +55.918 + +> +10378564 45 17988652878568098372 +10937287 8 18338233877203685014 +12390115 104 18266189489841863802 +12633257 1 15864352505684402326 +13103583 49 11026060340349209654 +13878862 14 18044915919010818613 +13955234 65 18115867408298531106 +1420 369 9367356933161592396 +14251764 75 18335145344524774948 +14347332 77 9079110056272946163 +14429114 114 18341608235181655297 +14528608 73 18413666924503795471 +14774955 27 18334007302697511127 +14790565 3 18411982472606146657 +14840074 17 17749393705907715252 +14848178 5 8790888449700777641 +14848178 96 18409164437362787592 +14849402 71 18260828151576808002 +15142526 21 18260546744691813899 +15188451 53 11891330989274265777 +15342168 16 18408321077568805535 +1768 23 17487356858621993585 +17810953 82 18335137592388101156 +193927 3 11311788309956765462 +19427546 62 18336264557410410195 +19784866 34 18410571816298715154 +20567600 9 18339651048807095452 +21033648 144 18113609110288542983 +21774942 28 17847064359670942672 +23559900 14 18198617735831799307 +245318 6 17823713042640377700 +270888 7 18336827601863336644 +2748736 6 18263917899119942460 +2838139 119 18200307861745080436 +312425 54 12468620725583668397 +3472631 163 18272370862962029861 +34797466 226 15553865776977931339 +38570 142 18339095825362566462 +394222 165 18261382352376217690 +44062 13 10951507980524793803 +474 4 18333167271366084842 +5104073 3 18113333115748254531 +543368 44 18341610451911592413 +59682541 52 17489321776147610484 +6034566 193 18189915277280334901 +633830 44 18341890783820653134 +7808743 9 18046906250132472300 +7970288 3 9583254828742314780 +960060 61 13326855564999877656 + +> +418.19 +14.82 +3.84 +1.12 +11.88 +1.41 +-0.16 +-16.19 +-1.49 +-2.69 +0.47 +-0.66 +-0.44 +-1.73 + +> +887.859 + +> +233.1 + +> +2 +5 +10 + +$$$$ +7048634 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + 0.6711 -1.8433 -1.5820 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5175 0.4822 -0.6962 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0070 0.0798 2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9460 -0.0973 -0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6985 -1.2774 1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3000 2.3672 1.1310 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.6039 1.1102 2.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2967 1.7050 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6387 -0.6948 0.8084 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0647 -1.7411 -0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4773 -2.0044 0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9690 -1.9671 0.7512 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5185 -0.6797 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7063 0.1171 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5716 -0.1129 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3810 -1.2161 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7976 0.7204 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3552 -1.4105 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8890 1.3233 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3226 -1.2068 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8394 0.2043 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1298 1.3802 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1461 0.5213 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9749 2.5244 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2981 2.1794 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2701 -0.4635 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1082 -2.7694 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1931 -2.7992 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6427 -0.8439 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0476 -2.0546 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8866 -1.8261 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9071 1.5511 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7101 1.1510 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1225 -1.9487 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8371 -1.3872 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0559 1.4230 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6298 3.5484 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1465 2.8430 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1383 -1.2605 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2184 0.0433 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3014 -0.8749 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 17 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 19 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 23 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 37 1 0 0 0 0 + 25 38 1 0 0 0 0 + 26 39 1 0 0 0 0 + 26 40 1 0 0 0 0 + 26 41 1 0 0 0 0 +M CHG 1 6 -1 +M END +> +7048634 + +> +1 + +> +1 +44 +40 +39 +26 +66 +46 +31 +68 +51 +58 +13 +38 +2 +29 +32 +9 +52 +63 +48 +24 +22 +59 +67 +49 +14 +60 +28 +56 +3 +36 +70 +34 +57 +27 +5 +11 +55 +16 +35 +61 +64 +54 +42 +10 +65 +12 +37 +33 +45 +25 +19 +41 +18 +23 +47 +4 +7 +6 +62 +8 +30 +21 +50 +53 +20 +43 +69 +15 +17 + +> +30 +1 -0.45 +10 -0.65 +11 0.44 +12 0.28 +13 0.58 +14 -0.14 +15 -0.28 +16 0.37 +17 0.42 +18 0.57 +19 1.05 +2 -0.08 +20 0.24 +21 -0.14 +22 -0.15 +23 0.66 +24 -0.15 +25 -0.11 +26 0.06 +3 -0.57 +31 0.37 +36 0.15 +37 0.15 +38 0.15 +4 -0.43 +5 -0.57 +6 -0.9 +7 -0.9 +8 -0.57 +9 -0.39 + +> +8.6 + +> +10 +1 10 donor +1 3 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 6 7 19 anion +4 9 11 12 13 rings +5 2 21 22 24 25 rings +6 1 9 11 14 15 16 rings + +> +26 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +006B8DBA00000001 + +> +52.0289 + +> +51.064 + +> +10498660 4 18265880390616544285 +10670039 82 18260260841983564125 +11135926 11 17274835631242634798 +11720765 8 17484511249061157719 +12403259 415 18271241733081511963 +12596602 18 16008745802020925897 +12892183 10 13046209542921421431 +13914758 101 18333733486343918782 +14251751 18 10952048961799227405 +14251752 14 18407759231659193438 +14347329 18 18333444344128015273 +14931854 50 18271237206634933613 +14955137 171 11674877784514400406 +15183329 4 18334576828583368614 +15238133 3 18115291354805428512 +15475509 8 16081376216111093206 +15728490 51 11095876069523598932 +17780758 139 8430320139044305439 +18186145 218 18130787923100557139 +18608769 82 18334864952681286387 +18769570 83 17894348899840462140 +21033648 29 18337948003810665744 +21424621 283 17531249504388765216 +21756936 100 17240767302363193595 +21792961 116 18342465824133333922 +21859007 373 18341597236302803032 +22224240 67 12396302581892015692 +22393880 68 17917137394901630559 +23557571 272 18262806276180081723 +23559900 14 17345750931847054290 +2838139 119 18334575758688191069 +3009799 131 17846495937696505418 +38570 142 17312823762329366744 +392239 28 13695880224714226829 +4098825 35 18411702063008146615 +46194498 28 18059854025967285927 +5969126 39 15410616947776540312 +59755656 520 16588025718579195746 +7471813 234 15267066968828210506 +7808743 9 18113336410341097717 + +> +497.59 +16.17 +2.42 +1.82 +3.92 +0.43 +0.9 +8.87 +-8.72 +-1.89 +-0.15 +0.72 +0.17 +1.37 + +> +1028.833 + +> +285.2 + +> +2 +5 +10 + +$$$$ +7015679 + -OEChem-09031415243D + + 34 36 0 1 0 0 0 0 0999 V2000 + 4.2301 1.1277 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8262 0.1030 -0.0154 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6293 -1.4513 -0.2997 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6974 0.9287 -0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4416 -0.3363 0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3998 2.0016 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7002 0.4578 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8561 1.4788 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6884 -0.9566 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8649 1.2054 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8182 -0.7605 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8650 1.1767 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9454 -2.8314 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8765 -1.6610 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0562 0.4602 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0625 -0.9431 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3270 -0.3991 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3377 2.9958 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9832 2.0663 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2033 1.4981 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5231 2.1083 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2332 2.0491 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5737 0.3455 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8949 1.4623 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6470 -0.8933 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8218 -1.7464 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8226 -0.3448 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8553 2.2604 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8036 -3.0620 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3235 -3.5077 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9852 -3.0459 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9056 -2.7439 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 -1.4909 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9548 0.4815 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 34 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 33 1 0 0 0 0 +M END +> +7015679 + +> +0.4 + +> +1 + +> +18 +1 -0.53 +11 0.27 +12 -0.15 +13 0.37 +14 -0.15 +15 0.08 +16 -0.15 +2 -0.81 +28 0.15 +3 -0.84 +32 0.15 +33 0.15 +34 0.45 +4 0.14 +5 0.64 +7 -0.14 +8 0.27 +9 0.1 + +> +0.8 + +> +6 +1 1 donor +1 2 cation +1 3 cation +5 2 4 5 6 8 rings +5 3 4 5 7 9 rings +6 7 9 12 14 15 16 rings + +> +16 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +006B0CFF00000001 + +> +73.9248 + +> +30.781 + +> +10608611 8 18339359647976516272 +10967382 1 18411701014692760442 +11132069 177 18337949099217210602 +11806522 49 18339078298086496711 +12251169 10 18337109068028150872 +12382932 28 18340488970940398634 +12403814 3 17895185640699457604 +13024252 1 14490464279526241789 +13140716 1 18050850223377619640 +13380535 21 18411706495588157206 +13380535 76 18413386553370953758 +14144814 61 18411419484045076832 +14325111 11 18340487772575977112 +14787075 74 18059008518404948569 +15196674 1 18411702058317033434 +15219456 202 18262795164223630028 +15309172 13 18339083691895208819 +15536298 74 18271810086230352774 +15775835 57 18273216387087297592 +16945 1 18339368568464905725 +17804303 29 18267592316745336822 +17844478 74 18114184103187603165 +18175812 5 18261678056352069781 +18186145 218 18198909119339486844 +19010151 120 17240486931135256773 +193761 8 17691125263481920145 +200 152 18200578246973607029 +20510252 161 18272937102549312921 +20525323 117 18341038714080368166 +20871998 184 18200879598721658647 +21501502 16 18339643334750198866 +2334 1 18339360760283024308 +23388829 49 17689434214445673390 +23402539 116 18272080643437140047 +23419403 2 17043124795475129708 +23463225 33 18335703814758221440 +23559900 14 18199749133813258302 +2748010 2 18264770952274608646 +43471831 8 18335702685203402595 +5104073 3 18411420570502920536 +69090 78 18341327863958077283 +7364860 26 17838339575357448063 +7471813 234 17051039097827328815 +81228 2 18191018100412305218 + +> +313.44 +5.51 +2.31 +0.91 +1.63 +1.04 +0.37 +-0.79 +-1.46 +-0.48 +-0.02 +-0.3 +-0.31 +0.16 + +> +681.934 + +> +177.7 + +> +2 +5 +10 + +$$$$ +6926388 + -OEChem-09031415243D + + 30 31 0 1 0 0 0 0 0999 V2000 + -4.6547 -0.1861 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0446 0.5213 1.7615 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.7181 1.2639 0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7048 -0.5633 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1732 -0.3695 -0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5483 0.3541 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0610 -0.9278 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8371 0.5195 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2005 -1.8241 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1731 -2.0066 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 0.1064 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4361 1.4330 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4466 -1.0931 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3142 -0.0099 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8099 1.2507 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7027 0.5682 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4841 0.9633 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6908 -1.3255 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2341 1.5054 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8629 -2.6779 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5451 -3.0008 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1949 1.1256 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6342 0.1051 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1156 -0.5516 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0630 2.4270 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8572 -2.0725 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4261 2.1343 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5182 0.6408 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4268 1.3598 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2676 1.7264 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 +M CHG 1 2 -1 +M END +> +6926388 + +> +0.6 + +> +1 +8 +6 +3 +11 +10 +5 +9 +4 +7 +2 + +> +20 +1 -0.36 +10 -0.15 +12 -0.15 +13 -0.15 +14 0.08 +15 -0.15 +16 0.91 +17 0.28 +19 0.15 +2 -0.9 +20 0.15 +21 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.9 +4 -0.14 +5 0.04 +8 -0.15 +9 -0.15 + +> +3 + +> +7 +1 1 acceptor +1 11 hydrophobe +1 2 acceptor +1 3 acceptor +3 2 3 16 anion +6 4 6 7 8 9 10 rings +6 6 7 12 13 14 15 rings + +> +17 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0069B03400000001 + +> +57.8191 + +> +35.602 + +> +11132069 177 18408044022086880111 +11401426 45 18408319991369100549 +11543360 7 16128647578840673039 +12236239 1 17385444340970500564 +12251169 10 17821443582189455180 +12403259 415 18335697192071859508 +12403814 3 17095519613205736831 +12670546 56 14779541275563058549 +12969540 114 18130210589559884149 +13140716 1 18189901009641336977 +13214271 11 18409729599472442199 +13533116 47 14851883625727288209 +13538477 17 17459195238802779114 +13583140 156 16226311699230623845 +13760787 19 16443638985580753098 +15196674 1 18408886200976092927 +15375358 24 18260550005041145123 +15536298 74 18339364050354872527 +16945 1 18335140920555134991 +17834072 33 16702294676978863325 +17846911 113 18408600374669769905 +1813 80 16443898338188620754 +18186145 218 18060144214994828690 +19784866 240 14620250589625514364 +20510252 161 18341613676862449593 +20645477 70 16845301501404355686 +22854114 59 18413108355406511945 +23402539 116 18410003373256169815 +23557571 272 17916024740346880975 +23559900 14 18341619217907954950 +2748010 2 18117842088400557479 +29717793 49 11169921606607466611 +34934 24 18409722950989551583 +350125 39 18191307070259648822 +4047638 21 18060139834154644974 +4072396 5 18041266691436439179 +42 15 13839983305039826547 +4340502 62 16226054366840038897 +449060 62 18336832996146880167 +474 4 17988921218917827728 +495365 180 17774997973502383566 +4990 188 17775292629232280254 +5104073 3 18190465965787396545 +5374978 207 18260263027594182464 +537710 114 18261399935713350773 +53812653 166 18413666920029480098 +6333272 397 18409165532574270800 +633830 44 18059856129889603861 +69090 78 17989202663834957527 +7364860 26 18197495126043744862 +77492 1 17240762921559906918 + +> +332.24 +9.14 +1.62 +1.03 +4.14 +0.51 +-0.05 +-3.59 +0.68 +0.15 +0.06 +-1.36 +-0.18 +0.41 + +> +717.944 + +> +183 + +> +2 +5 +10 + +$$$$ +6921821 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + -5.2546 2.3822 0.6594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0845 -2.4042 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8282 1.8298 1.2747 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.7861 2.5691 -0.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4499 -0.4816 -0.7715 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5302 -1.1936 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5998 -0.4601 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0325 -1.6454 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3687 -1.1771 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8201 0.2400 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8374 -1.4208 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2763 0.1588 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3600 -2.4602 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9147 -0.4942 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8101 1.6907 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6640 0.6274 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1983 -0.7263 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6968 1.5171 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2311 0.1633 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9803 1.2852 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0860 -1.3430 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7089 -0.2506 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9399 0.2050 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4594 1.2294 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9848 -0.2837 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2618 0.0085 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0511 -3.3767 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0545 -2.7511 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4602 -1.8989 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6822 0.8506 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4220 -1.5919 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4872 2.3873 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2263 -0.0299 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 15 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 33 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +6921821 + +> +0.6 + +> +1 +17 +19 +6 +18 +20 +2 +10 +8 +15 +9 +16 +14 +12 +4 +3 +7 +11 +5 +13 + +> +25 +1 -0.18 +10 0.07 +11 0.57 +12 0.26 +13 0.18 +14 0.09 +15 0.91 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 0.18 +21 0.15 +3 -0.9 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.9 +5 0.05 +6 -0.24 +7 -0.33 +8 -0.18 +9 -0.15 + +> +4 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +3 3 4 15 anion +5 5 6 7 8 9 rings +6 14 16 17 18 19 20 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00699E5D00000001 + +> +46.8886 + +> +35.574 + +> +10498660 4 18060420179750415145 +11640471 11 18408881853994312479 +11769659 78 8862952671073664526 +12173636 292 18129653231131824654 +122479 349 18336833086330397066 +12390115 104 17388835359775276716 +12403259 327 14056720157977691957 +12491281 212 18339926034278080366 +12633257 1 17677873808243507232 +12788726 201 17248389301350401998 +13149001 5 13901328451878015982 +13583140 156 17534337843641010417 +13965767 371 18190463749268059101 +1420 369 7925907088989176169 +14251764 38 17839451525553970432 +14739800 52 17985521550945905552 +14787075 74 17973441302311567275 +15209294 21 18261946449116859588 +15342168 16 17822295742266146884 +15475509 84 17393311123044680056 +15534591 1 18338796826835255558 +15775835 57 18409450267103825637 +15848702 105 18272087235758226323 +1813 80 17831569886967017410 +18186145 218 18260828189819835990 +193927 3 9871462153767197053 +20715895 44 17543904612821635621 +21503847 285 18337677408234106844 +21524375 3 18409448085540254506 +21756936 100 18189066450546405060 +21864079 5 18271244920089832357 +22079108 93 18114188566133384179 +23227448 37 18058443386370939333 +23557571 272 17914623996945535110 +23559900 14 17631174086818835782 +2838139 119 17916296311767602904 +3472631 163 18201440234220658805 +394222 165 18335979770739166619 +4340502 62 17749110006839201027 +44154327 71 18342458084707631849 +474 4 18259983816376583396 +5104073 3 18187646873581623819 +633830 44 18408604755652709958 +7097593 13 17538556609427188051 +7808743 9 18272647982567751321 +9981440 41 18051403269901250312 + +> +390.87 +8.83 +2.66 +1.52 +5.19 +0.35 +-0.01 +7.94 +-0.88 +-0.89 +-0.66 +-0.51 +-0.54 +-1.32 + +> +833.449 + +> +221.1 + +> +2 +5 +10 + +$$$$ +6914017 + -OEChem-09031415243D + + 46 50 0 1 0 0 0 0 0999 V2000 + 2.3920 3.2737 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0378 -2.1350 -0.1839 N 0 3 1 0 0 0 0 0 0 0 0 0 + -1.4280 1.7288 -0.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1471 -1.2518 0.7434 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7606 -0.4854 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7580 -1.3204 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0287 -2.5849 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0252 -0.3541 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8579 0.5821 0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2005 -1.3687 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3003 0.9808 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2091 -0.2428 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8155 -0.2608 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9264 1.4201 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5943 -3.3357 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5518 1.0655 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1502 -1.0892 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1424 -0.0666 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2921 2.8256 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8465 1.5319 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4561 -0.6120 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8019 0.6821 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8024 1.0168 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4325 -1.9418 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2831 -0.7721 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7577 -1.5934 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6137 -3.3482 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5593 -3.0034 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6779 -0.9537 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3880 0.2352 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3753 1.2494 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8082 -0.9365 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9365 -2.1246 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0645 -4.0054 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3300 -2.9824 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7713 -3.8491 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4066 2.7333 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8977 -2.0992 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7921 -0.7074 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5425 3.4668 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1187 2.5291 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2212 -1.2535 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8283 1.0235 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4638 1.0558 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6683 1.9888 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8804 0.8228 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 18 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 +M CHG 1 2 1 +M END +> +6914017 + +> +0.6 + +> +1 +5 +3 +2 +4 + +> +28 +1 -0.57 +10 0.64 +11 -0.04 +12 -0.14 +13 -0.28 +14 -0.12 +15 0.5 +16 0.1 +17 -0.15 +18 -0.29 +19 0.5 +2 -1.01 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.14 +3 -0.6 +37 0.4 +38 0.15 +39 0.15 +4 0.5 +40 0.06 +41 0.15 +42 0.15 +43 0.15 +5 0.28 +7 0.5 +9 0.28 + +> +2 + +> +10 +1 1 acceptor +1 2 cation +1 23 hydrophobe +1 3 cation +1 3 donor +5 2 4 5 6 7 rings +5 3 5 11 12 16 rings +6 12 16 17 20 21 22 rings +6 2 4 8 9 10 13 rings +6 4 5 8 9 11 14 rings + +> +23 + +> +2 + +> +2 + +> +1 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00697FE100000001 + +> +95.094 + +> +52.839 + +> +10493431 412 18270956946859147560 +10863032 1 18263928726341624519 +10948715 1 18340488983930606944 +10967382 1 18338234860333886324 +1100329 8 18340484599022452288 +11578080 2 16299774335879602583 +12011746 2 18336265661147725535 +12035758 1 18410571834027159248 +12422481 6 18124854808328641314 +12592029 89 18410299111724279482 +12633257 1 18187364320568141137 +12788726 201 16027626980412349324 +13140716 1 18265895945959253945 +13583140 156 17459724047559946216 +14223421 5 18334299786213374001 +14787075 74 17967541185313865666 +14790565 3 18337118955228288188 +14955137 171 18410296913012402984 +15219456 202 18338801100686105823 +15309172 13 18272368672338687423 +1601671 61 18410577245158580224 +16945 1 18336255795381064503 +1813 80 15694923038132968166 +19591789 44 18337674246832124470 +20028762 73 18126850619233128775 +20739085 24 18054244140910572241 +20905425 154 18120656820977004934 +21033648 29 17845637205645197193 +21501502 16 17980475990727720700 +22182313 1 18268424638383470660 +23227448 37 18269837691124163846 +2334 1 17978224190386404356 +23402539 116 18341321254562311670 +23419403 2 17463955879280184086 +23558518 356 17980468285335007886 +23559900 14 17898015633342797647 +2748010 2 18124301719139622052 +3060560 45 18272368637857844438 +34934 24 18337102372242604213 +350125 39 18197780114160609731 +474 4 18411701019114516785 +5104073 3 18191874431481840761 +6138700 20 18337959983308215710 +7364860 26 18411143536860321397 +81228 2 17405686560132688051 +9709674 26 18335707122547905147 +9999458 23 18409172137933025727 + +> +457.5 +7.32 +3.06 +1.13 +3.09 +0.09 +-0.01 +-2.3 +1.83 +-1.81 +-0.46 +-0.03 +0.41 +0.34 + +> +1020.875 + +> +243.1 + +> +2 +5 +10 + +$$$$ +6714009 + -OEChem-09031415243D + + 62 64 0 1 0 0 0 0 0999 V2000 + 1.9037 2.8172 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0789 -2.6275 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7661 -1.2948 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1679 2.2010 -0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6811 2.9104 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8078 0.8583 -0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5737 2.0246 -0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0388 -0.0048 -0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1604 1.1235 0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1865 -0.7042 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4241 -0.8622 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2878 1.0442 1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7422 -0.3821 -1.1277 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4931 0.1478 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7873 1.7824 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1439 -1.4516 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4794 1.4640 -0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4576 2.0669 -2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8887 1.7585 -0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1474 0.2510 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9240 2.3617 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1302 -0.5534 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4485 -2.0160 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7663 -2.4411 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4186 -2.9124 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2525 2.7308 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0608 -3.7941 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7132 -4.2653 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5503 2.4732 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0343 -4.7062 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9523 0.4059 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4769 2.1049 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4042 -0.2475 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4111 -1.7718 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6672 -1.6232 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3784 -1.3756 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4281 2.0341 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3935 0.6042 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1213 -0.2653 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4188 0.7316 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4593 -0.3269 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3761 0.3825 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4459 3.0338 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3877 1.8521 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3583 1.6714 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3679 3.1596 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7167 -3.3504 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0160 2.2747 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4770 -0.2059 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1423 0.1230 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1494 -0.4644 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8444 -0.1305 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5729 -1.7380 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3931 -2.5775 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1114 3.8088 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2786 2.2404 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0896 -4.1373 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9136 -4.9751 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4028 2.8656 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5321 2.9421 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6957 1.3997 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2637 -5.7596 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 47 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 43 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 54 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 30 2 0 0 0 0 + 27 57 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 29 61 1 0 0 0 0 + 30 62 1 0 0 0 0 +M END +> +6714009 + +> +1 + +> +1 +59 +40 +34 +52 +50 +31 +69 +61 +29 +21 +2 +37 +57 +45 +67 +30 +55 +39 +80 +74 +54 +64 +25 +15 +5 +71 +46 +44 +10 +27 +41 +72 +62 +70 +53 +14 +77 +51 +12 +28 +42 +48 +16 +17 +38 +56 +4 +43 +65 +47 +58 +49 +11 +26 +78 +66 +36 +32 +60 +13 +20 +3 +75 +24 +18 +63 +68 +35 +22 +7 +6 +23 +76 +8 +33 +79 +73 +9 +19 + +> +29 +1 -0.57 +13 0.36 +15 0.57 +16 0.66 +17 0.33 +19 0.33 +2 -0.65 +21 0.66 +22 0.14 +23 -0.14 +24 -0.15 +25 -0.15 +26 0.28 +27 -0.15 +28 -0.15 +3 -0.57 +30 -0.15 +4 -0.43 +43 0.36 +47 0.5 +5 -0.57 +53 0.15 +54 0.15 +57 0.15 +58 0.15 +6 -0.66 +62 0.15 +7 -0.9 +9 0.3 + +> +12.2 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 5 acceptor +1 7 cation +1 7 donor +3 2 3 16 anion +5 6 8 9 10 13 rings +5 8 9 11 12 14 rings +6 23 24 25 27 28 30 rings + +> +30 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0066729900000001 + +> +66.0727 + +> +51.164 + +> +10940486 97 18261126187319970524 +11513181 2 18129661898982990015 +12107183 9 18118674432063037562 +12788726 201 18047202013768862691 +13004483 165 18052256486297640327 +13140716 1 17977105987235704954 +1361 2 18193561069587076729 +13692114 37 18271233954990970175 +13726171 33 18192452929275791804 +138480 1 16752408986574859751 +14081887 123 18412543240842561274 +14178342 30 18409448089856067516 +14790565 3 18122351177255055973 +14866123 147 18410013265167395027 +19141452 34 18334576823909015541 +19301679 30 18047759483998688219 +19930381 70 17472425353034896943 +21033648 29 18266171725989788837 +23558518 356 18116719710367059605 +23559900 14 18342182142039331580 +244849 19 17632024083212879702 +3052486 1 18187367653526091798 +3383291 50 18412262840166805123 +338550 245 18188503461954186941 +4073 2 18342173371842278224 +4340502 62 18270677554593792520 +508706 21 18412828005548053502 +5104073 3 18339632430456489072 +5385378 56 17834120745585657449 +563151 97 17246415656762678421 +57527293 21 17967801770329998832 +6443956 14 17760370285654894031 +653340 110 18340204184459643074 +9777508 108 18412262830743180067 + +> +578.08 +12.29 +5.44 +1.36 +1.72 +4.73 +0.1 +-3.03 +-3.28 +-10.29 +-0.23 +1.58 +-0.54 +0.19 + +> +1208.446 + +> +327.9 + +> +2 +5 +10 + +$$$$ +6714003 + -OEChem-09031415243D + + 58 62 0 1 0 0 0 0 0999 V2000 + -3.2484 3.6808 -0.1341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2250 -0.1434 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0300 -0.4233 1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3029 -0.3535 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3575 0.7419 1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6550 -0.4480 -0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1180 -0.4011 -0.1991 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2820 -1.5578 0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8267 -0.4031 -0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0178 0.8718 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4258 0.8145 -0.8858 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8171 -1.4148 0.1493 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.1763 -2.7418 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3542 -1.7149 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1314 -1.6171 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2072 -0.0032 -0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9325 2.0069 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2735 0.9106 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3561 1.4901 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9169 -0.6414 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2093 2.0831 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9445 -0.6417 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1694 -0.3266 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4907 2.1191 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4005 0.9307 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3561 -0.8424 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2959 -2.3120 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3689 0.2710 1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2448 0.0656 3.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0234 -0.2489 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8708 -1.5164 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9575 0.9513 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3981 0.6706 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2931 -1.2627 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3484 -3.3681 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1103 -3.3012 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4357 -1.9774 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8033 -2.5443 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1823 -1.5532 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6200 -2.5546 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7284 2.9359 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8148 2.2174 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9694 1.6520 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7719 2.1178 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6303 -1.6476 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9716 -0.5083 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3719 0.0770 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6999 3.0143 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4832 -1.5695 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9729 -0.7347 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4803 0.1645 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7988 1.8314 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8348 -2.5001 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7628 -2.8496 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3187 -2.6992 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0998 -0.9961 3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4094 0.6548 3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1636 0.3987 3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 26 2 0 0 0 0 + 5 28 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 25 2 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 25 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 56 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 +M END +> +6714003 + +> +0.8 + +> +1 +2 + +> +26 +1 -0.14 +11 0.14 +12 -0.1 +13 -0.2 +16 0.34 +18 -0.14 +2 -0.43 +21 -0.29 +23 0.56 +24 0.14 +25 -0.14 +26 0.45 +27 0.06 +28 0.66 +29 0.06 +3 -0.57 +31 0.1 +34 0.1 +35 0.1 +36 0.1 +4 -0.57 +48 0.15 +5 -0.57 +52 0.15 +6 0.23 +8 -0.19 + +> +4.2 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +5 9 10 16 17 19 rings +6 6 7 11 18 21 24 rings +6 7 9 10 11 14 15 rings +7 6 8 12 13 18 23 25 rings + +> +29 + +> +6 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0066729300000001 + +> +131.3607 + +> +35.609 + +> +10319926 262 18267856199620360482 +11135609 201 17413572185241161184 +11370993 144 17346884433508309055 +11545043 162 18272650100387255874 +11595378 159 18187354407535786192 +12107183 9 17685212781347857082 +12403259 415 18060136514308598376 +12422481 6 18341060627256635481 +12553582 1 18334010596815887021 +12596602 18 17748820826469699792 +12633257 1 18339640148053406865 +12788726 201 18260558822424881409 +12839892 36 18335974316035767635 +13140716 1 18120087548763450658 +13224815 77 18410291427948561613 +13533116 47 16588020225331666760 +13583140 156 17703493437960163468 +13675066 3 18131067130086160622 +13782708 43 17846785095911442551 +14081887 123 18412543193856228089 +14178342 30 18263077721606043181 +14341114 176 18411146813550817350 +14341114 328 18335990860534257923 +15131766 46 15625075715616499169 +15196674 1 18410018766445215525 +15209289 33 18186809075575168571 +15788980 27 17385439951466646295 +17349148 13 17676209082454688043 +17492 89 18408325501179625838 +1813 80 17313110764992167879 +20028762 73 18339360884948878839 +20775438 99 11679994022930653545 +21033648 144 15481804892863549864 +21033648 29 17917414407407177968 +21267235 1 18335718129784102951 +21792934 111 18409736128381739281 +22122407 14 15554181319556717403 +22182313 1 18200603471189955757 +23557571 272 18270972258116910181 +23559900 14 18269845220059597574 +23569914 2 16053180270544116257 +2838139 119 13397196886412815786 +3004659 81 18040437728309594623 +312423 11 17895209799922308765 +350125 39 18410304600550325357 +392239 28 18336540620437365833 +460360 51 17314774222969276074 +469060 322 18336283275056916521 +508706 21 18339354172019801685 +5104073 3 18340765923685597696 +57724786 102 16343415185505882696 +6034566 193 14044885100531222993 + +> +575.2 +12.33 +2.7 +1.9 +0.46 +1.2 +1.17 +-2.51 +5.68 +-2.6 +-0.37 +2.06 +-0.11 +0.68 + +> +1248.515 + +> +315 + +> +2 +5 +10 + +$$$$ +6714002 + -OEChem-09031415243D + + 71 74 0 1 0 0 0 0 0999 V2000 + -1.7394 -1.3013 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5913 2.6185 -0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5425 -0.2561 -2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5698 1.2754 -0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8303 -2.6329 1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0286 -0.2805 2.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5619 -2.4689 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2912 2.9934 1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2693 0.1683 -1.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7999 -0.9418 -1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2343 -0.4047 -1.2986 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5582 0.4451 -0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5481 -0.7132 -1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0282 0.9769 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2608 -1.8486 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4694 1.5320 0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0571 0.9456 0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2684 -1.8247 -2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2315 -1.5659 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3107 1.1004 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6793 -1.0918 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9515 -0.2813 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8243 0.0279 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3906 1.9779 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 1.6267 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8996 -0.6708 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1699 1.1346 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3024 1.2430 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1495 0.0705 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7900 -2.1667 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0114 2.2530 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8828 -3.5595 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5220 2.2736 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7886 -3.9783 3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0726 3.3241 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7713 -1.5420 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3213 0.2260 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4633 -0.2540 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6671 1.8167 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1126 0.3467 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5223 -1.4689 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6549 -2.8672 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6201 1.9464 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7380 -1.6386 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5701 -2.8274 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0837 -2.2989 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0428 -2.0917 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9585 1.9652 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6701 1.4934 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6933 0.5931 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3390 -1.9661 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8882 -0.4904 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4759 2.1129 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 2.9696 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0148 1.6809 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7860 2.5146 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9274 3.2855 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5079 -1.5517 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7688 0.9037 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7408 2.0689 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4741 1.7855 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7818 -4.4385 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8509 -3.0808 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8790 1.2849 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8721 2.4819 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8182 -4.4423 3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8698 -3.1070 4.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5804 -4.6883 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1668 3.3136 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7364 4.3265 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7404 3.1393 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 30 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 57 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 27 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 29 2 0 0 0 0 + 7 30 2 0 0 0 0 + 8 31 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 26 2 0 0 0 0 + 23 27 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 56 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 61 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 62 1 0 0 0 0 + 32 63 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 64 1 0 0 0 0 + 33 65 1 0 0 0 0 + 34 66 1 0 0 0 0 + 34 67 1 0 0 0 0 + 34 68 1 0 0 0 0 + 35 69 1 0 0 0 0 + 35 70 1 0 0 0 0 + 35 71 1 0 0 0 0 +M END +> +6714002 + +> +1 + +> +1 +10 +7 +6 +3 +4 +5 +8 +9 +2 + +> +27 +1 -0.43 +13 0.34 +16 0.28 +17 0.28 +2 -0.68 +21 0.14 +22 -0.28 +23 0.45 +25 -0.29 +26 -0.14 +27 0.34 +28 -0.14 +29 0.54 +3 -0.57 +30 0.87 +31 0.66 +32 0.28 +33 0.06 +4 -0.43 +5 -0.43 +56 0.15 +57 0.4 +58 0.15 +6 -0.57 +61 0.15 +7 -0.57 +8 -0.57 + +> +10.4 + +> +10 +1 2 acceptor +1 2 donor +1 3 acceptor +1 35 hydrophobe +1 6 acceptor +1 8 acceptor +5 9 10 13 15 18 rings +6 11 12 17 19 21 22 rings +6 17 22 25 26 28 29 rings +6 9 10 11 12 14 16 rings + +> +35 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0066729200000001 + +> +104.65 + +> +50.847 + +> +10074138 170 18259992582921858051 +10319926 262 18335991921011787683 +10673678 19 17059496214981828029 +11443803 9 18059277783480648669 +11796584 16 17386266745967699098 +12403259 118 18343014540812556308 +12422481 6 18411136901157130316 +12633257 1 18113893862430723876 +13540713 5 17460622417796209991 +13692114 37 18337404781771481251 +13726171 33 18043553774776246468 +13782708 43 15502371206031536816 +14020679 6 18334300846679880321 +14556957 393 12679457612575623267 +14747282 305 17313658236079309267 +14950920 106 18115019822556474136 +15799311 1 17385439917191544474 +15840311 113 17345755166637867637 +19301679 30 18046361974644776235 +19438510 23 18059573534422060947 +20511986 3 16415181383166077198 +20715895 44 17632009767628095200 +21033648 29 18131632292106040462 +21792965 215 17416401185952374931 +22122407 14 17417819400283057697 +23559900 14 18339648845974397366 +244849 19 17985014555874278655 +2838139 119 17417243218037193637 +3383291 50 18341887528905465799 +4073 2 18411420622575400562 +460360 51 17989215858338259964 +484985 159 17604142727322235019 +5104073 3 18188484791689328576 +563151 248 17749122088550238483 +57527293 21 17894633677625684308 +6009941 240 18411978053274411392 +9981440 41 18131068230157223911 + +> +673.33 +15.71 +3.81 +2.71 +1.05 +1.4 +-1.09 +-8.24 +-11.75 +-8.28 +-2.76 +0.19 +1.85 +1.44 + +> +1433.659 + +> +369 + +> +2 +5 +10 + +$$$$ +6713995 + -OEChem-09031415243D + + 51 55 0 1 0 0 0 0 0999 V2000 + -5.0968 -1.1231 -0.5242 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1232 -1.2456 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7230 -0.2967 -0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2167 -0.3647 0.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6339 0.8295 -0.2090 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0556 0.7062 0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2883 1.0996 0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7455 -0.6089 -0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5423 -1.4099 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4707 -1.7330 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0015 2.1729 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0041 -1.1455 0.8035 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4572 2.2654 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6133 0.1903 0.4964 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9404 -1.7750 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7709 1.2784 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0886 1.7748 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1233 -0.3830 0.5898 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8064 -0.5210 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4394 1.0959 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8998 -0.8067 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2342 -0.2529 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6797 0.7879 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9653 0.7210 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2271 1.1577 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1190 -1.5416 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4143 -2.3791 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4235 -1.9876 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0667 -2.5281 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5598 2.9971 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0521 2.3180 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3729 -1.6806 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8720 3.2167 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5105 2.2951 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3793 0.5665 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9654 -1.7341 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3863 -2.7361 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1202 2.2364 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9061 1.3587 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9610 2.6807 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0261 2.0648 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0730 -0.5265 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1622 0.1627 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5106 -1.5397 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8138 -0.3806 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1233 1.2083 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 1.5568 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5146 -0.0281 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3807 -1.7674 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9414 -0.8065 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8431 -2.1581 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 51 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 +M END +> +6713995 + +> +0.6 + +> +1 + +> +10 +1 -0.28 +12 -0.05 +14 -0.05 +16 0.09 +18 0.28 +2 -0.68 +32 0.1 +35 0.1 +51 0.4 +9 0.09 + +> +2 + +> +6 +1 2 acceptor +1 2 donor +5 6 8 17 18 20 rings +6 3 4 5 7 11 13 rings +6 4 5 6 8 10 15 rings +7 1 3 7 9 12 14 16 rings + +> +21 + +> +7 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0066728B00000001 + +> +82.7041 + +> +30.525 + +> +10 15 18339066203986307624 +10366900 7 18187370925753179370 +10498660 4 18408323254901037573 +10616163 171 18410575050604144435 +10618630 7 18408605872344200149 +10967382 1 18337673112971450809 +11132069 177 18409169909135214129 +11471102 20 18408882974933186858 +12011746 2 18408036321658924367 +12107183 9 17762902065511477585 +12236239 1 17917992802263331771 +12403259 226 18336821992725757728 +12403814 3 18131347514473506965 +12596599 1 18059032664489839235 +128620 24 18131069329030275222 +13140716 1 18121779692684029555 +13214271 11 18411416211538349615 +13221675 6 18412825763632737741 +13224815 77 18411697686056169701 +13288520 33 18410013191767569030 +13544653 18 18334862744540452041 +13675066 3 18272929431763900784 +13862211 1 18409725170823180843 +14115302 16 17676778650994891030 +14178342 30 18122054317752639504 +14223421 5 18337391513435277407 +14252887 29 18060426802394507830 +14341114 176 18335144193578463066 +14787075 74 18340206409342295241 +14790565 3 18048607215457999924 +15196674 1 18410292510190811721 +15375358 24 18335139825459702979 +15536298 74 18342460347954631304 +15788980 27 18334857216479757171 +15848702 151 18060427910638670575 +16945 1 18194407688443786472 +17349148 13 17894629236360396490 +17357779 13 18262221305675763029 +17492 89 18265892462963115530 +1813 80 17312823792283504669 +18186145 218 18040428893624955580 +19141452 34 18060421343728756983 +19591789 44 18410854399403355451 +200 152 18343578569003176675 +20028762 73 18272926150341231206 +20261772 1 18131066060576149846 +20510252 161 18271528606758553025 +20645477 70 18272089387674212590 +21267235 1 18409738360931380523 +21421861 104 17897159126526802690 +21682296 61 17915750777711375342 +22854114 59 18410294726636393235 +23402539 116 18412256238221757271 +23557571 272 18343025458503364868 +23559900 14 18267581299953775490 +26918003 58 18113896082664811891 +2748010 2 18411132545653889100 +2871803 45 18333728017979879082 +3286 77 18259702289955054902 +335352 9 18337110068929831725 +34797466 226 16199877296378670513 +34934 24 18410006607682905161 +350125 39 18409449185521575592 +4214541 1 18409448051154220425 +465052 167 18269844271483981823 +5104073 3 18411136922225512648 +5283173 99 18042108891938048309 +59755656 215 18334580092806746286 +69090 78 18131068250993724471 +7097593 13 17393594792744404771 +9709674 26 18410580556557311843 + +> +430.15 +9.79 +2.14 +1 +0.45 +0.63 +0.36 +-1.85 +-0.63 +-0.12 +-0.09 +0.09 +-0.25 +0.15 + +> +914.469 + +> +243.8 + +> +2 +5 +10 + +$$$$ +6713984 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + -2.0787 3.0149 0.0972 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1330 1.3249 -0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2834 0.4179 -0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.1084 1.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4276 -1.4525 -0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5240 0.2585 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4133 -0.5586 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9149 1.2539 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7194 0.4083 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3681 0.3520 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8618 2.1353 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3769 -0.6226 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0985 0.1638 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5276 -0.6610 0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.1100 -2.0606 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8320 -1.2756 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5055 -2.2823 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4617 1.5095 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1569 -1.6162 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6991 -0.4180 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0425 0.8352 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8197 -1.2052 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9246 -1.2064 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4507 0.7024 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6941 1.8912 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1236 1.3801 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8307 0.9270 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4288 -0.2369 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3304 2.7888 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4295 2.7713 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4615 -0.4539 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0254 -0.4898 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5626 0.8458 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1681 0.3754 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0835 -1.2176 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0502 -2.3068 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6741 -2.7494 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1976 -1.4188 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7514 -1.4624 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5946 -2.1957 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2382 -3.3006 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8376 -0.4887 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5842 -2.3876 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7318 -0.0579 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 42 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 20 2 0 0 0 0 + 5 19 2 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 +M END +> +6713984 + +> +0.8 + +> +2 +14 +76 +180 +105 +81 +10 +191 +123 +211 +197 +70 +69 +137 +196 +132 +29 +163 +183 +160 +139 +128 +177 +120 +20 +181 +187 +142 +112 +34 +154 +199 +204 +106 +77 +73 +101 +21 +198 +36 +43 +186 +52 +168 +200 +178 +118 +1 +68 +176 +57 +156 +210 +26 +192 +32 +108 +161 +97 +17 +170 +166 +18 +63 +209 +143 +203 +103 +84 +22 +104 +87 +195 +113 +23 +114 +37 +93 +189 +100 +102 +122 +25 +6 +212 +190 +174 +55 +67 +3 +141 +152 +151 +38 +205 +98 +169 +148 +134 +31 +171 +13 +91 +27 +49 +58 +54 +165 +185 +158 +155 +51 +107 +46 +7 +56 +95 +153 +184 +41 +96 +194 +182 +116 +172 +8 +92 +109 +94 +45 +40 +47 +11 +33 +59 +150 +124 +12 +202 +48 +35 +42 +136 +138 +144 +201 +50 +90 +86 +179 +175 +121 +208 +66 +193 +110 +75 +111 +173 +78 +85 +117 +71 +83 +30 +99 +74 +133 +129 +119 +130 +149 +131 +80 +79 +115 +164 +145 +65 +125 +4 +24 +60 +162 +188 +44 +127 +206 +19 +207 +157 +9 +15 +61 +5 +159 +89 +39 +126 +147 +146 +28 +135 +64 +16 +62 +140 +88 +167 +53 +72 +82 + +> +15 +1 -0.38 +10 0.3 +11 0.3 +14 0.31 +18 0.5 +19 0.33 +2 -0.66 +20 0.6 +3 -0.73 +4 -0.7 +42 0.37 +43 0.06 +44 0.06 +5 -0.66 +9 0.3 + +> +6.6 + +> +7 +1 1 acceptor +1 3 donor +1 5 acceptor +3 4 5 20 cation +5 4 5 14 19 20 rings +6 2 6 7 8 10 11 rings +6 9 12 13 15 16 17 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0066728000000002 + +> +41.4114 + +> +35.522 + +> +10498660 4 10231489484198768947 +10803635 8 16660353775746170907 +11046707 91 18187081750021263573 +11370993 144 17345204306784593599 +11796584 16 17968089815809626283 +12363563 72 18335426811216934337 +12507557 5 14764342747960134683 +12596602 18 16702016508800286874 +12633257 1 17131838706895490571 +12969540 114 13407082513326197352 +13103583 49 18059870458185210219 +13544653 18 18410011052388727941 +13740256 8 18409450301759028092 +13911882 115 18202289070066366630 +14123255 352 10663822961876428739 +14251758 9 11671792533522443556 +14251764 38 9366756595476330450 +14341114 176 18273217465192797120 +14787075 74 18408323315573749272 +14790565 3 17402889424153978700 +14848178 5 18113050537007016242 +15099037 37 18341894052295721541 +15183329 4 9151181952330488584 +15209294 21 13686296850842953736 +15352361 1 18410291436675769451 +15537594 2 17894916187415421123 +15880784 105 17989202672277231427 +1601671 61 10807935964294180282 +17349148 13 17603313639266116162 +17780758 139 18059860549764145699 +17844677 252 18201439147509406712 +17870717 6 17530678823525872623 +17959699 21 8358259263292244518 +18785283 64 18198049486526830936 +18927931 339 18411423890744956191 +193927 3 18187652422199379947 +200 152 15213021522905608324 +20028762 73 18059569260461175319 +20261772 1 17846490461328444894 +20281389 69 10952044555316054686 +20645477 56 9295282880714281093 +21054139 6 17748826302901168338 +21673915 165 18411697669098444310 +221490 88 18410011061221495944 +22393880 68 12396305888895722328 +231179 274 10375871879111209860 +23402539 116 18259702285296051659 +23402655 69 12179831797651256767 +23559900 14 18334284396839663445 +27216 239 11743845781201043871 +2838139 119 9007057946476024386 +3737641 26 18269563740983676018 +5104073 3 18272087209988832281 +5283173 99 7853566916341827726 +59755656 520 18121210979692495589 +633830 44 10882216753726769201 +7495541 125 18412541025145793280 +7970288 3 18264490757737190275 + +> +395.52 +12.41 +2.56 +1.24 +8.23 +0.95 +0.11 +-8.48 +1.91 +-2.12 +0.12 +-0.87 +-0.27 +0.63 + +> +808.051 + +> +230.2 + +> +2 +5 +10 + +$$$$ +6713978 + -OEChem-09031415243D + + 64 67 0 1 0 0 0 0 0999 V2000 + -5.1983 1.0102 2.6493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7712 -1.1254 0.3368 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6188 -1.0608 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1897 2.1216 1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5898 1.4389 -0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7412 -1.2309 -0.6589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5308 -2.1877 0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1106 0.8657 0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2763 0.2348 -1.0691 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1948 0.6786 -1.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8528 0.2580 0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5167 0.2791 -0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1236 0.5066 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4882 0.4059 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5699 0.2183 -1.8296 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0180 0.7343 1.5212 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3961 0.5926 0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9435 0.0607 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1606 2.4174 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4343 0.3757 -2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0337 -0.0313 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6606 0.9568 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5626 1.1490 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7138 2.1055 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0207 0.0374 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0359 -0.9233 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5791 0.9988 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0174 -0.8519 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7948 -1.6989 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6049 -1.3842 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7412 -3.0889 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0253 -3.8626 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2732 -0.8596 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2492 1.7656 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0034 1.5403 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8517 -0.1504 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 -0.6785 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9948 0.8792 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7885 -0.8002 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3647 0.2002 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5242 0.4374 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8026 -1.0282 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7509 2.7838 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6047 2.8421 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1745 2.8741 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5966 1.4467 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9203 -0.1410 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5964 0.8093 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4663 2.1913 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3723 1.1419 -3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5468 2.5781 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7704 2.2840 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1227 2.6565 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6445 0.4114 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7695 2.2156 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4566 -1.3523 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0666 1.9033 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0873 0.1140 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4232 -1.1944 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9020 -3.6256 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5695 -3.0010 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2221 -3.9717 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9568 -4.8626 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8833 -3.3498 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 55 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 29 2 0 0 0 0 + 7 30 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 54 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 59 1 0 0 0 0 + 29 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 60 1 0 0 0 0 + 31 61 1 0 0 0 0 + 32 62 1 0 0 0 0 + 32 63 1 0 0 0 0 + 32 64 1 0 0 0 0 +M END +> +6713978 + +> +0.8 + +> +5 +6 +4 +1 +3 +2 + +> +25 +1 -0.29 +11 0.34 +12 0.34 +16 0.28 +17 0.28 +2 -0.34 +20 0.14 +21 -0.28 +22 0.45 +25 -0.29 +26 -0.14 +27 0.35 +28 -0.14 +29 0.66 +3 -0.43 +30 0.54 +31 0.06 +4 -0.68 +5 -0.57 +54 0.15 +55 0.4 +56 0.15 +59 0.15 +6 -0.57 +7 -0.57 + +> +6.4 + +> +10 +1 32 hydrophobe +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 7 acceptor +5 8 9 12 13 15 rings +6 10 11 17 18 20 21 rings +6 17 21 25 26 28 30 rings +6 8 9 10 11 14 16 rings + +> +32 + +> +7 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0066727A00000005 + +> +117.1861 + +> +50.852 + +> +10319926 262 17917444098173222863 +10928967 22 17894346687695136050 +11405975 8 18201444670330655160 +11578080 2 17971495115565466248 +11763715 3 18115604749499450973 +11796584 16 18336261246074611702 +12236239 1 17749117659758863261 +12422481 6 18114480980392181203 +12633046 712 18340479045387002533 +12633257 1 18342746190955397361 +13224815 77 18261387866770774940 +13583140 156 18131062706174926100 +13782708 43 18335134319190803818 +14251751 18 18408037412475518626 +14739800 52 11095878234150803870 +14856354 85 18412834563941690734 +14950920 106 18272934942069824331 +15131766 46 17973744737541205565 +15484559 13 12624501534480775326 +15788980 27 18113336384244343448 +15799311 1 18335996297704943954 +17349148 13 17676493826180858552 +1813 80 18201722825925815452 +20775438 99 16883007293794759178 +21033648 29 16343434933617536795 +21267235 1 15719692973459031577 +21421861 104 17272855308354550590 +221357 26 15791738481595956692 +22393880 68 17821996606436831046 +23559900 14 18335688464640401832 +23569914 152 15796745580108419215 +23569914 2 8983413481582139974 +392239 28 15123498208378213090 +460360 51 16056337045594069376 +463206 1 17821730563256737282 +484985 159 18411981373796275435 +5104073 3 18131354137081027912 +563151 248 18265072322394962251 +57527293 21 18270974521628166701 +6009941 240 18201998776909347928 +70251023 43 17387416959589010909 +9981440 41 16558199194503014515 + +> +623.79 +12.8 +2.55 +2.38 +5.78 +2.39 +0.22 +7.33 +-2.8 +-2.99 +-0.32 +-0.92 +-1 +-0.54 + +> +1339.502 + +> +348.1 + +> +2 +5 +10 + +$$$$ +6713977 + -OEChem-09031415243D + + 73 76 0 1 0 0 0 0 0999 V2000 + -3.1732 2.5911 0.9818 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8537 1.0806 0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3655 -2.2244 -1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6364 1.1930 -1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7269 -0.9667 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0217 1.8020 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1138 -1.1530 2.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5151 -3.1393 0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3853 0.2562 -0.8894 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7187 1.2842 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1400 0.8070 -0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4550 -0.5171 -0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6362 1.0860 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2069 2.5806 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1005 -1.0039 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3356 2.5094 -1.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3150 -1.5785 -0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9220 -1.0460 -0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2150 1.9015 -0.6806 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4656 -0.0974 -2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6212 1.3721 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8949 0.1155 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9341 0.5432 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8788 3.6595 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1412 -1.5677 -1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2356 -2.2135 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9155 0.0756 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3224 -0.8380 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2465 -2.2576 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1027 1.4639 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1700 -1.1165 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1684 1.4043 2.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5361 1.7999 3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2063 -2.1822 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7166 -2.1552 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3078 -3.4683 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6980 1.4447 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1712 0.5808 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4285 -0.2414 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6353 3.4614 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4764 2.6330 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2000 -0.7730 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8310 -1.7861 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7464 2.6332 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4648 -2.3615 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0209 2.7465 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4968 -0.3885 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1519 -0.9329 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8225 0.7375 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3649 2.1510 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7225 1.1547 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5418 3.6150 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9678 3.7237 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5121 4.6115 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2112 -1.6744 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7023 -2.5588 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7215 -0.8992 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6051 -3.0969 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6787 -2.9124 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5800 0.9215 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9064 -1.0530 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9330 -1.5631 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4199 -3.1305 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9401 0.3808 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4110 2.0830 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3146 1.1351 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7909 2.8229 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5532 1.7450 4.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0422 -1.3459 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0671 -1.9504 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9760 -3.6982 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0032 -4.2979 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4009 -3.4173 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 59 1 0 0 0 0 + 4 23 2 0 0 0 0 + 5 28 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 30 2 0 0 0 0 + 7 31 2 0 0 0 0 + 8 34 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 27 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 25 57 1 0 0 0 0 + 26 29 2 0 0 0 0 + 26 58 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 28 62 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 64 1 0 0 0 0 + 32 65 1 0 0 0 0 + 33 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 33 68 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 69 1 0 0 0 0 + 35 70 1 0 0 0 0 + 36 71 1 0 0 0 0 + 36 72 1 0 0 0 0 + 36 73 1 0 0 0 0 +M END +> +6713977 + +> +1 + +> +1 +23 +4 +20 +2 +8 +24 +22 +7 +15 +13 +5 +18 +6 +19 +21 +9 +12 +14 +17 +16 +3 +11 +10 + +> +28 +1 -0.29 +13 0.34 +17 0.28 +18 0.28 +19 0.29 +2 -0.43 +21 0.14 +22 -0.28 +23 0.45 +26 -0.29 +27 -0.14 +28 0.34 +29 -0.14 +3 -0.68 +30 0.66 +31 0.54 +32 0.06 +34 0.66 +35 0.06 +4 -0.57 +5 -0.43 +58 0.15 +59 0.4 +6 -0.57 +60 0.15 +63 0.15 +7 -0.57 +8 -0.57 + +> +9.4 + +> +12 +1 3 acceptor +1 3 donor +1 33 hydrophobe +1 36 hydrophobe +1 4 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +5 9 10 13 14 16 rings +6 11 12 18 19 21 22 rings +6 18 22 26 27 29 31 rings +6 9 10 11 12 15 17 rings + +> +36 + +> +8 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0066727900000001 + +> +124.9498 + +> +61.016 + +> +10319926 262 18335133168444991033 +11135609 12 18260543442383961760 +11135926 11 18191301783603470156 +11456790 92 18060150812845357251 +11578080 2 17129585901737756768 +117089 54 18114475520977584290 +11796584 16 17385994096636767021 +12128747 34 18271799074066081440 +12422481 6 18410863183349824089 +12633257 1 17275107245026609031 +13140716 1 18339083662083866173 +13224815 77 18265615575543765853 +13782708 43 18272363166354391374 +14341114 176 18409173233577155101 +14420673 8 18262521390281802951 +14950920 106 17704071819752295547 +14955137 171 18334298673410928869 +17349148 13 17167864201311379089 +17492 89 18263084477974708727 +17980427 23 13829837007675838432 +1813 80 16950556692726901604 +20715895 44 10879991337485849902 +21033648 29 18202277035504641169 +21033650 10 15502652646885431645 +21792934 111 18412826877052823025 +21927370 108 17559675033063659866 +22223350 30 18058170720810295291 +23559900 14 18409160013504404932 +335352 9 18335699378500279573 +3383291 50 18186522098519356746 +350125 39 18411987944309598663 +392239 28 17561361786098746057 +5104073 3 18342181046279111880 +563151 74 17130969014994425762 +57527293 21 17988361576331525269 + +> +701.65 +15.73 +3.75 +2.16 +2.52 +0.1 +-1.4 +13.34 +-7.57 +3.86 +-0.38 +0.56 +-0.77 +1.86 + +> +1489.635 + +> +388.3 + +> +2 +5 +10 + +$$$$ +6713967 + -OEChem-09031415243D + + 38 42 0 1 0 0 0 0 0999 V2000 + -1.1415 -1.8541 -1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -2.6628 1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0171 -1.5661 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6367 0.7513 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3895 1.8640 0.3512 N 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6817 0.6057 -0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8569 -0.5173 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1433 0.4391 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3650 -1.8525 -0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5123 2.7328 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7429 1.8010 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6173 -0.1576 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0605 2.3304 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8871 -2.0403 -0.0315 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9908 1.2246 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7047 -0.7674 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6148 -1.1427 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3450 1.5856 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9334 -0.7416 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2879 0.5808 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0922 -0.6131 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4882 0.6982 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0430 -0.5558 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8062 -2.6942 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4033 3.1254 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6153 3.5788 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4580 2.0441 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2291 1.8737 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2307 3.1529 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0604 2.7059 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3262 -2.7057 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7686 -0.8487 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3747 -2.1936 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6431 2.6241 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4312 -2.7174 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6209 -3.5345 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6758 -0.8540 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7421 -0.7037 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 35 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 36 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 16 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 18 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 +M END +> +6713967 + +> +0.6 + +> +1 +2 +3 + +> +26 +1 -0.68 +10 0.27 +11 0.14 +12 -0.14 +13 0.41 +14 0.42 +15 -0.14 +16 -0.29 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.68 +20 0.08 +21 0.56 +3 -0.36 +32 0.15 +33 0.15 +34 0.15 +35 0.4 +36 0.4 +4 -0.36 +5 -0.81 +6 0.41 +7 0.14 +8 -0.28 +9 0.28 + +> +1.6 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 cation +5 3 4 19 20 21 rings +5 5 6 8 10 11 rings +6 12 15 17 18 19 20 rings +6 5 6 7 12 13 15 rings +6 6 7 8 9 14 16 rings + +> +21 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0066726F00000001 + +> +57.0509 + +> +61.269 + +> +10062212 137 18408877439052885642 +10319926 262 18197473205305386626 +10411042 1 18122343746893153051 +10493431 412 18126011473123414505 +10616163 171 18411420605058142086 +10906281 52 18270133331378062509 +10967382 1 18194964041485644657 +11578080 2 17344892217270500521 +11680986 33 18267857466504038609 +12011746 2 18410848846559105789 +12553582 1 18051122897939973243 +13140716 1 18411986887853470337 +13221675 6 18410571790628969162 +138480 1 16320903414987173641 +14790565 3 17979643329255096545 +15042514 8 18409173212239377921 +15196674 1 18410573976957330832 +15209289 33 18113621204794999186 +15442244 35 18409728431008975696 +15536298 74 18341891918134792664 +16752209 62 18341879788862136711 +16945 1 18408322160037597001 +17492 89 18409168831289015522 +17804303 29 18342177769160977400 +19591789 44 17689155608496371882 +200 152 18059849571701279045 +20510252 161 18200876175717106889 +20602899 9 16343690033263516767 +20775438 99 16689586723654928687 +21267235 1 18410019852781998627 +21634736 98 18336549429705732348 +221490 88 18336270162289314888 +22182313 1 18059030383730206911 +2334 1 18266738163260325857 +23402539 116 18272359846128387301 +23557571 272 18343591724419432716 +23559900 14 18270114605399578266 +2748010 2 18124020493498205353 +335352 9 18266740190553676100 +34934 24 18335133151069975408 +350125 39 18411141342232357409 +4214541 1 18410292484790201496 +474 4 17386576885466524756 +4921388 177 16371016242629322451 +5104073 3 18411416211649289136 +54173680 148 18409450314664977129 +559249 180 18265327310049764634 +58051976 100 18409451375506321980 +69090 78 18341045216402456364 +7097593 13 17827060832514474650 +8809292 202 18335140907733413283 +90525 40 18272932730262003999 +9709674 26 18341898446237201902 + +> +403.71 +8.16 +2.84 +0.78 +7.37 +0.2 +-0.11 +-1 +0.37 +-2.5 +0.12 +-0.32 +-0.35 +0.09 + +> +911.481 + +> +212.7 + +> +2 +5 +10 + +$$$$ +6713966 + -OEChem-09031415243D + + 37 39 0 1 0 0 0 0 0999 V2000 + -1.4280 1.6482 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8504 -3.0069 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6654 2.0065 0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0153 0.0245 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4285 -0.6371 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5478 0.5232 0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7382 0.6857 -0.5684 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7617 -0.2620 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8717 -2.0207 0.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7798 -0.3371 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3965 -2.3489 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6592 -1.6782 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4517 2.0039 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7159 1.2456 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9930 -0.8134 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9674 0.4449 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6877 1.8757 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7112 -2.6623 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8554 3.3081 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5741 -0.5765 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2997 0.4378 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5253 0.5901 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7703 -0.5266 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6661 -2.1047 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2503 -2.1136 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5340 -3.4393 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9048 -0.3789 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9881 -0.5668 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0785 -1.8970 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3967 2.6598 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4487 -3.0844 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3187 -3.2861 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6333 -2.2124 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9835 -3.3166 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6134 4.0978 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0896 3.6318 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4056 3.2280 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 16 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 19 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 +M END +> +6713966 + +> +0.6 + +> +1 +2 + +> +19 +1 -0.43 +10 -0.12 +11 0.14 +12 -0.28 +13 -0.28 +14 0.66 +16 0.54 +17 -0.14 +18 0.14 +19 0.14 +2 -0.68 +3 -0.57 +30 0.15 +31 0.4 +4 -0.57 +6 0.28 +7 0.28 +8 0.06 +9 0.28 + +> +0.8 + +> +7 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +5 1 5 6 8 14 rings +5 7 10 13 16 17 rings +7 5 6 7 9 10 11 12 rings + +> +19 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +50 + +> +0066726E00000001 + +> +44.7131 + +> +35.573 + +> +10616163 171 18267027347809126667 +10967382 1 18410857684931790182 +11680986 33 18411145731367245466 +12011746 2 18410291389552396918 +12251169 10 18409163350688420178 +12382932 28 18411136905288144896 +13140716 1 18051134992752553803 +13380535 76 18412261765660167727 +13583140 156 17385995209254842963 +14178342 30 18338786935762579760 +14223421 5 18337398226706778227 +14790565 3 17764048873631034884 +15196674 1 18339924814011548138 +15442244 35 18339359665008607930 +15536298 74 18272089340403198182 +16945 1 18337963388325529983 +17492 89 18412544297642620559 +1813 80 17313381168271494310 +18186145 218 18129111043239936361 +192875 21 18268131231787255389 +193761 8 18411141376133107870 +19591789 44 17762905364194293606 +20510252 161 17766849694322886800 +20511035 2 18201716271293778534 +20559304 39 18408891766847507196 +20739085 24 17905638538841808513 +21267235 1 18410864282086329602 +21501502 16 18412546479237216455 +23184049 59 18266181630067341585 +2334 1 18338521828589631775 +23388829 49 18268701878232400335 +23419403 2 16757957439717540206 +23463225 33 18408885101147739696 +23559900 14 18198056078805432840 +2748010 2 18193843647568477247 +335352 9 18123471570601875175 +350125 39 18049446134402913020 +352729 6 18196096774727835223 +5104073 3 18339929195463526075 +57005193 9 18338786909744992183 +5939293 188 18268148652158673038 +7364860 26 18342181046405354766 +7832392 63 18411700967648904982 +9709674 26 18412268358567037319 + +> +367.53 +5.74 +3.56 +0.76 +2.01 +0.12 +-0.03 +-0.42 +1.07 +-0.72 +-0.5 +-0.1 +-0.07 +-0.5 + +> +793.443 + +> +203.3 + +> +2 +5 +10 + +$$$$ +6713958 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + -0.5151 -1.9409 0.9471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1793 -1.7885 -2.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5896 -2.7590 -2.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9663 -4.3984 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1307 0.7271 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0807 -3.2034 3.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1306 -1.8424 -0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4746 2.8637 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2218 4.2049 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1300 1.6149 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3672 -1.7623 -1.4858 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5780 -2.9667 -1.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2831 -1.8041 -0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2689 -3.1555 -0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2469 -3.1483 0.9817 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1175 -0.5448 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9216 -3.2254 2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5023 0.7022 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5098 -0.6343 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2786 1.8538 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2854 0.5200 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6727 1.7685 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6036 3.1552 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5086 1.9531 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1273 3.1288 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9825 1.8646 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7438 2.9236 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6224 0.7210 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1360 2.8394 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0146 0.6369 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7714 1.6961 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2468 -0.8627 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0358 -3.8726 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9394 -2.6793 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0146 -2.3652 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4434 -3.9986 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5818 -2.3683 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5018 -4.1454 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5824 -1.8092 -3.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1786 -3.5327 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3138 -5.1091 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3709 0.4528 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5910 -2.3832 3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3743 4.0832 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0937 -1.7085 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9412 3.6704 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2868 3.8217 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0580 -0.1123 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7144 3.6694 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5037 -0.2552 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4906 2.4351 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 40 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 41 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 43 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 45 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 46 1 0 0 0 0 + 9 23 2 0 0 0 0 + 10 31 1 0 0 0 0 + 10 51 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 42 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 44 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 47 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 48 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 49 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 50 1 0 0 0 0 +M END +> +6713958 + +> +0.8 + +> +1 +10 +13 +15 +16 +3 +11 +12 +8 +7 +5 +17 +20 +6 +9 +14 +19 +4 +18 +2 + +> +44 +1 -0.56 +10 -0.53 +11 0.28 +12 0.28 +13 0.42 +14 0.28 +15 0.28 +16 -0.14 +17 0.28 +18 0.08 +19 0.08 +2 -0.68 +20 0.09 +21 -0.15 +22 0.08 +23 0.47 +24 0.05 +25 -0.14 +26 0.03 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.68 +30 -0.15 +31 0.08 +39 0.4 +4 -0.68 +40 0.4 +41 0.4 +42 0.15 +43 0.4 +44 0.15 +45 0.45 +46 0.45 +47 0.15 +48 0.15 +49 0.15 +5 -0.16 +50 0.15 +51 0.45 +6 -0.68 +7 -0.53 +8 -0.53 +9 -0.57 + +> +4.2 + +> +18 +1 1 acceptor +1 10 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 donor +1 8 donor +1 9 acceptor +6 1 11 12 13 14 15 rings +6 16 18 19 20 21 22 rings +6 26 27 28 29 30 31 rings +6 5 18 20 23 24 25 rings + +> +31 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +57 + +> +0066726600000001 + +> +96.4004 + +> +91.4 + +> +10764073 3 17683824467962576755 +107951 10 18260272988008606490 +1100329 8 17475801948601034025 +11513181 2 17987792999696886935 +11578080 2 17242435141454637503 +12035759 4 17914302871321254679 +12156800 1 16736120095360834946 +12422481 6 17693341509963259122 +12539773 59 14962263997487659166 +12553582 1 17692526028569404812 +12788726 201 18339357578129451040 +13140716 1 18341336712192620305 +133893 2 18047442588072609781 +138480 1 17834396718222854218 +14251757 5 18048327927035893868 +14659021 117 17694482034243871016 +14790565 3 18339085989946331585 +14844126 61 17907570681988792248 +15274700 242 18192407849335391864 +15420108 30 17846229843319409247 +15664445 248 17622452640718622055 +15927050 60 18340771438576852437 +16719943 64 18409729608162415232 +19319366 153 17680421453677808680 +19591789 44 18268145534102424709 +20028762 73 17841437243832983679 +20642791 35 18124042234632980037 +20905425 154 18270402668302083845 +21133410 221 15961116882789350818 +21133410 230 17611798613627321714 +21133665 82 18411140239153366532 +21421861 104 18191872219273457401 +22311459 1 18412545444978994281 +23366157 5 17972607580075926857 +23419403 2 17335402272113317954 +23559900 14 17768246812866826181 +23728640 28 18055353801836316462 +24771293 8 16685671941793795793 +3178227 256 18122072172411613411 +3298306 158 18341898459116874708 +3383291 50 18123747814799477778 +3411729 13 18339929191158430721 +5265222 85 18269847578730327164 +5939293 188 17475793152396663844 +59755656 215 18411418419346809797 +6138700 20 18340487879918361742 + +> +579.27 +7.72 +6.1 +1.67 +6.29 +2.36 +-0.3 +-7 +0.18 +-0.08 +-0.88 +0.03 +2.81 +-0.46 + +> +1278.685 + +> +307.9 + +> +2 +5 +10 + +$$$$ +6713948 + -OEChem-09031415243D + + 93 99 0 1 0 0 0 0 0999 V2000 + -1.5090 1.3945 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4298 2.9512 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7935 -2.8701 0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1758 -0.5708 0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1191 -3.3805 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8035 -1.0074 -2.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6013 -3.2337 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 0.3031 1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4535 2.9846 1.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0568 1.2432 -3.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6234 0.6209 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0903 -0.6576 -1.5060 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9545 -0.5224 0.6802 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4636 1.0211 0.6261 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5145 -0.8050 1.3792 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7536 -0.6395 -0.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7389 0.5935 -1.0162 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7623 -0.0477 0.9092 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7116 0.2115 -0.6162 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2098 1.7142 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0152 0.9961 0.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9559 -1.5253 1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0292 -2.2888 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4168 -2.2704 0.7625 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9179 -0.9615 1.3361 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3792 -0.9135 -1.4545 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1429 0.3423 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7712 0.1937 1.4002 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5204 -2.2985 -0.7818 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4451 -1.2691 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5884 2.4385 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9654 -0.7944 -2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5846 1.7837 -2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3977 4.0570 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2724 -1.2554 -3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0944 -3.7978 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9380 0.2253 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0017 -4.5740 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4374 3.0128 -2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9567 4.3159 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2301 0.5626 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1545 1.3691 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5196 0.0737 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3684 1.6863 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7334 0.3910 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6577 1.1974 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4285 1.3552 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6412 -0.5655 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2650 -1.5777 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8524 0.9799 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9121 0.8814 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4939 1.9333 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7074 -1.4700 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0746 -2.7365 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6328 -2.9237 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9659 -1.0462 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4174 -0.6020 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1438 -0.0868 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0636 1.1783 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5272 0.5632 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5294 -2.6455 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8860 -1.7192 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9607 -1.7925 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6441 2.4303 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0478 3.0552 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6353 0.1412 -3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 -1.5533 -3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1027 -3.3146 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2596 -1.7249 -3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6033 -0.1766 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3668 4.2492 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0221 3.8873 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7658 4.9385 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1113 -1.5032 -4.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6568 -2.1540 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0449 -0.4809 -3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4961 -3.6101 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8390 -4.7964 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1594 -3.8021 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4228 -5.2201 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0619 -4.7375 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7597 -4.8744 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4435 2.7940 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9833 3.8220 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5089 3.3277 -3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0278 4.3294 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8058 4.6859 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4187 4.9683 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9481 1.7602 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8299 -0.5580 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0882 2.3141 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9593 0.0104 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6027 1.4444 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 68 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 69 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 70 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 33 2 0 0 0 0 + 11 37 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 47 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 48 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 49 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 50 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 51 1 0 0 0 0 + 19 26 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 28 1 0 0 0 0 + 21 31 1 0 0 0 0 + 22 30 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 56 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 60 1 0 0 0 0 + 29 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 30 63 1 0 0 0 0 + 31 64 1 0 0 0 0 + 31 65 1 0 0 0 0 + 32 35 1 0 0 0 0 + 32 66 1 0 0 0 0 + 32 67 1 0 0 0 0 + 33 39 1 0 0 0 0 + 34 71 1 0 0 0 0 + 34 72 1 0 0 0 0 + 34 73 1 0 0 0 0 + 35 74 1 0 0 0 0 + 35 75 1 0 0 0 0 + 35 76 1 0 0 0 0 + 36 77 1 0 0 0 0 + 36 78 1 0 0 0 0 + 36 79 1 0 0 0 0 + 37 41 1 0 0 0 0 + 38 80 1 0 0 0 0 + 38 81 1 0 0 0 0 + 38 82 1 0 0 0 0 + 39 83 1 0 0 0 0 + 39 84 1 0 0 0 0 + 39 85 1 0 0 0 0 + 40 86 1 0 0 0 0 + 40 87 1 0 0 0 0 + 40 88 1 0 0 0 0 + 41 42 2 0 0 0 0 + 41 43 1 0 0 0 0 + 42 44 1 0 0 0 0 + 42 89 1 0 0 0 0 + 43 45 2 0 0 0 0 + 43 90 1 0 0 0 0 + 44 46 2 0 0 0 0 + 44 91 1 0 0 0 0 + 45 46 1 0 0 0 0 + 45 92 1 0 0 0 0 + 46 93 1 0 0 0 0 +M END +> +6713948 + +> +1.2 + +> +1 +3 +2 + +> +45 +1 -0.43 +10 -0.57 +11 -0.57 +12 -0.81 +16 0.27 +19 0.28 +2 -0.56 +20 0.28 +22 0.28 +24 0.28 +25 0.28 +26 0.28 +27 0.27 +28 0.28 +29 0.28 +3 -0.56 +31 0.28 +32 0.27 +33 0.66 +34 0.28 +36 0.28 +37 0.63 +38 0.28 +39 0.06 +4 -0.43 +40 0.28 +41 0.09 +42 -0.15 +43 -0.15 +44 -0.15 +45 -0.15 +46 -0.15 +5 -0.68 +6 -0.68 +68 0.4 +69 0.4 +7 -0.56 +70 0.4 +8 -0.68 +89 0.15 +9 -0.56 +90 0.15 +91 0.15 +92 0.15 +93 0.15 + +> +13 + +> +18 +1 10 acceptor +1 11 acceptor +1 12 cation +1 2 acceptor +1 3 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 acceptor +1 8 donor +1 9 acceptor +6 13 14 21 22 28 30 rings +6 41 42 43 44 45 46 rings +8 12 13 14 16 17 20 21 27 rings +8 13 14 15 16 17 18 19 20 rings +8 15 18 19 23 24 25 26 29 rings + +> +46 + +> +12 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0066725C00000001 + +> +273.3035 + +> +92.732 + +> +11135609 12 16443061682352842298 +11488393 25 18050279268307434495 +11578080 2 18198051676390023904 +12422481 6 17313098678706393522 +12608794 3 18337652205371217495 +12788726 201 17458926858664571861 +13140716 1 18117278279326978784 +14068700 675 16269416794557734430 +15082195 135 16988565722945836833 +15131766 46 17983565588327399552 +15324884 4 18051726457120992718 +19319366 153 17676489436645732954 +20764821 26 17606112033887612884 +22149856 69 17605004628827702305 +23559900 14 17773620298322885590 +25223398 141 17313653846443364813 +513532 50 18201164251995345222 +5171179 24 17757267081705726499 +57527293 21 18190724518735248592 +6086070 43 18337684082708484203 +77296 10 16558758879948955757 + +> +877.11 +13.56 +4.44 +2.79 +19.07 +0.37 +-1.96 +-8.28 +4.6 +-3.53 +0.76 +-1.25 +0.31 +1 + +> +1908.453 + +> +469.3 + +> +2 +5 +10 + +$$$$ +6713947 + -OEChem-09031415243D + + 86 92 0 1 0 0 0 0 0999 V2000 + -1.4645 0.6804 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8928 2.4337 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2474 2.4723 1.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5597 -2.5381 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7882 -2.0644 4.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0985 -3.3342 -1.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6520 -1.8544 -2.4577 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.5841 2.9523 -0.6585 N 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2386 -1.3784 -1.0188 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.1041 -2.3253 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1928 -0.3178 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0508 -1.2176 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1740 -2.5720 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5426 -0.3152 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7621 -2.9949 -2.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4594 -0.6998 -3.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7686 0.6579 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1205 -2.4086 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4335 0.6209 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6673 1.5696 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0013 1.5485 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2396 -2.5150 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1505 2.0561 0.4516 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4820 -2.1811 2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8646 0.6093 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9434 2.6796 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4611 2.2622 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1345 0.1780 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2175 -2.3821 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6932 1.1393 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6138 1.6197 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5017 -2.0608 3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6065 2.6116 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8482 -2.1705 3.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3671 -0.3283 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6196 1.7290 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0695 -1.6327 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8608 -1.1438 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2734 4.1504 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3371 -2.0524 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8723 2.4037 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3250 3.4089 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0579 3.6730 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0951 3.3017 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1626 -4.2709 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2436 -0.9416 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1559 -3.1784 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3663 -2.6806 -3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9931 -1.6804 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2892 -0.5861 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9361 -3.5207 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1533 -2.7356 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7186 -2.7319 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0376 -3.9285 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9343 -3.1086 -4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0130 0.1814 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3907 -0.4688 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8269 -1.0298 -4.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4736 0.6289 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5214 -2.7192 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9899 1.9796 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5290 -2.0984 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1323 3.7249 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8543 2.1818 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3570 1.8711 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7999 2.9575 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3729 0.6159 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8677 1.5470 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8002 -1.8883 4.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3250 2.2760 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1962 -0.0443 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8141 1.1094 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0649 -1.4639 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5785 4.7900 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1688 3.8994 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6212 4.7708 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8088 2.3372 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0572 4.1191 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4345 3.5023 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1116 4.2219 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7887 4.2737 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1082 3.9186 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6664 -2.1652 3.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8142 -5.2476 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4462 -4.3541 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0284 -3.9742 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 31 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 43 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 70 1 0 0 0 0 + 4 29 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 34 1 0 0 0 0 + 5 83 1 0 0 0 0 + 6 40 1 0 0 0 0 + 6 45 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 46 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 47 1 0 0 0 0 + 10 48 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 49 1 0 0 0 0 + 12 50 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 51 1 0 0 0 0 + 13 52 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 53 1 0 0 0 0 + 15 54 1 0 0 0 0 + 15 55 1 0 0 0 0 + 16 56 1 0 0 0 0 + 16 57 1 0 0 0 0 + 16 58 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 59 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 29 1 0 0 0 0 + 22 60 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 61 1 0 0 0 0 + 24 32 2 0 0 0 0 + 24 62 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 35 2 0 0 0 0 + 26 33 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 65 1 0 0 0 0 + 27 66 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 38 2 0 0 0 0 + 29 34 2 0 0 0 0 + 30 67 1 0 0 0 0 + 30 68 1 0 0 0 0 + 31 36 1 0 0 0 0 + 31 41 2 0 0 0 0 + 32 34 1 0 0 0 0 + 32 69 1 0 0 0 0 + 33 36 2 0 0 0 0 + 33 42 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 71 1 0 0 0 0 + 36 72 1 0 0 0 0 + 37 40 2 0 0 0 0 + 38 40 1 0 0 0 0 + 38 73 1 0 0 0 0 + 39 74 1 0 0 0 0 + 39 75 1 0 0 0 0 + 39 76 1 0 0 0 0 + 41 44 1 0 0 0 0 + 41 77 1 0 0 0 0 + 42 44 2 0 0 0 0 + 42 78 1 0 0 0 0 + 43 79 1 0 0 0 0 + 43 80 1 0 0 0 0 + 43 81 1 0 0 0 0 + 44 82 1 0 0 0 0 + 45 84 1 0 0 0 0 + 45 85 1 0 0 0 0 + 45 86 1 0 0 0 0 +M CHG 1 7 1 +M END +> +6713947 + +> +1 + +> +4 +10 +1 +8 +9 +2 +6 +7 +3 +5 + +> +57 +1 -0.17 +10 0.5 +11 -0.14 +12 0.14 +13 0.14 +14 -0.14 +15 0.5 +16 0.5 +17 0.08 +18 -0.14 +19 -0.15 +2 -0.36 +20 0.08 +21 0.08 +22 -0.15 +23 0.41 +24 -0.15 +25 -0.14 +26 0.14 +27 0.27 +28 -0.14 +29 0.08 +3 -0.53 +30 0.14 +31 0.08 +32 -0.15 +33 -0.14 +34 0.08 +35 -0.15 +36 -0.15 +37 0.08 +38 -0.15 +39 0.27 +4 -0.17 +40 0.08 +41 -0.15 +42 -0.15 +43 0.28 +44 -0.15 +45 0.28 +5 -0.53 +59 0.15 +6 -0.36 +60 0.15 +62 0.15 +69 0.15 +7 -1.01 +70 0.45 +71 0.15 +72 0.15 +73 0.15 +77 0.15 +78 0.15 +8 -0.81 +82 0.15 +83 0.45 +9 0.65 + +> +4 + +> +14 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 acceptor +1 5 donor +1 6 acceptor +1 7 cation +1 8 cation +6 11 14 17 19 20 21 rings +6 18 22 24 29 32 34 rings +6 25 28 35 37 38 40 rings +6 31 33 36 41 42 44 rings +6 7 9 10 11 12 14 rings +6 8 23 25 27 28 30 rings + +> +45 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0066725B00000004 + +> +188.6807 + +> +71.094 + +> +10032420 55 17171531974095249152 +10675989 125 18260828159634492640 +11093857 51 17630594623301567967 +11285246 1 17978501259349635737 +11513181 2 18060142041551870046 +12107698 1 17975703792277798686 +13636023 20 17489300957997741334 +14117953 113 17698726900434861101 +14395042 70 15255304135520253296 +14400156 350 18054797175072573001 +14840074 17 18266750073948845413 +15001296 14 18411976928256872905 +15264996 163 17540541219588880052 +15297060 5 17561081359226132507 +15361156 5 18267884937358074596 +15968369 153 18270682090200174433 +19309040 13 18265637487902148212 +19319366 153 18040437646431130458 +20511986 3 18342172267440214581 +20764821 26 18114741637609179784 +20775438 99 18410849975708898942 +23516275 137 17841750393417944543 +354706 35 16611086080970562301 +437795 51 18042990717395440625 +469060 322 16298675005099882315 +46939830 39 14245080437164042689 +57527306 92 17901961741819823487 +6036956 94 17324934041033335348 +6523845 18 16878237359193086882 + +> +880.9 +11.98 +5.55 +3.15 +3.1 +0.82 +-0.59 +7.92 +4.61 +-2.86 +-0.22 +0.88 +-3.03 +-2.73 + +> +1938.551 + +> +474.1 + +> +2 +5 +10 + +$$$$ +6708818 + -OEChem-09031415243D + + 31 32 0 1 0 0 0 0 0999 V2000 + -1.6618 2.6608 0.4149 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3999 2.0178 -0.7324 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3218 1.6668 1.4184 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9378 0.1610 -0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9446 -0.0599 2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5683 2.3266 -1.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2606 -3.3225 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0293 -0.7468 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0196 -1.0335 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1318 -2.0260 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4518 -1.0680 -0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4032 -0.4847 0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0973 -1.2175 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9647 0.6802 -0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0880 1.2620 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6048 0.1872 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7466 -2.2072 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9305 0.3571 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8057 -0.8342 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5825 1.6808 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7775 -1.8792 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1252 -1.1318 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2304 -2.2636 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5066 -0.7423 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5120 1.4793 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5023 0.5183 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8949 1.6520 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0421 1.0459 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7366 0.4695 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7042 -2.8579 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8493 1.9673 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 17 2 0 0 0 0 + 8 19 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 28 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 +M END +> +6708818 + +> +0.6 + +> +1 +10 +15 +3 +19 +23 +11 +17 +16 +18 +14 +9 +2 +12 +21 +22 +20 +7 +6 +8 +4 +13 +5 + +> +23 +1 -0.34 +10 -0.49 +11 0.58 +12 0.28 +14 0.28 +15 0.28 +16 -0.04 +17 0.69 +18 -0.12 +19 0.62 +2 -0.34 +20 1.16 +28 0.15 +29 0.4 +3 -0.34 +30 0.37 +31 0.4 +4 -0.56 +5 -0.68 +6 -0.68 +7 -0.57 +8 -0.57 +9 -0.47 + +> +4 + +> +10 +1 10 donor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 acceptor +5 4 11 12 13 14 rings +6 9 10 16 17 18 19 rings + +> +20 + +> +2 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00665E5200000001 + +> +39.2969 + +> +50.752 + +> +10498660 4 18412548690882013261 +10759866 29 18260832617988964880 +10906281 52 18338531798205965755 +11132069 177 18338229354344276305 +11640471 11 17968949715770611748 +11725454 13 16735498669849704213 +12173636 292 18342452659952602775 +12553582 1 17836924873070362070 +12788726 201 18046906262416695938 +13140716 1 18126284142910532227 +13538477 17 18263919011495022110 +13965767 371 17976532811059929048 +14739800 52 18124861616184472160 +14787075 74 17391365373889143715 +14790565 3 18341629135109254225 +15042514 8 18268707397477320559 +15342168 16 18126581020146582889 +15669948 3 18268145546992725062 +16752209 62 18342733048292213223 +16945 1 18270958071734631022 +18186145 218 18129669569118547518 +20510252 161 18272655662100989515 +20715895 44 17828186715537107037 +21524375 3 18200588099243747727 +22149856 69 18128545869548874473 +22749437 52 18196926686847416457 +23048698 100 17676480679170063778 +23366157 5 18119254965000742255 +23402539 116 18129361830833936839 +23557571 272 17917438652170295052 +23558518 356 18336825286744426659 +23559900 14 18201726094353405286 +23598291 2 18113897144107296130 +23598294 1 18339082695489273962 +2748010 2 18197227940633945511 +350125 39 18270409265198348631 +474 4 18194404394552088505 +7097593 13 18116697548599654386 +7364860 26 17697314019203312727 +7615 1 18261379105406600182 +77492 1 18114174276655968130 +81228 2 18056755653255186123 + +> +350.46 +7.43 +2.82 +1.19 +2.27 +0.21 +-0.33 +-3.52 +-0.58 +-1.42 +0.6 +1.21 +-0.29 +-1.54 + +> +744.289 + +> +196.2 + +> +2 +5 +10 + +$$$$ +6604728 + -OEChem-09031415243D + + 32 34 0 0 0 0 0 0 0999 V2000 + -0.5967 1.0951 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1558 -3.3568 -0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8166 0.3271 -0.9514 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.2419 -0.5500 -0.8276 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.8068 -1.2496 1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4960 -0.4111 0.6575 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6694 0.5612 1.5756 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6192 -1.6665 -1.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4613 -0.6895 0.1442 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.5309 0.7813 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1842 1.2851 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8096 1.6297 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6084 -1.5095 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5062 1.9315 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4211 0.9220 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9433 0.1531 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8052 2.1567 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1355 -0.1934 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7233 0.4348 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2456 -0.3343 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8292 1.5624 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7450 -2.3053 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0365 -0.5740 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9762 -2.1045 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5691 -1.2112 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1398 2.2149 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1296 1.4065 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2790 0.0237 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6298 2.6481 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3891 0.5623 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5316 -0.8182 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9154 2.3903 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 23 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 21 2 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 17 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 31 1 0 0 0 0 + 21 32 1 0 0 0 0 +M CHG 3 3 -1 4 -1 9 1 +M END +> +6604728 + +> +0.8 + +> +2 +11 +13 +10 +14 +5 +9 +6 +7 +12 +4 +8 +3 +1 + +> +30 +1 -0.28 +10 0.05 +11 0.09 +12 0.05 +13 0.43 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.13 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.47 +22 0.72 +23 0.36 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.86 +30 0.15 +31 0.15 +32 0.06 +4 -0.52 +5 -0.52 +6 -0.38 +7 -0.49 +8 -0.66 +9 0.91 + +> +4.4 + +> +10 +1 1 acceptor +1 2 acceptor +1 4 acceptor +1 4 anion +1 5 acceptor +1 7 acceptor +1 8 donor +5 1 11 12 14 17 rings +5 6 8 13 22 23 rings +6 10 15 16 18 19 20 rings + +> +23 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0064C7B800000002 + +> +74.6337 + +> +50.828 + +> +10366900 7 17490153023300315433 +11045977 3 17774997994787180016 +11046707 91 18410012139089287368 +11552529 35 17989203776215591210 +11578080 2 18264472053133686109 +12553582 1 18113899381236807009 +12596602 18 13110959829588057294 +12633257 1 17775017807423557961 +12788726 201 17969769805374352833 +13583140 156 15984822610136797241 +13994607 96 10231755604619514253 +15537594 2 18114188522914822426 +16752209 62 18262503832776951425 +17349148 13 17095521808013360552 +17857418 61 18333445431329325282 +18186145 218 14779542426335010989 +18927931 339 18041291975861411858 +19862831 5 16660359298646852128 +200 152 17676206862093908524 +20775438 99 16613048700890428535 +20775530 9 17551516969395508647 +23402539 116 17531251621660033572 +23559900 14 18271516610825354440 +23728640 28 18270975604497801083 +3027735 51 18270386210404436151 +339767 52 18335412487116205098 +397830 11 18200291296678492026 +4325135 7 18411981403871394436 +559249 180 18115018589600341832 +602551 16 18273216400410068714 +6126387 218 12252166469848934312 +7495541 125 18202844370967701400 +7970288 3 18115879661956349331 + +> +424.06 +11.41 +2.42 +1.42 +13.82 +1.11 +-0.16 +5.08 +0.1 +-2.58 +0.52 +-0.35 +-0.18 +-1.27 + +> +937.066 + +> +229.7 + +> +2 +5 +10 + +$$$$ +6604471 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + -4.3780 -0.3562 -0.8163 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2841 1.0761 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3956 -0.9505 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7165 1.0148 -0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4478 -0.9413 0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0527 0.8153 -0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4000 0.2276 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0826 -0.9880 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7696 1.0157 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6344 -0.5891 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7496 0.4672 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8205 -2.0382 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1803 -1.8203 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7944 0.2725 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2385 1.3948 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4365 0.6197 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2473 0.1947 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5863 0.5853 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1686 1.8877 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0777 1.4290 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7391 1.9731 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4773 -2.9984 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8775 -2.6352 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4726 1.6996 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9025 0.5668 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4812 2.2402 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3646 0.4657 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9669 -0.2887 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7371 1.4179 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1220 1.7788 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6216 0.3068 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3078 1.3876 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8468 -0.2669 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 14 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 +M END +> +6604471 + +> +0.6 + +> +1 +14 +12 +3 +5 +8 +9 +16 +7 +4 +13 +2 +11 +17 +6 +18 +15 +10 + +> +21 +1 -0.33 +10 0.1 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.25 +17 0.78 +18 0.28 +2 -0.43 +20 0.15 +21 0.27 +22 0.15 +23 0.15 +3 -0.57 +30 0.37 +4 0.03 +5 -0.57 +6 -0.49 +7 -0.15 +8 0.23 +9 0.23 + +> +5 + +> +6 +1 3 acceptor +1 4 donor +1 6 donor +3 9 15 16 hydrophobe +5 4 5 7 8 14 rings +6 7 8 10 11 12 13 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0064C6B700000001 + +> +34.2801 + +> +30.589 + +> +106641 1 18113624512705579769 +11089746 13 17917706915785652016 +117890 112 18201999941262326544 +12236239 1 18273210877150555031 +12616971 3 17167862010856901054 +12670543 26 12175628347750456561 +13533116 47 18059853905661235106 +13675066 3 17312820485105776494 +14251764 18 18408318908346518178 +15048467 5 18343581836935433176 +15209294 21 18343303648035861465 +15716309 27 13406794428110105000 +18222031 100 10879990242295485398 +18769570 83 17203613644677100393 +19489759 90 16773798099654652507 +20281389 69 18411134731818791944 +20621476 66 18411704287447699708 +20621476 8 18411982425914913820 +20645477 56 18260823813100338540 +20871999 31 11599732744550602835 +21150785 3 13686292491704421048 +21236236 1 18339078293781220335 +21637258 2 13479137934284747129 +22182313 1 17823975632903882871 +22224240 67 18113902659135344467 +23198884 109 16415201157053225777 +23402539 116 18130782378054827469 +23536379 177 17060340708167056798 +23559900 14 18339917234227753008 +270888 7 17487069869118466201 +2838139 119 17132115728091745329 +2916195 48 18201996655317069633 +293599 30 18411981351782732029 +300161 21 18272929432106668602 +5104073 3 18115582794185374256 +542803 24 18131068251420816852 +59755656 520 18411132541976275903 +7226269 152 18202003218064235793 + +> +347.6 +13.96 +1.57 +0.94 +10.29 +0.58 +-0.22 +-6.98 +-2.49 +-0.92 +-0.13 +-0.97 +-0.11 +-0.61 + +> +717.267 + +> +202 + +> +2 +5 +10 + +$$$$ +6426742 + -OEChem-09031415243D + + 46 49 0 1 0 0 0 0 0999 V2000 + -2.0789 -1.0511 2.5693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8939 0.3864 -1.9108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2268 1.7173 0.2766 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3142 -1.9923 -1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9620 0.0591 -0.5654 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.9771 -2.1356 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1652 -0.2943 -1.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7701 2.9793 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2102 -0.5929 -0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5001 1.0938 -0.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5764 1.8569 1.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0307 0.8158 -1.3061 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6350 0.1881 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9730 -0.9193 0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5887 0.4620 -1.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9303 -0.9670 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7785 0.5139 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3852 -0.1811 2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4504 -1.0054 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8272 0.6535 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7984 1.3676 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9611 0.8964 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7000 2.6646 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5264 -0.4258 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7410 3.7483 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1819 -1.3874 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4216 -0.7541 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7289 -2.6687 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9687 -2.0355 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6223 -2.9927 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6811 1.1467 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6323 -1.8945 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4101 0.5213 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4547 1.2249 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1113 -0.3912 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 0.9591 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5739 -1.0783 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1046 0.6196 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5141 -0.3928 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7388 1.8203 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2173 4.7260 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0993 3.6971 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3568 3.7148 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4700 -3.4273 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6665 -2.3055 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0481 -3.9904 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 19 1 0 0 0 0 + 6 19 2 0 0 0 0 + 7 20 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 22 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 27 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 29 2 0 0 0 0 + 28 30 2 0 0 0 0 + 28 44 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 45 1 0 0 0 0 + 30 46 1 0 0 0 0 +M CHG 1 5 -1 +M END +> +6426742 + +> +0.8 + +> +6 +1 +14 +18 +20 +22 +5 +13 +21 +11 +15 +2 +7 +17 +3 +23 +19 +4 +9 +12 +16 +8 +10 + +> +32 +1 -0.18 +10 -0.65 +11 -0.41 +12 0.44 +13 0.23 +14 0.19 +15 0.28 +16 0.58 +19 0.91 +2 -0.18 +20 0.72 +21 -0.09 +22 0.23 +23 -0.04 +24 0.05 +25 0.18 +26 0.18 +27 0.18 +28 -0.15 +29 -0.15 +3 -0.45 +30 -0.15 +4 -0.57 +40 0.37 +44 0.15 +45 0.15 +46 0.15 +5 -0.9 +6 -0.9 +7 -0.57 +8 -0.02 +9 -0.59 + +> +5.8 + +> +11 +1 10 donor +1 11 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +3 13 17 18 hydrophobe +3 5 6 19 anion +5 8 11 21 22 23 rings +6 24 26 27 28 29 30 rings +7 3 9 12 13 14 15 16 rings + +> +30 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0062107600000006 + +> +79.0908 + +> +55.877 + +> +10366900 7 18343014458886352496 +10675989 125 8068935968145417454 +11135926 11 13118281413805122936 +11545043 162 18201720613811338474 +11578080 2 16773806874958836017 +11720765 8 10810990390717174560 +12166972 35 17749391524375181575 +12363563 72 18337681922418756273 +12553582 1 18123778549653493495 +12596602 18 18113611326971481336 +12633257 1 18261404307826741961 +13224815 77 18131077047239565141 +13583140 156 17632294532127579695 +13782708 43 17917716777716600278 +14081887 123 18340491079969645057 +14178342 30 18338527321958311685 +14848178 5 18187924036073844123 +14950920 106 17346605209015736979 +151778 21 10087102729255932977 +15183329 4 9151176433255295780 +17349148 13 18041001756183788503 +18927931 339 18343029882398970439 +20511986 3 17096064974777437683 +20626108 58 17750509753512378157 +20775438 99 16967161796846444579 +21033648 29 17417235547124759368 +21304303 282 17974263458290190981 +22122407 14 15554170281310899009 +23559900 14 18335134327912464261 +23572383 38 18336818788426674623 +3004659 81 17822289123668925895 +339767 52 17603860130852319866 +3459 110 17703796911506085395 +392239 28 18342746242605878243 +463206 1 16298376976796337081 +5081480 168 13541372426995295120 +508706 21 18270126707773633734 +5104073 3 18202285792679038424 +57527585 103 17024907864068749219 +5924683 9 18411422786980292415 +7226269 152 18261669286525048517 + +> +580.69 +12.67 +3.15 +2.01 +7.74 +1.37 +0.59 +-7.17 +-0.06 +-3.08 +0.62 +0.1 +-0.26 +0.41 + +> +1236.651 + +> +328.2 + +> +2 +5 +10 + +$$$$ +6426741 + -OEChem-09031415243D + + 46 49 0 1 0 0 0 0 0999 V2000 + -2.3566 1.0276 -2.4662 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0691 -1.7144 -0.2637 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1691 2.0157 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8154 -0.0172 0.4553 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.7957 2.1601 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2772 0.3194 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9354 -3.0324 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0715 0.6266 0.9123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3747 -1.0774 1.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7537 -1.9195 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9125 -0.7739 1.3006 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4373 -0.2083 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7970 0.9274 -0.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4802 -0.4193 1.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7977 0.9994 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5545 -0.5513 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1617 0.1315 -2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2833 1.0321 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 -0.6441 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9430 -1.3859 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1255 -0.9374 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8456 -2.6909 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6982 0.3824 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8716 -3.7614 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4150 1.3469 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5597 0.6846 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9930 2.6134 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1378 1.9509 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8544 2.9154 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5887 -1.0794 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4385 1.8904 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3336 -0.4520 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2137 -1.2841 -3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8654 0.3422 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4441 -0.9781 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3262 1.0143 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8667 -0.6886 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3076 0.3537 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5992 -1.8193 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3444 -4.7453 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0525 -3.7227 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4579 -3.6991 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7925 -0.0539 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7833 3.3767 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8084 2.1863 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3045 3.9014 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 19 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 21 2 0 0 0 0 + 11 14 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 26 2 0 0 0 0 + 24 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 26 43 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 44 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 45 1 0 0 0 0 + 29 46 1 0 0 0 0 +M CHG 1 4 -1 +M END +> +6426741 + +> +0.8 + +> +10 +62 +23 +37 +66 +67 +42 +59 +14 +57 +28 +31 +44 +55 +29 +65 +34 +56 +61 +36 +53 +60 +22 +2 +27 +45 +40 +54 +64 +52 +6 +30 +39 +49 +21 +35 +18 +63 +26 +58 +15 +43 +25 +46 +1 +19 +50 +41 +32 +47 +51 +16 +3 +13 +48 +24 +17 +33 +5 +7 +38 +11 +8 +12 +9 +4 +20 + +> +32 +1 -0.18 +10 -0.41 +11 0.44 +12 0.23 +13 0.19 +14 0.28 +15 0.58 +18 0.91 +19 0.72 +2 -0.45 +20 -0.09 +21 0.23 +22 -0.04 +23 0.05 +24 0.18 +25 0.18 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +39 0.37 +4 -0.9 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +5 -0.9 +6 -0.57 +7 -0.02 +8 -0.59 +9 -0.65 + +> +5.8 + +> +11 +1 10 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 9 donor +3 12 16 17 hydrophobe +3 4 5 18 anion +5 7 10 20 21 22 rings +6 23 25 26 27 28 29 rings +7 2 8 11 12 13 14 15 rings + +> +29 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +006210750000000A + +> +76.8705 + +> +55.877 + +> +10165383 225 18341333302167376713 +105312 117 18411982429888134103 +10675989 125 18054513512817227056 +107951 10 18273497849780623207 +11720765 8 17839748063223321462 +12422481 6 17387674047530444146 +12553582 1 14836411349656506366 +12788726 201 18116421734511588059 +12895837 130 18116163323287392204 +13224815 77 13262396652529068646 +13617811 41 18263921211035385655 +13690498 29 17986107637281878175 +13761468 95 17751635447182351900 +13944108 23 17474098801048485777 +14251757 17 18060702771318279003 +14251757 5 18342459244311924145 +14251764 38 18117844523906055388 +14341114 328 16009047055021386581 +14713325 29 18261958548166950651 +14790565 3 18125164835979183017 +14840074 17 17676776392522641045 +14848178 5 11167646669140650313 +151778 21 18190459355432177223 +15183329 4 18408880724919040986 +15463212 79 18260820540246082067 +15664445 248 16897938756531920943 +17349148 13 11959726088341504337 +17980427 23 17531531005309457684 +18608769 82 18340491183466202403 +19319366 153 17749103344917306737 +21033650 10 18261126179151294082 +21756936 100 17676489457877456617 +21864079 5 16515955974210467767 +22122407 14 15719382932971119839 +22393880 68 18272091617221265782 +23557571 272 18271245035747721642 +23559900 14 18060138687847374058 +312425 83 18264510501695627396 +350125 39 18412260658376081835 +3729539 64 17910692963930565967 +4098825 35 18412270523525596510 +46194498 28 17986673877232501716 +469060 322 16588306120499663345 +508706 21 18342458183476062239 +5161694 15 18060421304704545559 +5252454 2 18335974273460238217 +5283173 99 18340767134908936720 +5895379 119 18187089502806635004 +7399639 24 17339545412488848089 +7808743 9 18408319995152514345 + +> +558.24 +12.25 +3.23 +1.9 +5.3 +1.85 +0.7 +-7.98 +1.43 +-3.32 +0.27 +0.6 +-0.35 +0.05 + +> +1196.509 + +> +312.8 + +> +2 +5 +10 + +$$$$ +6426689 + -OEChem-09031415243D + + 80 87 0 1 0 0 0 0 0999 V2000 + -0.9473 -1.8243 -1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1189 0.4874 -0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4382 1.2728 -1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7312 -2.5220 1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8470 -2.9355 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7211 -1.0013 -0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7640 0.3430 -2.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5559 -2.4610 0.3460 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1230 -2.0858 0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9077 3.0813 0.7272 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6734 -0.6045 -2.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8313 -0.7008 -1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6799 -0.1763 -0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9674 -1.0655 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9976 -0.1459 -3.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9401 -0.2351 0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9771 -2.5125 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3947 -1.7584 1.3787 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6996 -0.3000 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0522 1.0555 -3.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1850 0.3685 -4.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4561 0.5322 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2581 -2.0625 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6600 -2.6134 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9744 -0.4779 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0561 1.2741 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7419 0.7368 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4466 -2.3353 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2624 1.7215 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2149 0.9729 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9495 -4.0102 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6825 -3.3860 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6948 3.0282 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2790 2.2203 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2315 1.8398 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0514 1.1122 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9356 3.9838 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7167 3.5482 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7513 2.2152 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5457 0.3514 2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9663 2.5636 1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7609 0.6997 3.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4710 1.8057 2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1480 -1.5785 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1928 -0.5356 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5063 -1.0557 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4624 -0.9564 -4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2969 0.6787 -3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7081 -0.9764 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8959 -1.7852 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7744 0.2459 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1254 0.1824 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1208 1.0132 -3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7616 2.1018 -3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8894 1.0422 -5.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7268 -0.4779 -5.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3629 -3.6666 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1821 -2.3572 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9283 -1.0152 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5766 -0.5893 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0845 -1.5509 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0937 0.2996 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2156 1.6417 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1404 -4.3116 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8775 -4.3344 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8544 -4.5711 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6792 0.8098 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3239 -4.4215 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2770 -3.2458 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3417 -3.2776 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3264 1.9312 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1546 1.6987 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4807 3.9087 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2634 5.0124 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0939 4.2638 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3447 2.8648 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0017 -0.5134 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5109 3.4350 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1538 0.1099 4.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4151 2.0792 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 67 1 0 0 0 0 + 3 22 2 0 0 0 0 + 4 23 2 0 0 0 0 + 5 28 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 61 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 73 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 44 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 46 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 47 1 0 0 0 0 + 15 48 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 49 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 19 52 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 21 55 1 0 0 0 0 + 21 56 1 0 0 0 0 + 24 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 26 29 2 0 0 0 0 + 26 34 1 0 0 0 0 + 27 36 1 0 0 0 0 + 27 62 1 0 0 0 0 + 27 63 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 33 1 0 0 0 0 + 30 35 2 0 0 0 0 + 31 64 1 0 0 0 0 + 31 65 1 0 0 0 0 + 31 66 1 0 0 0 0 + 32 68 1 0 0 0 0 + 32 69 1 0 0 0 0 + 32 70 1 0 0 0 0 + 33 37 2 0 0 0 0 + 34 38 2 0 0 0 0 + 34 71 1 0 0 0 0 + 35 72 1 0 0 0 0 + 36 39 2 0 0 0 0 + 36 40 1 0 0 0 0 + 37 38 1 0 0 0 0 + 37 74 1 0 0 0 0 + 38 75 1 0 0 0 0 + 39 41 1 0 0 0 0 + 39 76 1 0 0 0 0 + 40 42 2 0 0 0 0 + 40 77 1 0 0 0 0 + 41 43 2 0 0 0 0 + 41 78 1 0 0 0 0 + 42 43 1 0 0 0 0 + 42 79 1 0 0 0 0 + 43 80 1 0 0 0 0 +M END +> +6426689 + +> +1 + +> +1 +70 +66 +67 +10 +18 +51 +76 +2 +39 +59 +50 +75 +42 +43 +49 +62 +20 +64 +31 +15 +37 +47 +65 +57 +63 +58 +52 +3 +44 +19 +7 +55 +46 +29 +71 +4 +41 +77 +34 +9 +12 +26 +21 +72 +69 +32 +16 +61 +27 +6 +5 +22 +48 +74 +30 +56 +68 +13 +45 +11 +35 +8 +53 +60 +40 +25 +24 +73 +33 +17 +54 +14 +36 +38 +28 +23 + +> +50 +1 -0.56 +10 0.03 +11 0.3 +12 0.86 +13 0.14 +14 0.27 +16 0.36 +17 0.64 +18 0.06 +2 -0.68 +20 0.3 +22 0.57 +23 0.57 +24 0.27 +25 0.18 +26 -0.14 +27 0.14 +28 0.57 +3 -0.57 +30 -0.18 +32 0.27 +33 -0.15 +34 -0.15 +35 -0.3 +36 -0.14 +37 -0.15 +38 -0.15 +39 -0.15 +4 -0.57 +40 -0.15 +41 -0.15 +42 -0.15 +43 -0.15 +5 -0.57 +6 -0.66 +61 0.37 +67 0.4 +7 -0.66 +71 0.15 +72 0.15 +73 0.27 +74 0.15 +75 0.15 +76 0.15 +77 0.15 +78 0.15 +79 0.15 +8 -0.81 +80 0.15 +9 -0.73 + +> +7.2 + +> +18 +1 1 acceptor +1 10 cation +1 10 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 8 cation +1 9 donor +5 1 6 12 17 23 rings +5 10 29 30 33 35 rings +5 7 11 15 20 21 rings +6 13 14 25 26 29 30 rings +6 26 29 33 34 37 38 rings +6 36 39 40 41 42 43 rings +6 6 7 11 12 16 22 rings +6 8 13 14 18 19 24 rings + +> +43 + +> +6 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0062104100000001 + +> +124.9799 + +> +91.851 + +> +10319926 262 16226045540012572487 +11135926 11 18408880772491125020 +11399510 152 16515958173202218280 +11443803 9 17418097612124255725 +11475781 23 14548731755589039547 +12061779 8 18060425728574251840 +12422481 6 17603879909593046631 +13627175 23 18272087189125632601 +14394314 77 18272093798680265201 +14705955 166 17241051981655214393 +15324884 4 17314785184153480623 +15484559 13 16034636744775107341 +15513586 35 17536874742840712488 +19304152 47 16660633086011664668 +19309040 13 18059866090140108374 +19319366 153 17987242136119344907 +20691028 202 18343304772879502304 +21033648 144 18261096496516852126 +21033650 10 16630516380137462911 +21223535 225 18273219673470930972 +21814621 53 16734091355037300592 +22122407 14 18191291681629516597 +23569914 152 10733940914761653817 +25269216 80 16343415207096743741 +3552219 110 18121497127672732527 +3610482 184 17632859732733391969 +394071 54 18410571756738664358 +397830 11 18114758079050035395 +4112364 45 18200046032191498409 +437795 70 13758081744975895691 +4756261 7 18118140262896346411 +57724786 102 18412262818280687202 +6636735 143 17385725777698791929 + +> +830.67 +20.08 +4.47 +3.62 +0.76 +0.39 +3.5 +-17.17 +-13.98 +6.52 +-0.69 +-9.76 +-1.12 +-3.32 + +> +1856.14 + +> +434 + +> +2 +5 +10 + +$$$$ +6420080 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + 4.1448 1.5478 1.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4719 1.7108 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2785 0.0162 -0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7963 -0.3499 -1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5670 -1.1356 -0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8515 -0.5734 0.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4427 -1.1809 0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4929 0.5632 -0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0510 1.3795 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1815 -1.9367 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5492 1.7694 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5730 -2.3657 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6991 0.8794 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9971 -1.5352 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8450 -0.3218 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8162 -1.2303 -2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7817 0.7004 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2175 1.6702 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1336 -0.5903 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8229 0.7721 0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9216 0.2106 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1251 0.1421 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8421 -1.8362 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5655 -0.1538 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3792 -1.6134 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5061 2.1896 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2370 1.3653 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3980 -2.8330 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2528 -1.3551 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7964 2.4269 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6853 2.3847 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0513 -2.8996 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4993 -3.0939 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1856 1.5563 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5875 0.5263 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7593 -2.2385 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2736 -2.1198 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9707 0.1247 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3149 -0.9486 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5039 -0.6477 -3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8225 -1.6123 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1452 -2.0915 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9742 2.3902 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4319 2.2885 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1238 -0.4073 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1067 -0.9667 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7541 0.3266 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0912 -0.1005 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6651 -0.5940 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3933 1.0772 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3236 1.9458 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 51 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 +M END +> +6420080 + +> +0.6 + +> +1 +4 +3 +2 + +> +7 +1 -0.68 +17 0.45 +19 0.06 +2 -0.57 +20 0.28 +51 0.4 +8 0.06 + +> +2 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +5 6 8 14 17 19 rings +6 3 4 5 7 10 12 rings +6 3 5 6 8 9 11 rings +6 4 7 13 15 18 20 rings + +> +21 + +> +6 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0061F67000000001 + +> +79.8179 + +> +35.658 + +> +10646746 165 18410580556504291529 +10948715 1 17845925346948713850 +11132069 177 18186522103140416019 +11543360 7 16272206405511686813 +12403814 3 17095527305666139605 +12553582 1 17968393294294041645 +12633257 1 18187352255873514352 +12892183 10 16515951658127362380 +13134695 92 17916304927529631366 +13140716 1 18187929426342307515 +13224815 77 18335422365656770759 +13296908 3 18339935843767106839 +13544653 18 13046206270340744024 +13583140 156 15864337086556630980 +14081887 123 18410293622919566545 +14178342 30 18259989266716215563 +14223421 5 18261952925463350758 +14341114 328 17895472634983502424 +14787075 74 18127978718236021057 +15375358 24 18408601448902392733 +15536298 74 18409454648018219659 +16945 1 18041841688514818911 +17349148 13 17458902742676385771 +1813 80 15193064193198092284 +18186145 218 18261682484352588879 +19786989 88 17418371381043115406 +20559304 39 17968106256939108726 +20715895 44 17242432951132307229 +21452121 103 18130787811378243792 +21756936 100 18051406564358216484 +22854114 111 18113345188795451023 +23419403 2 15879185845213780033 +23557571 272 18341064006926704311 +23559900 14 18336558113992377102 +2748010 2 18187653457397567127 +2838139 119 17273682351636633488 +296302 2 18131630092977276721 +34934 24 18343301457666019477 +3797600 57 16157692359578262090 +394222 165 16590302902087404836 +427121 178 18412547626177971258 +474 4 18341328967770044600 +49207404 50 18261118503501567058 +495365 180 18059573525489260661 +5104073 3 18261683571522536873 +58807428 26 18041271110667968290 +633830 44 18341898497602645348 +7364860 26 18266743480773216958 +7808743 9 18121225548057636624 +90316 7 17095242514748174253 + +> +420.43 +7.62 +2.11 +1.67 +2.78 +0.41 +-0.53 +-2.45 +2.83 +-0.26 +0.32 +-1.18 +-0.03 +0.67 + +> +894.741 + +> +232.8 + +> +2 +5 +10 + +$$$$ +6420049 + -OEChem-09031415243D + + 29 30 0 1 0 0 0 0 0999 V2000 + 1.3636 0.7418 -0.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8825 -2.5453 0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2447 -1.5134 -0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4364 2.6390 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6515 -1.9616 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8402 -0.0539 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1731 -0.4620 -0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4000 1.5122 0.6258 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7059 1.0820 0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0882 -1.1497 0.8330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5533 -0.7637 0.8008 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4457 0.6956 0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5398 -0.4256 -0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6936 1.2875 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8800 -0.8888 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1871 1.1279 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4102 0.6779 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6238 -0.7785 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0670 -0.9016 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6273 -1.0437 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1273 1.3151 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9753 0.7667 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5377 1.2607 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3394 -2.9505 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1838 -2.4509 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3490 1.7523 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6787 2.6468 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9136 1.9620 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4902 0.5118 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 17 2 0 0 0 0 + 8 16 2 0 0 0 0 + 8 17 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 16 26 1 0 0 0 0 +M END +> +6420049 + +> +0.6 + +> +1 +15 +17 +18 +13 +12 +4 +11 +3 +7 +14 +16 +9 +2 +10 +6 +8 +5 + +> +23 +1 -0.56 +10 0.28 +11 0.28 +12 0.28 +13 0.58 +14 0.28 +15 0.84 +16 0.45 +17 0.71 +2 -0.68 +24 0.4 +25 0.4 +26 0.06 +27 0.4 +28 0.4 +29 0.4 +3 -0.68 +4 -0.68 +5 -0.57 +6 -0.42 +7 -0.66 +8 -0.66 +9 -0.85 + +> +3 + +> +12 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 7 donor +1 9 donor +5 1 10 11 12 13 rings +6 6 7 8 15 16 17 rings + +> +17 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0061F65100000001 + +> +49.1332 + +> +60.961 + +> +10980938 120 18335980891604128984 +12251169 10 18340199679007119106 +12346645 44 18336826493539883780 +12491281 212 18337390560284977034 +12932764 1 17749380425863105806 +13538477 17 18343575257245839879 +14115302 16 17917989438903045106 +14787075 74 17829328330364957107 +15279307 12 18412822486472827895 +15342168 16 17822582731849308724 +15536298 74 18342457032730326748 +15669948 3 18059849623172289111 +15775835 57 18412829100685456073 +16945 1 18190728748460058482 +18186145 218 18334289873059485918 +19422 9 18341890801000229519 +201361 129 18409167679909966072 +20559304 39 18267582416523596066 +21501502 16 18341606053469357918 +21524375 3 18263075686392801616 +22445834 79 18192144902372907067 +2255824 54 18334574608127754050 +22854114 111 18334857195031281520 +23048698 100 18409168779516740793 +23236772 104 18337668719441420595 +23402539 116 17488447608062518221 +23419403 2 15943168995604381771 +23557571 272 16629383934520781634 +23559900 14 17775011150382491734 +23598291 2 18341323435772624183 +4340502 62 17676211277915959577 +474 4 18115027523406955532 +5104073 3 18411135840199546739 +57096353 35 18270109248799777205 +633830 44 18336829792312027516 +7364860 26 18270119007192560414 +77492 1 18411970373603756311 +9981440 41 17906726257143355440 +9999458 23 18262244313314511398 + +> +300.58 +6.95 +2.2 +0.89 +2.57 +0.15 +-0.01 +-3.26 +0.04 +-1.28 +-0.08 +-0.01 +0.19 +-1.15 + +> +634.678 + +> +167.3 + +> +2 +5 +10 + +$$$$ +6420045 + -OEChem-09031415243D + + 79 80 0 1 0 0 0 0 0999 V2000 + -2.4587 1.4053 1.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6694 -0.4632 2.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7829 -2.7042 0.8306 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2577 -1.3302 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5183 -2.0841 3.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7324 3.0713 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3145 -1.7938 1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7081 1.1013 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3957 3.4147 -3.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3437 -1.8154 0.6028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9384 2.6483 -1.8669 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0127 -0.7093 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4013 0.5572 1.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0072 -0.3741 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4863 0.2600 2.4945 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6780 -1.6343 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9337 -1.6069 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6935 -1.2920 -2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4833 -3.4103 0.7948 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5739 -2.6008 1.5398 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0226 1.5326 3.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3981 -2.5492 -2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9297 -1.6856 2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2430 -4.7549 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4431 -2.2595 -3.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5064 2.6456 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6507 3.4289 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2070 4.5111 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1280 -3.5082 -4.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6679 -1.4748 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3229 5.2888 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7374 3.9045 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3115 -0.6409 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8084 0.6190 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4356 -1.1348 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4292 1.3847 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0564 -0.3692 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5533 0.8906 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4352 3.5318 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5629 -1.2628 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7744 1.0386 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5013 0.1541 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7848 0.2989 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0523 -0.3178 3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9370 -2.3261 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1859 -2.1582 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4404 -0.5928 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1868 -0.7886 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7631 -3.6049 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2773 -3.2636 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7316 1.2831 3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7918 2.1165 3.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5636 2.1619 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6496 -3.2430 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8852 -3.0617 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0954 -4.6225 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5481 -5.3068 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1498 -5.3674 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9649 -1.7354 -4.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2049 -1.5828 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8786 -1.4629 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2826 3.8805 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4551 2.7287 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4035 5.2141 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3997 -4.1913 -4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8627 -3.2417 -5.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6489 -4.0399 -3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7068 6.0853 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9527 5.7547 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1601 4.6340 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5189 3.1627 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9458 3.4146 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1680 4.6822 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8364 -2.1156 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9314 -0.7552 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0877 1.4232 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4234 0.4895 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1169 2.9540 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8133 4.4432 -2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 23 2 0 0 0 0 + 6 26 2 0 0 0 0 + 7 30 2 0 0 0 0 + 8 34 1 0 0 0 0 + 8 77 1 0 0 0 0 + 9 39 2 0 0 0 0 + 10 20 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 61 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 78 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 24 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 62 1 0 0 0 0 + 27 63 1 0 0 0 0 + 28 31 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 64 1 0 0 0 0 + 29 65 1 0 0 0 0 + 29 66 1 0 0 0 0 + 29 67 1 0 0 0 0 + 30 33 1 0 0 0 0 + 31 68 1 0 0 0 0 + 31 69 1 0 0 0 0 + 31 70 1 0 0 0 0 + 32 71 1 0 0 0 0 + 32 72 1 0 0 0 0 + 32 73 1 0 0 0 0 + 33 34 2 0 0 0 0 + 33 35 1 0 0 0 0 + 34 36 1 0 0 0 0 + 35 37 2 0 0 0 0 + 35 74 1 0 0 0 0 + 36 38 2 0 0 0 0 + 37 38 1 0 0 0 0 + 37 75 1 0 0 0 0 + 38 76 1 0 0 0 0 + 39 79 1 0 0 0 0 +M END +> +6420045 + +> +1.4 + +> +1 +51 +35 +53 +33 +37 +47 +25 +29 +6 +44 +22 +12 +42 +48 +39 +55 +3 +43 +45 +26 +10 +52 +14 +20 +5 +27 +57 +41 +28 +24 +30 +54 +56 +31 +38 +16 +4 +49 +21 +46 +40 +17 +23 +34 +19 +8 +50 +15 +32 +9 +18 +7 +11 +2 +13 +36 + +> +35 +1 -0.43 +10 -0.73 +11 -0.55 +12 0.06 +13 0.28 +15 0.28 +17 0.66 +19 0.28 +2 -0.43 +20 0.36 +23 0.66 +26 0.66 +27 0.06 +3 -0.43 +30 0.54 +33 0.09 +34 0.08 +35 -0.15 +36 0.12 +37 -0.15 +38 -0.15 +39 0.57 +4 -0.57 +5 -0.57 +6 -0.57 +61 0.37 +7 -0.57 +74 0.15 +75 0.15 +76 0.15 +77 0.45 +78 0.37 +79 0.06 +8 -0.53 +9 -0.57 + +> +15.4 + +> +12 +1 10 donor +1 11 donor +1 29 hydrophobe +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 acceptor +3 28 31 32 hydrophobe +5 14 16 18 22 25 hydrophobe +6 33 34 35 36 37 38 rings + +> +39 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +14 + +> +0061F64D00000001 + +> +88.6085 + +> +60.903 + +> +10010297 198 18122918534303950443 +11445158 3 17257087074634755085 +11479125 193 17822011982357292437 +13782708 43 15338555080811376591 +14556957 393 18341331171425573085 +15705408 1 17765398301316231679 +20775438 99 16840193376134820854 +21033648 29 14273462452913194154 +21223535 225 18263382351622093188 +21792964 463 18263357002782569175 +22907989 373 17985014680444115250 +25223398 141 17560509617089482686 +3388396 114 18266184022544234084 +57527585 21 18336840774453914387 +6036956 94 17610935617132332844 +6700243 42 17561086938325119709 + +> +739.82 +14.78 +6.65 +4.27 +2.8 +5.03 +2.03 +1.25 +19.7 +11.8 +0.59 +0.65 +-1.37 +-11.98 + +> +1511.805 + +> +421.5 + +> +2 +5 +10 + +$$$$ +6419973 + -OEChem-09031415243D + + 28 29 0 1 0 0 0 0 0999 V2000 + 2.6600 3.0350 0.3412 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6366 0.1941 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7807 -1.6272 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4058 2.8620 -0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0966 -2.8620 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3849 0.2933 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4429 -0.6269 -0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7220 -1.2696 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0346 -0.5833 0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9653 -0.8933 -0.3350 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6270 -1.0628 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8262 0.5343 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5999 1.8917 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3903 -1.6725 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8555 0.6907 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1314 1.0702 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1926 0.0263 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5668 -0.2779 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 -1.7902 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1564 -0.4250 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5712 -2.0997 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6426 0.6013 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7343 1.9104 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4787 2.1872 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6668 -1.2761 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0817 1.4439 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4209 -2.0074 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6482 2.5775 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 17 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 26 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +6419973 + +> +0.6 + +> +1 +8 +17 +14 +11 +7 +12 +15 +16 +13 +18 +2 +3 +4 +9 +10 +5 +6 + +> +20 +1 -0.09 +10 0.58 +12 0.28 +13 0.28 +14 0.69 +15 -0.04 +16 0.1 +17 0.62 +2 -0.56 +25 0.4 +26 0.15 +27 0.37 +28 0.4 +3 -0.68 +4 -0.68 +5 -0.57 +6 -0.57 +7 -0.47 +8 -0.49 +9 0.28 + +> +3 + +> +11 +1 1 hydrophobe +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 8 donor +5 2 9 10 11 12 rings +6 7 8 14 15 16 17 rings + +> +17 + +> +2 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0061F60500000001 + +> +41.4499 + +> +55.827 + +> +10366900 7 18187937225865552458 +10608611 8 18409448068149395201 +10967382 1 18051131397786006796 +12403259 226 18340204193138956096 +12403260 363 18339632438560619706 +13140716 1 18193563499752855722 +13294875 104 17319268940641091513 +13583140 156 17170642705712545776 +14026960 21 18265618864807959512 +14648413 74 18338517417684618545 +15219456 202 18337394837761355727 +15375462 6 18338237188306510865 +15442244 35 17979637836011971506 +15775835 57 17914903259971662504 +16945 1 18411980264844932198 +17802600 8 18412260670380138872 +18186145 218 18060146483038358328 +19049666 15 18191030006082462939 +200 152 18272642481194654207 +21501502 16 18335703788993789875 +21524375 3 18057325187598739254 +22854114 111 18340771558466645624 +23402539 116 18336259137308940335 +23559900 14 18410848828730383443 +2748010 2 18197783193657552886 +3084891 72 17185028367778550711 +3286 77 18334010627191952710 +350125 39 18338803411099267512 +7364860 26 18269840822018529630 +7832392 63 18197218035916952337 +81228 2 17895489054996707561 +9709674 26 18410859832690160519 + +> +322.48 +6.56 +3.1 +0.81 +0.7 +1.3 +0.06 +1.42 +0.77 +0.89 +-0.2 +-0.3 +0.09 +0.59 + +> +655.788 + +> +191.3 + +> +2 +5 +10 + +$$$$ +6419931 + -OEChem-09031415243D + + 14 14 0 1 0 0 0 0 0999 V2000 + -1.7580 1.4765 -0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5816 0.0093 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5741 -1.0724 -0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5224 1.0909 0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8247 -0.7339 -0.4466 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7809 0.7425 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6824 -1.5282 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3678 0.0152 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1377 -0.8561 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9499 -1.9924 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6104 -2.6007 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3724 -1.3694 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7332 -1.2312 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8238 2.0213 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 8 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 +M END +> +6419931 + +> +0.4 + +> +1 + +> +9 +1 -0.57 +10 0.37 +14 0.37 +2 -0.57 +3 -0.73 +4 -0.49 +5 0.36 +6 0.57 +8 0.69 + +> +0.6 + +> +5 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +5 3 4 5 6 8 rings + +> +8 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0061F5DB00000001 + +> +11.535 + +> +25.443 + +> +18185500 45 17405707463648898823 +20096714 4 18197775492596477204 +21040471 1 18266743467534523388 +23552423 10 18260554402987721806 +29004967 10 17829609809414692739 + +> +142.94 +2.51 +1.53 +0.66 +1.05 +0.21 +0 +-0.35 +0.32 +-0.85 +0.06 +-0.09 +-0.09 +0.16 + +> +290.973 + +> +85.2 + +> +2 +5 +10 + +$$$$ +6338099 + -OEChem-09031415243D + + 31 34 0 1 0 0 0 0 0999 V2000 + -1.4195 -1.1563 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4980 -1.9167 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6103 0.7105 0.1728 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6137 -0.0555 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6810 -0.4367 0.4211 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8691 1.6867 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0709 0.7880 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2553 -1.7968 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8888 0.3216 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5368 0.8058 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6513 -2.0105 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5490 -0.7845 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0520 2.5819 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1095 2.1428 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6942 0.1964 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6141 -1.0768 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4878 -0.4841 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5101 2.3050 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8472 1.3442 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4613 0.1775 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3020 -1.8709 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5971 -2.6062 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5589 1.1894 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7692 -0.0111 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1125 -2.8829 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5759 -2.2501 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8176 -0.3943 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4910 -1.0822 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4256 3.5724 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 2.7668 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5628 0.5618 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +6338099 + +> +0.6 + +> +1 + +> +15 +1 -0.43 +10 -0.14 +13 -0.29 +14 -0.15 +15 -0.14 +16 0.71 +2 -0.57 +29 0.15 +3 -0.81 +30 0.15 +31 0.15 +4 0.42 +5 0.27 +6 0.41 +9 0.27 + +> +1.2 + +> +5 +1 2 acceptor +1 3 cation +5 1 4 10 15 16 rings +6 3 5 8 9 11 12 rings +8 3 4 5 6 7 10 13 14 rings + +> +16 + +> +2 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0060B63300000001 + +> +41.3839 + +> +25.465 + +> +10967382 1 18122907791687947962 +11132069 177 18338794512121806514 +11769659 78 18408038519938446234 +11806522 49 18265330796998719455 +12251169 10 18195812860198806816 +12382932 28 18270398287256184698 +12423570 1 12348356912710572813 +13024252 1 14636863032835667964 +13132413 78 18341335569171708309 +13140716 1 18339078168630738794 +14178342 30 18121204391027300290 +14787075 74 17626660853801431192 +14817 1 10706492023132671524 +15001771 113 18408604751252006993 +15076042 46 18055636105530692560 +15375462 189 18337122249314424579 +15375462 478 18343299262478587399 +15906896 17 17841419341818248765 +16945 1 18197505021373568524 +20525323 117 18196359339116275450 +20559304 39 18268997664198299179 +20645477 70 17974839872870983167 +20653085 51 9439398068731854644 +20871998 184 18059008380580788823 +21296965 67 18411976983574112577 +21501502 16 18263930930160767010 +22112679 90 18129681784322184889 +22445834 79 18410019801273818955 +2334 1 18410012126188548134 +23388829 49 18410298029323955324 +23419403 2 18050246458329365852 +23463225 33 18409732833202793502 +23559900 14 18270391673634153458 +2748010 2 16968867662769736589 +34934 24 18410007698129974673 +427121 178 15980360667882625881 +598444 67 16973373470116071798 +7364860 26 18125439966982611833 +81228 2 18121219783641300145 + +> +312.55 +4.63 +2.47 +0.95 +1.15 +0.45 +-0.17 +-2.77 +0.71 +-0.52 +0.18 +-0.06 +0.2 +-0.61 + +> +700.205 + +> +168.1 + +> +2 +5 +10 + +$$$$ +6338045 + -OEChem-09031415243D + + 34 35 0 1 0 0 0 0 0999 V2000 + 3.5942 0.1096 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0071 1.6539 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0887 -0.6297 -0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5240 -2.7163 0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7079 0.5663 -0.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1029 0.4881 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5202 0.8288 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4053 -0.6384 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4196 -1.8667 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3795 0.8753 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1310 0.0282 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6640 -1.9570 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3008 0.4723 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6840 0.8024 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4355 -0.0445 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7120 0.3426 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5854 1.1434 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9230 0.5417 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2537 1.4150 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0968 1.7054 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8424 -0.0270 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5301 1.0128 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4518 -2.1415 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5884 1.2332 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9479 -0.2902 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6091 -2.4078 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8994 1.1028 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2359 -0.4049 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7277 0.2851 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6464 1.5941 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3050 1.9103 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7053 1.3058 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8705 0.0700 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2062 -0.2409 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 10 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 27 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 +M END +> +6338045 + +> +0.6 + +> +1 +62 +49 +39 +37 +54 +68 +27 +43 +44 +33 +65 +30 +69 +58 +2 +76 +67 +25 +70 +18 +78 +64 +34 +42 +72 +61 +14 +36 +28 +31 +16 +77 +35 +55 +74 +13 +11 +29 +56 +12 +59 +75 +38 +32 +71 +26 +60 +21 +8 +73 +63 +46 +15 +6 +47 +23 +48 +10 +5 +7 +40 +53 +41 +19 +3 +57 +52 +22 +50 +4 +66 +9 +79 +24 +20 +45 +51 +17 + +> +23 +1 -0.43 +10 -0.15 +11 -0.15 +12 0.08 +13 0.81 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.28 +2 -0.57 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.05 +4 -0.57 +5 0.4 +6 -0.14 +8 -0.24 +9 0.04 + +> +5 + +> +4 +1 2 acceptor +3 3 4 9 cation +5 3 4 8 9 12 rings +6 6 10 11 14 15 16 rings + +> +18 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0060B5FD00000001 + +> +36.96 + +> +20.297 + +> +10465860 250 15719393940782446541 +11045977 3 15864073212699141332 +11132069 177 18187085065567392982 +12119455 92 18187079568146189744 +12236239 1 17917990560163718349 +12251169 10 18040718086431193272 +12346645 44 18273216369939011859 +12644460 14 18261106327849863002 +13140716 1 18189620629913013168 +13583140 156 16370989832864752342 +13631057 29 18128527353443941647 +14178342 30 18041862648498406171 +14251764 18 18272927233726997970 +14341114 328 17988647372113920331 +14787075 74 18131067186021222233 +15209294 21 18273214196738372704 +15295992 7 17987796461788608792 +15309172 13 18334855021893750780 +15375358 24 17531247223771375359 +16945 1 18261683596886229415 +1813 80 17411631194514061222 +20279233 1 17312828152250082307 +204376 136 18336267924347518410 +20600515 1 16081379513980922565 +21524375 3 18271805752476417454 +21682296 61 18044933477175143658 +22079108 93 18201153355520429352 +221357 26 10519704445876282075 +22182313 1 17968929765753082046 +22224240 67 18335701671806911443 +22854114 59 18408323276280740024 +23402539 116 17704066322083406076 +23532345 42 17240774964400350087 +23536379 177 16415482636593734212 +23557571 272 16733541607370274453 +23559900 14 16371850617325899434 +2916195 48 17632288008578815640 +298252 57 16702023088684454806 +465052 167 17168153367994307320 +474 4 18342178890126297305 +474229 33 18336543906082461811 +5104073 3 18189906314321515737 +59755656 520 18272087214779521838 +7808743 9 16127546865038974897 +81228 2 17612576131493144930 + +> +348.73 +9.72 +1.79 +1.3 +6.6 +1.35 +0.31 +-4.03 +-3.28 +0.99 +-0.15 +-1.13 +-0.45 +-0.38 + +> +737.629 + +> +197 + +> +2 +5 +10 + +$$$$ +6337640 + -OEChem-09031415243D + + 32 35 0 1 0 0 0 0 0999 V2000 + -0.2528 -0.2867 -2.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0269 0.7853 -1.0442 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7090 -1.4239 -1.2306 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2315 0.5964 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6267 -0.7478 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5333 -2.0160 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2404 0.4260 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4816 -0.9494 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0059 2.1323 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8815 1.4668 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6768 -1.2537 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1253 1.3844 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6055 -1.3307 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9520 0.9684 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3455 -0.3784 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2410 0.9889 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4814 -0.3621 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2361 -2.1739 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0156 -0.0063 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0960 -2.6193 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2225 -2.6699 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8480 2.2054 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9191 2.2909 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0595 2.9717 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5740 2.5013 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9756 -2.2927 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9625 2.4450 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8021 -2.3803 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4856 1.6273 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1786 -0.7412 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9247 1.7390 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3523 -0.6598 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 11 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 13 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 +M END +> +6337640 + +> +0.4 + +> +1 + +> +25 +1 -0.9 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +19 0.36 +2 0.56 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.41 +30 0.15 +31 0.15 +32 0.15 +4 -0.14 +5 -0.14 +6 0.14 +7 -0.14 +8 -0.14 + +> +0.4 + +> +5 +1 1 cation +1 1 donor +6 4 5 10 11 14 15 rings +6 7 8 12 13 16 17 rings +8 1 2 3 4 5 6 7 8 rings + +> +17 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0060B46800000001 + +> +59.8142 + +> +25.387 + +> +10863032 1 16773802488847679815 +10948715 1 16702306745251350659 +11471102 22 18186236251449515146 +11640471 11 15839839834329880274 +12011746 2 18124319294029765709 +12202030 40 16009857343577668362 +12251169 10 18411139116953598890 +12382932 28 18341332210396188545 +12400797 245 18187369843395001442 +12423570 1 13134873533045189174 +12491281 212 14261344752237355672 +12633257 1 18122910828187596547 +12696612 119 18409732863330770696 +12716301 132 17321278809020342837 +13024252 1 15358803522968796158 +13571099 52 16415483705608061297 +13764800 53 16343708771878878563 +14617773 55 17629734985111924686 +14787075 74 16901298859338322677 +14817 1 14723887591562507277 +15209294 21 17916851530789726856 +15309172 13 18411971477769196954 +15375462 478 18341049713512718747 +15775835 57 17632859745486483794 +16945 1 18271811168298386927 +17844478 74 18040707044391931152 +18186145 218 11959737078999057240 +19868273 293 14189563148629495320 +20361792 2 15791739606719035147 +21421861 104 17319894889586547355 +21524375 3 16702018656141074451 +21731228 192 17918275346138429058 +21731516 1 16298395634060326512 +22112679 90 17268914980391601055 +22445834 79 18410288146662190754 +23388829 49 18196087961623606119 +23419403 2 13920456277936211725 +23557571 272 13335004054337028894 +25 1 12750976441162004146 +2748010 2 18050831244492268398 +394222 165 17613192914693423873 +427121 178 17273444779414409619 +430814 3 16630244731707951106 +5262128 65 11747221191203077282 +549884 4 9655294787548852475 +598444 67 17395855366980725943 +81228 2 16951679182282160901 + +> +344.87 +4.98 +1.98 +1.64 +0.72 +0.1 +-0.4 +-0.12 +3.67 +0.11 +-0.45 +-0.33 +0.31 +-0.23 + +> +781.005 + +> +182.1 + +> +2 +5 +10 + +$$$$ +6323218 + -OEChem-09031415243D + + 39 39 0 1 0 0 0 0 0999 V2000 + -1.5130 -2.2112 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3435 -0.0237 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8198 -0.9136 -2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5316 -1.0289 2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7759 -3.5269 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8764 2.9201 0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5109 2.6861 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7052 2.5985 0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2131 0.6341 -0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1675 0.0495 -0.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0631 0.1692 0.6173 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1049 -1.1905 -1.1911 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3615 -2.4617 -0.4613 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3545 -1.1668 1.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7421 -3.1503 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4538 0.5643 -0.1468 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5187 1.9748 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7107 -0.1418 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4882 2.0390 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7509 2.1800 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2009 0.9557 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8650 0.9159 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0692 -1.3794 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7019 -3.1702 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5493 -1.4290 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3583 -4.0436 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1709 -2.5091 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7779 -0.0610 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3778 0.4608 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4751 -0.1555 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1473 -0.4422 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8356 -0.0281 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6072 0.2528 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6479 -1.2162 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4004 -4.1519 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0948 3.2134 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5146 1.9754 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5523 1.5127 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5338 3.6387 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 17 2 0 0 0 0 + 7 19 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 +M END +> +6323218 + +> +0.8 + +> +1 +16 +30 +11 +26 +22 +24 +7 +36 +33 +35 +32 +21 +29 +9 +8 +14 +25 +13 +23 +34 +3 +12 +2 +27 +6 +31 +18 +15 +10 +19 +28 +17 +20 +5 +4 + +> +24 +1 -0.56 +10 0.28 +11 0.3 +12 0.28 +13 0.28 +14 0.56 +15 0.28 +16 0.34 +17 0.57 +19 0.66 +2 -0.56 +20 0.06 +28 0.37 +3 -0.68 +30 0.4 +31 0.4 +35 0.4 +39 0.5 +4 -0.68 +5 -0.68 +6 -0.57 +7 -0.65 +8 -0.57 +9 -0.73 + +> +7.2 + +> +14 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 donor +3 7 8 19 anion +6 1 10 11 12 13 14 rings + +> +20 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00607C1200000001 + +> +42.0263 + +> +71.167 + +> +12173636 292 18265328593933425300 +12592029 89 18342171129352385059 +13132413 78 16824746959998285045 +13134695 92 17616244785024788183 +13464514 151 17906459826719611645 +14142880 1 17678441181174584116 +14787075 74 17469328032526183094 +15490181 7 18340497732679242982 +16945 1 18412554197029872274 +20473742 2 17903907868984969903 +20905425 154 17549815595299521092 +21069387 34 14908185218598044180 +21296965 12 18342184417870260159 +21524375 3 18342449310010344349 +23419403 2 17539732047001233699 +238 59 18269548356399668413 +2748010 2 18410018770582251752 +3250762 1 18263658281247235595 +45790113 53 18339370772168231330 +474 4 18266173920912775169 +5845 1 12053013134292423858 +7364860 26 17979064995012773997 +7832392 63 17044006093206484145 +81228 2 17623847233515595818 + +> +359.66 +5.02 +4.11 +1.35 +0.6 +0.43 +-0.05 +-4.14 +-0.38 +-1.77 +0 +0.82 +0.55 +0.95 + +> +721.439 + +> +208.4 + +> +2 +5 +10 + +$$$$ +6178111 + -OEChem-09031415243D + + 33 33 0 0 0 0 0 0 0999 V2000 + -5.6938 -1.7340 -0.2356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9430 -0.6455 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7749 1.4907 0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9261 0.0738 -0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7469 0.3069 -1.9426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3774 2.2214 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3670 -0.8606 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1289 0.3767 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8030 -2.1013 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9474 0.7220 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2700 -0.0936 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1752 1.3557 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8767 -0.6702 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5393 1.1885 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3341 0.5961 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0354 -1.4299 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2641 -0.7967 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6038 -1.0683 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2079 0.2368 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8366 1.2582 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9345 0.5990 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8711 -2.2958 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2481 -2.9819 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6161 -1.9917 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 2.4510 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2432 2.4404 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9479 -1.2008 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2846 1.1030 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9676 -2.5144 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1177 0.7173 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7235 0.2588 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0142 3.0570 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3795 2.1816 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 27 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 29 1 0 0 0 0 +M END +> +6178111 + +> +0.6 + +> +2 +41 +37 +40 +25 +23 +27 +31 +16 +30 +22 +18 +13 +28 +6 +32 +9 +12 +35 +39 +33 +46 +29 +36 +8 +34 +19 +21 +38 +15 +47 +17 +26 +3 +20 +24 +11 +45 +4 +10 +44 +43 +7 +1 +48 +5 +42 +14 + +> +24 +1 -0.18 +10 0.1 +11 0.71 +12 -0.15 +13 -0.15 +14 0.55 +15 -0.15 +16 -0.15 +17 0.18 +2 -0.7 +25 0.4 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.55 +30 0.4 +31 0.4 +32 0.4 +33 0.4 +4 -0.66 +5 -0.85 +6 -0.85 +7 0.25 + +> +4 + +> +7 +1 3 donor +1 5 donor +1 6 donor +3 7 8 9 hydrophobe +4 2 4 5 11 cation +4 3 4 6 14 cation +6 10 12 13 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +8 + +> +005E453F00000002 + +> +55.7661 + +> +35.622 + +> +100836 57 8862944995851133367 +10354089 29 12967130523056980274 +10447042 23 18411128147876462086 +10465860 250 18342736278228913152 +12236239 1 18113899342518726010 +12815109 37 18412824685500987960 +13167823 11 18334856087177794938 +13288520 33 18411699876969519087 +13862211 1 18341612672737030903 +13955234 65 18053664956171248273 +14115302 16 17967541189514036758 +14178342 30 17773329945236992633 +1420 369 18411140203828711978 +14251752 14 17895467043326128733 +14251764 18 18202007655529836689 +14252887 29 17203336585053279004 +14341114 328 12319734752423156447 +15196674 1 18410573963713791410 +15352361 1 18411418405855493027 +15375358 24 17846780659114662621 +17834072 14 18273497853389515064 +17834072 32 9367340440223684939 +18186145 218 14418143932163354796 +200 152 18273212010889967787 +20279233 1 17846222128677132271 +20281475 54 18409172090678153885 +20374829 77 18412544332228140343 +20645477 70 18201163260015739781 +20671657 53 18412267246165142009 +21250096 35 18409446964569484778 +21267235 1 18411426128549602043 +21501925 9 18272652363481852856 +22079108 93 13973672949446577566 +22485316 2 18408603639145673216 +22854114 59 15697993012247154570 +23402539 116 18409725132632452117 +23403322 49 18410011022719478819 +23557571 272 17773604810813448660 +23559900 14 18339069493277101977 +3004659 81 18187085027445586590 +3286 77 18409727391553128269 +4214541 1 18410010996659745537 +4921388 177 15936703661053504155 +5104073 3 18129951182309536081 +559249 180 18261387789783311811 +573450 72 18336544915309813529 +59682541 35 18200583835137360352 +59682541 52 14635410689803035227 +633830 44 11386656264157569266 +67856867 119 18188776175050343084 +76465 3 18411133649803161079 +9709674 26 18193274328827383003 +9971528 1 17531249435779792294 + +> +326.82 +12.39 +1.95 +0.91 +1.3 +0.07 +0.34 +6.69 +-0.57 +-0.17 +-0.38 +0.77 +-0.02 +-0.59 + +> +656.633 + +> +192.3 + +> +2 +5 +10 + +$$$$ +5742832 + -OEChem-09031415243D + + 45 46 0 1 0 0 0 0 0999 V2000 + -5.0594 -0.8394 -0.6526 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1614 4.6427 -1.1058 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4629 -2.7723 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7209 -1.9419 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0377 -1.4446 -1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7831 0.4121 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7310 0.3439 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4981 -1.0909 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4397 -4.0660 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4753 -3.6379 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4776 -0.6595 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5016 -0.1311 0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6050 0.2414 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5836 3.1752 0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0405 5.4491 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9434 0.0792 1.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6589 -0.7719 0.9683 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4889 -1.6636 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8545 1.5635 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5630 0.3541 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6293 0.9704 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5968 -1.8125 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5997 2.3945 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8799 -1.1915 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5156 -1.7374 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5485 2.9810 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4253 -3.2437 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7768 4.3971 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5208 -0.1193 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3994 -1.2950 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3975 1.7599 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8492 2.0207 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2595 2.0773 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4695 -0.0318 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6839 -1.7071 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8560 -1.1467 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0402 -0.1684 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7599 -1.7763 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6741 -0.7233 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2662 -2.3828 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5299 -2.0625 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4244 2.5591 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3077 -4.9811 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8696 5.3470 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1451 6.3779 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 2 0 0 0 0 + 1 6 2 0 0 0 0 + 1 11 1 0 0 0 0 + 2 26 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 35 1 0 0 0 0 + 7 20 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 43 1 0 0 0 0 + 10 27 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 21 2 0 0 0 0 + 14 23 1 0 0 0 0 + 14 28 2 0 0 0 0 + 15 28 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 26 2 0 0 0 0 + 24 36 1 0 0 0 0 + 24 37 1 0 0 0 0 + 24 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 26 42 1 0 0 0 0 +M END +> +5742832 + +> +1 + +> +2 +94 +164 +196 +135 +217 +214 +188 +91 +191 +172 +170 +71 +145 +180 +176 +190 +49 +182 +121 +103 +208 +207 +95 +157 +200 +160 +225 +192 +158 +117 +134 +167 +212 +113 +175 +210 +109 +47 +195 +142 +138 +59 +154 +83 +215 +54 +46 +171 +224 +185 +90 +116 +153 +193 +222 +165 +70 +174 +104 +186 +69 +137 +51 +130 +197 +32 +128 +209 +131 +219 +29 +84 +57 +74 +220 +63 +181 +163 +183 +17 +108 +67 +159 +161 +155 +110 +28 +97 +147 +151 +43 +216 +204 +201 +115 +189 +73 +62 +173 +132 +89 +199 +102 +203 +18 +26 +79 +218 +125 +166 +221 +118 +77 +202 +37 +12 +112 +98 +42 +184 +169 +178 +162 +206 +58 +33 +68 +213 +223 +99 +129 +177 +10 +48 +123 +120 +156 +122 +127 +41 +133 +114 +140 +141 +78 +101 +150 +179 +143 +80 +72 +61 +44 +96 +76 +144 +8 +92 +107 +149 +30 +194 +11 +93 +64 +19 +124 +187 +205 +45 +88 +139 +119 +126 +14 +152 +40 +31 +168 +198 +50 +85 +146 +75 +55 +16 +86 +66 +35 +23 +211 +5 +39 +60 +53 +20 +7 +136 +148 +13 +38 +65 +56 +87 +15 +34 +81 +105 +22 +100 +1 +106 +3 +82 +21 +111 +25 +36 +24 +9 +6 +27 +4 +52 + +> +31 +1 1.62 +10 -0.57 +11 -0.68 +12 -0.65 +13 -0.51 +14 -0.57 +15 -0.88 +16 0.31 +17 0.28 +18 0.75 +2 -0.08 +20 0.63 +21 0.54 +22 0.34 +23 0.14 +26 -0.11 +27 0.66 +28 0.46 +3 -0.57 +34 0.37 +35 0.5 +4 -0.68 +42 0.15 +43 0.5 +44 0.4 +45 0.4 +5 -0.65 +6 -0.65 +7 -0.57 +8 -0.22 +9 -0.65 + +> +8.6 + +> +16 +1 10 acceptor +1 12 donor +1 13 acceptor +1 15 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 acceptor +3 14 15 28 cation +3 22 24 25 hydrophobe +3 9 10 27 anion +4 1 4 5 6 anion +4 11 16 17 18 rings +5 2 14 23 26 28 rings + +> +28 + +> +2 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0057A0F000000002 + +> +45.1433 + +> +81.32 + +> +11578080 2 17841135672835852672 +11720765 8 18411127022342121572 +12160290 23 17403772972267270640 +12553582 1 18265072266169937858 +12730499 353 17902805381065936625 +12788726 201 17832169142219929876 +13004483 165 18265889160428300122 +13009979 54 17988379082444546761 +138480 1 18409733975732802416 +13899415 180 18338503145481881318 +13911987 19 18044402589383896940 +13955234 65 18196657508599152697 +15664445 248 18335695053409949642 +15775530 1 17607831674125523666 +15842332 3 17915484833272661969 +17539 30 17977665308241986804 +1813 80 18271818873554235502 +18335252 114 18265039264316507949 +20626108 58 18271802372248010994 +20775438 99 17834912630106362285 +21478907 32 18193276282626188816 +22033318 11 17840064843052349481 +23559900 14 18340197613444354627 +255183 313 17549275730795537312 +376196 1 17538555913178567481 +4017518 198 15960605527434237270 +4409770 3 17615688436267516212 +46194498 28 18187076312618995597 +463206 1 18334019354344868290 +59025328 239 18270382924089653766 +5969126 39 18266736888504436654 +6004065 56 18336262444412549122 +6443956 14 18408041840486294812 +653340 110 17833257633136191666 +70251023 43 18408324402210986057 +7164475 11 18046916970397229966 +7399639 24 17324938434932007291 +9981440 41 17617094045840552697 + +> +512.07 +10.35 +6.51 +1.3 +13.26 +6.89 +0.1 +-9.48 +3.27 +-8.23 +1.04 +0.24 +-0.17 +-1.01 + +> +1043.004 + +> +299.9 + +> +2 +5 +10 + +$$$$ +5702160 + -OEChem-09031415243D + + 35 35 0 0 0 0 0 0 0999 V2000 + 0.9743 -2.0460 1.1294 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4950 2.0420 -0.1265 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8047 -1.7708 -0.0591 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5842 2.6356 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4554 2.2199 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4327 0.4437 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6063 -0.5556 -0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5649 -0.0455 0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5831 0.7639 -0.7522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0427 2.7352 -0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3883 2.7925 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2268 1.2488 1.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2190 -1.8230 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6166 -2.6490 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1247 -2.2817 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3984 -0.3562 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3063 -1.8612 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3487 -2.6761 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9040 -0.3916 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7398 1.5750 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6517 -1.9001 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2114 -2.2316 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5401 -3.7009 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2615 -2.6014 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1888 -3.3353 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5931 -1.6841 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3387 -3.7218 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2550 -0.7547 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7748 0.9027 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1716 2.4619 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9432 2.7530 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8196 3.1700 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4517 3.3444 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3465 1.8754 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7157 0.3935 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 17 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 16 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 2 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 27 1 0 0 0 0 +M END +> +5702160 + +> +1 + +> +10 +78 +289 +127 +94 +21 +19 +343 +101 +34 +57 +296 +110 +304 +87 +200 +287 +35 +292 +100 +17 +109 +282 +204 +24 +299 +277 +288 +219 +99 +6 +77 +225 +257 +31 +111 +69 +203 +112 +233 +279 +56 +202 +166 +340 +156 +301 +250 +16 +122 +224 +119 +221 +227 +241 +239 +7 +276 +347 +61 +148 +36 +81 +283 +251 +79 +9 +92 +103 +280 +124 +207 +313 +302 +261 +307 +218 +51 +318 +286 +155 +281 +167 +352 +23 +209 +266 +113 +39 +27 +171 +80 +312 +143 +116 +208 +182 +13 +344 +43 +240 +230 +192 +134 +179 +201 +268 +135 +58 +175 +222 +220 +97 +211 +291 +30 +193 +358 +72 +335 +186 +114 +123 +1 +82 +33 +95 +236 +129 +334 +348 +180 +37 +147 +164 +234 +133 +169 +117 +46 +64 +108 +284 +310 +297 +141 +132 +246 +263 +106 +149 +356 +247 +53 +198 +70 +45 +333 +107 +267 +196 +137 +243 +73 +337 +184 +104 +325 +357 +4 +341 +271 +66 +158 +226 +157 +265 +152 +217 +252 +32 +228 +346 +309 +238 +338 +89 +44 +237 +183 +5 +145 +26 +242 +14 +170 +71 +12 +322 +270 +128 +49 +20 +321 +115 +162 +215 +38 +323 +349 +249 +290 +18 +121 +67 +140 +131 +74 +223 +88 +160 +181 +350 +126 +353 +60 +306 +151 +336 +86 +65 +102 +41 +163 +264 +8 +3 +174 +178 +25 +40 +144 +262 +273 +176 +83 +185 +195 +331 +210 +68 +303 +105 +293 +355 +231 +260 +278 +295 +305 +130 +294 +317 +22 +188 +90 +154 +342 +319 +199 +214 +173 +327 +75 +320 +85 +96 +120 +11 +205 +259 +76 +300 +197 +2 +244 +332 +125 +159 +254 +146 +98 +345 +190 +177 +189 +150 +274 +315 +326 +187 +42 +59 +93 +47 +29 +194 +258 +212 +269 +339 +245 +161 +153 +172 +50 +311 +168 +330 +232 +55 +285 +216 +253 +62 +63 +165 +28 +48 +351 +235 +91 +142 +308 +136 +15 +248 +275 +324 +191 +54 +138 +329 +118 +139 +229 +314 +52 +298 +255 +256 +84 +328 +316 +206 +213 +272 +354 + +> +29 +1 -0.46 +10 -0.98 +11 -0.85 +12 -0.85 +13 0.06 +14 0.23 +15 0.41 +16 0.44 +17 0.05 +18 -0.11 +19 0.5 +2 1.63 +20 0.55 +27 0.15 +28 0.4 +29 0.4 +3 -0.08 +30 0.42 +31 0.42 +32 0.4 +33 0.4 +34 0.4 +35 0.4 +4 -0.65 +5 -0.65 +6 -0.64 +7 -0.57 +8 -0.85 +9 -0.58 + +> +7 + +> +8 +1 10 donor +1 11 donor +1 12 donor +1 6 donor +1 8 donor +4 1 13 14 15 hydrophobe +4 9 11 12 20 cation +5 3 7 17 18 19 rings + +> +20 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +6 + +> +005702100000000A + +> +44.4397 + +> +40.691 + +> +10708813 3 18410577275202148265 +11615756 256 18410013277208011638 +12633257 1 18261382317810100558 +14178342 30 18266447892396795560 +14251764 38 18337953492768508672 +14466204 15 18336815464596533658 +16760501 71 18339088073611287329 +17834072 32 18268712706346022467 +19930381 70 17545879790517213875 +20621476 7 18049449136542939473 +21864079 5 18413106143519843239 +22182937 141 18411705378828244515 +22749437 52 18340480166199341441 +23227448 37 18340206293926713471 +23558518 356 18190184666366553303 +350125 39 18411141359475341667 +474 4 18334010601084824643 +5048184 11 18410018766303284149 +5939293 188 18340201878410234854 +7832392 63 18410853222714542446 + +> +376.53 +8.95 +4.09 +1.03 +1.64 +1.23 +-0.25 +3.53 +-0.33 +-0.26 +-0.18 +-0.04 +0.16 +-0.96 + +> +724.079 + +> +231.3 + +> +2 +5 +10 + +$$$$ +5702063 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + 0.0307 -2.2984 -0.4019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8846 2.8158 0.0701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3411 0.0622 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5037 0.7658 -0.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8818 0.5414 -0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5000 -1.1133 0.6852 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0694 0.2164 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3063 -1.1582 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1263 1.1049 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6001 -1.6444 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4201 0.6188 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6570 -0.7558 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2869 0.7261 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5811 0.1187 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8022 -2.7125 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2551 1.2972 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6644 -1.1342 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4030 1.7213 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6637 -0.0260 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0940 1.4349 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6037 -1.5526 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3318 -1.6207 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 14 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 12 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 +M END +> +5702063 + +> +0.6 + +> +1 +2 + +> +22 +1 -0.18 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.3 +14 0.55 +15 0.15 +16 0.15 +17 0.15 +18 0.06 +19 0.4 +2 -0.18 +20 0.4 +21 0.4 +22 0.4 +3 -0.45 +4 -0.45 +5 -0.85 +6 -0.85 +7 0.09 +8 0.18 +9 0.18 + +> +2 + +> +5 +1 3 acceptor +1 5 donor +1 6 donor +4 4 5 6 14 cation +6 7 8 9 10 11 12 rings + +> +14 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +2 + +> +005701AF00000001 + +> +45.217 + +> +25.426 + +> +10219947 1 18412263904674882126 +10608611 8 18335135384658898957 +11471102 20 18411415098672444964 +12032990 46 18339364037833870070 +12251169 10 18411697698972759134 +12346645 6 18342176661164604980 +13140716 1 18194672899007114416 +13380536 305 18411704322350490796 +13922767 16 18411416206784563265 +14251717 144 18412261718478597207 +14252887 29 18059295362322926630 +14325111 11 18410574006816211205 +15375358 24 18334294232752114391 +15501101 241 18260548917966299452 +16945 1 18338785797854559494 +18175812 5 18187365445643778951 +18186145 218 18273224100869614601 +193761 8 18051127300840620806 +200 152 18130780158184333301 +20201158 50 18336267847259880675 +20279233 1 18260271832904899531 +20606313 2 18411136913862248500 +20645477 70 18411978023346887495 +20671657 1 18266745855905975452 +20871998 22 18126850396031141350 +21501502 16 18124025991050887750 +21730867 7 18408323284907487413 +221490 88 18335710489058551170 +22959321 4 18410294752553883419 +23402539 116 18201991127794185102 +23402655 69 18342173349818783245 +23557571 272 17168139023504970733 +23558518 356 17686331371700318552 +2748010 2 18123737674412788316 +3060560 45 18272934899452558310 +33824 294 18409165489318837715 +581208 293 18412258445555197111 +69090 78 18411132554660632951 +7364860 26 18412826923516949004 +8809292 202 18186807971758108747 +9709674 26 18410017641422792135 + +> +271.93 +7.31 +2.33 +0.66 +8.56 +0.41 +0 +0.49 +-0.9 +-1.61 +0.1 +0.02 +-0.05 +0.19 + +> +547.437 + +> +158.9 + +> +2 +5 +10 + +$$$$ +5481173 + -OEChem-09031415243D + + 59 62 0 1 0 0 0 0 0999 V2000 + 1.0795 1.7596 0.9147 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8244 3.7875 -0.3641 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2019 -1.0824 -2.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4749 -2.8099 -0.7152 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.8752 -1.7186 -2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7745 0.1004 -2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8350 -1.5546 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0964 -4.8365 1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0957 -3.4930 -0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5205 0.1589 -1.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3838 1.0695 -0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6377 0.3798 0.9514 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.8033 -0.5793 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6123 1.5079 0.8362 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3899 2.8764 1.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1586 1.5354 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1754 1.2254 -1.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4929 -0.1266 -1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 -0.4678 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2771 0.0579 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8343 1.3179 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5059 -0.5546 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0291 -1.8041 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5528 0.5223 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6613 0.4682 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4320 0.3209 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8376 1.2590 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6038 1.5802 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5070 1.1901 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8976 2.1520 1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7386 2.1135 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0619 -2.6576 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5581 2.7388 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9187 -2.1690 2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4557 -3.2063 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9848 -3.6773 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3179 2.6160 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7903 2.2578 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3578 1.8732 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4434 2.1719 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9425 1.1822 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3814 1.3732 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8158 -1.4974 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3306 -0.7803 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2002 -0.4184 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1693 1.2299 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1552 1.1501 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0711 2.8631 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5752 2.8023 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8713 3.0235 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7049 -1.4623 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9599 -1.6562 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9573 -3.0041 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2518 -2.5010 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5694 -3.4338 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6452 -4.1295 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9074 3.7465 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7144 2.2116 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3930 -5.4768 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 33 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 23 2 0 0 0 0 + 6 24 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 59 1 0 0 0 0 + 9 36 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 26 2 0 0 0 0 + 12 27 1 0 0 0 0 + 13 25 2 0 0 0 0 + 14 28 1 0 0 0 0 + 14 37 2 0 0 0 0 + 15 37 1 0 0 0 0 + 15 57 1 0 0 0 0 + 15 58 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 28 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 30 2 0 0 0 0 + 27 46 1 0 0 0 0 + 28 33 2 0 0 0 0 + 29 31 2 0 0 0 0 + 29 47 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 48 1 0 0 0 0 + 31 49 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 35 1 0 0 0 0 + 32 36 1 0 0 0 0 + 33 50 1 0 0 0 0 + 34 51 1 0 0 0 0 + 34 52 1 0 0 0 0 + 34 53 1 0 0 0 0 + 35 54 1 0 0 0 0 + 35 55 1 0 0 0 0 + 35 56 1 0 0 0 0 +M CHG 2 4 -1 12 1 +M END +> +5481173 + +> +1.2 + +> +1 +32 +25 +45 +39 +20 +13 +47 +8 +38 +31 +22 +21 +23 +24 +17 +15 +44 +27 +48 +28 +41 +5 +30 +16 +34 +40 +12 +36 +6 +46 +42 +26 +43 +4 +29 +9 +10 +37 +33 +19 +35 +3 +11 +7 +18 +2 +14 + +> +45 +1 -0.45 +10 -0.39 +11 -0.65 +12 -0.21 +13 -0.51 +14 -0.57 +15 -0.88 +16 0.44 +17 0.28 +18 0.58 +19 -0.14 +2 -0.08 +20 -0.28 +21 0.37 +22 0.63 +23 1.05 +24 0.63 +25 0.54 +26 0.21 +27 0.21 +28 0.14 +29 -0.15 +3 -0.57 +30 -0.15 +31 -0.15 +32 0.34 +33 -0.11 +36 0.66 +37 0.46 +4 -0.9 +42 0.37 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.9 +50 0.15 +57 0.4 +58 0.4 +59 0.5 +6 -0.57 +7 -0.22 +8 -0.65 +9 -0.57 + +> +10.6 + +> +17 +1 11 donor +1 13 acceptor +1 15 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 acceptor +1 9 acceptor +3 14 15 37 cation +3 32 34 35 hydrophobe +3 4 5 23 anion +3 8 9 36 anion +4 10 16 17 18 rings +5 2 14 28 33 37 rings +6 1 10 16 19 20 21 rings +6 12 26 27 29 30 31 rings + +> +37 + +> +2 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0053A2D500000001 + +> +88.7867 + +> +86.652 + +> +10906281 52 18343297068230652548 +11093857 5 18262536882429760826 +11112241 14 18271241621755279391 +11578080 2 18341612603152397666 +13726171 33 18043837435680236252 +14020679 6 18411978044769132385 +14395042 24 17749965478979516243 +14856354 85 18187361069067063756 +15361156 5 18272929427569790628 +15444296 121 18335421313406133580 +16110190 28 17967253104587958348 +21033648 29 18337401465185978891 +22122407 14 17203608189821201752 +3383291 50 18260834843262858787 +3882209 13 17762328519922417543 +4073 2 18412825784986235402 +4403749 210 18199740518145389888 +4938544 92 18410008879193168632 +5080951 261 17749937972985032623 +508706 21 18336836372123582799 +5265222 85 17972068939964306599 +5364581 5 18264768946842295272 +6009941 240 18342175570491312624 +6086070 43 16343691158645141912 +6691757 9 18187361043745431513 + +> +698.17 +18.71 +4.71 +2.11 +15.77 +3.96 +0.4 +-17.55 +-8.65 +-8.5 +-1.78 +0.38 +0.42 +2.89 + +> +1475.5 + +> +395.4 + +> +2 +5 +10 + +$$$$ +5474706 + -OEChem-09031415243D + + 30 32 0 0 0 0 0 0 0999 V2000 + 4.1452 0.4315 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5260 0.9614 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9527 -1.6754 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7586 0.6242 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3101 2.0078 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6726 -0.5032 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4944 0.1803 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7147 2.1238 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0042 -0.3225 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2862 -1.2826 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7974 0.7587 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9894 -1.4526 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5035 -2.1210 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8585 -0.0633 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7022 -1.5124 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1409 1.8451 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3766 2.2380 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 2.7524 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2067 3.0355 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6393 2.1940 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5362 1.0472 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8083 1.8395 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6547 -1.3773 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5038 -2.4327 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6007 -1.4211 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3999 -3.1979 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6076 -2.1099 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6918 2.3033 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1910 2.1605 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7295 2.2301 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 +M END +> +5474706 + +> +0.6 + +> +1 + +> +20 +1 -0.36 +10 0.42 +11 -0.15 +12 0.14 +13 -0.14 +14 0.08 +15 -0.15 +16 0.28 +2 -0.87 +21 0.4 +22 0.15 +26 0.15 +27 0.15 +3 -0.62 +4 -0.14 +5 0.14 +6 0.17 +7 0.01 +8 0.37 +9 -0.04 + +> +1.6 + +> +7 +1 1 acceptor +1 2 cation +1 2 donor +1 3 acceptor +5 3 4 6 7 10 rings +6 2 4 5 6 8 9 rings +6 7 10 11 13 14 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0053899200000001 + +> +48.7295 + +> +35.738 + +> +10411042 1 16897646291229921278 +10498660 4 18409449172024822164 +10608611 8 18337670806621628492 +10967382 1 18339080500760894448 +11132069 177 18408882910635563833 +11806522 49 18337951315668657935 +13140716 1 17905895025634909371 +13380535 76 18409449206605970010 +13897977 150 18338795602653271789 +14144814 61 18410012104702941418 +14325111 11 18410575041718693696 +14787075 74 18191024706203673915 +14897335 6 18411133615443286316 +15196674 1 18410856542465201634 +15219456 202 18339081492914216103 +15375462 6 18411418401565651071 +15442244 35 18050285864917751962 +15536298 74 18342176622826592158 +16945 1 18335995253948392943 +17492 89 18337670819554769763 +18186145 218 18200320905180735876 +19591789 44 16028472504779579779 +20449540 30 18343023259512154313 +20510252 161 18341897393853981569 +20645477 70 18200591384867388287 +21267235 1 18410865355828251022 +21501502 16 18338796697917268659 +21524375 3 18341050808998443506 +221490 88 18338806610934370506 +2334 1 18411137991714332547 +23366157 5 18041565715866312162 +23402539 116 18339070592260864871 +23402655 69 18270106917313290229 +23463225 33 18335700486311515378 +23557571 272 18272381883468153631 +23559900 14 18197773298369673642 +25610 137 18411140251115050091 +2748010 2 18338802186917115031 +3312278 4 18412546496480265905 +335352 9 17978510832219341366 +474 4 17169274947860791940 +4990 188 18060149721554417790 +5104073 3 18409730629668209331 +57096353 35 18411698815664250119 +58051976 378 18413103935795721084 +6333272 397 18336547226434878136 +7364860 26 18269556031727980078 +9709674 26 18410862044519352574 + +> +313.44 +7.05 +2.36 +0.62 +1.59 +0.21 +0 +1.49 +-0.14 +-0.14 +-0.06 +-0.03 +0.03 +0.17 + +> +691.159 + +> +169.3 + +> +2 +5 +10 + +$$$$ +5460339 + -OEChem-09031415243D + + 46 47 0 1 0 0 0 0 0999 V2000 + -0.0791 0.0454 1.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2898 2.1682 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5913 -0.4611 -1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1254 -0.1797 0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3965 -0.2956 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3011 1.6245 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3232 0.1203 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3459 0.9376 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7093 2.1903 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9987 1.0769 0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6028 1.6614 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4345 -0.5854 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1651 -1.4897 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1133 -0.5210 -1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2039 0.9934 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1941 -0.5974 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1313 -0.1763 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6309 0.1491 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4229 -1.9848 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1834 -1.9920 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2973 -2.6840 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7117 1.9837 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8258 1.9935 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8585 1.8974 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1165 0.8349 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1313 1.9124 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6758 3.2849 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2830 -0.0534 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1463 1.3338 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2631 2.0159 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6246 2.0218 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5993 -2.4218 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1275 -1.6232 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3720 -1.3555 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7837 0.3806 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3686 -1.3105 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0283 -0.8445 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2569 1.2855 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2369 0.8454 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8205 1.8419 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6394 -1.0413 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9111 -0.3866 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2766 -2.5466 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3163 -2.5539 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2882 -3.7697 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8291 2.9686 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 46 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 45 1 0 0 0 0 +M END +> +5460339 + +> +0.8 + +> +1 +18 +6 +15 +25 +54 +5 +44 +51 +31 +43 +36 +39 +9 +37 +34 +63 +28 +53 +20 +48 +40 +14 +61 +52 +35 +23 +19 +55 +30 +17 +59 +22 +4 +12 +24 +3 +58 +50 +45 +11 +47 +56 +57 +8 +13 +32 +62 +42 +2 +29 +10 +33 +21 +41 +38 +49 +16 +27 +26 +60 +46 +7 + +> +22 +1 -0.36 +10 0.28 +11 0.06 +12 0.09 +16 0.08 +17 0.28 +18 0.42 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +28 0.36 +3 -0.57 +4 -0.9 +43 0.15 +44 0.15 +45 0.15 +46 0.4 +5 0.27 +6 0.14 +7 -0.14 +8 0.27 + +> +6.6 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +4 5 13 14 15 hydrophobe +6 6 7 9 11 12 18 rings +6 7 12 16 19 20 21 rings + +> +21 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0053517300000001 + +> +50.0657 + +> +45.696 + +> +10613725 11 18259703385235038278 +10835480 77 18342734152900980032 +11315181 36 18334579074935770912 +12555020 224 18411133636786572415 +12954195 1 18272369755145199809 +13668630 136 16415202295203521156 +13941206 138 18113335293355014019 +14251740 79 18343023281033996067 +14251752 14 18187643579484268186 +14341114 328 10375871874963922662 +14347332 77 18339924947409105751 +14573314 32 18342178856209371900 +14790565 3 17835810694229295833 +14848160 23 16845570894732962062 +15099037 51 18409167701326793096 +15183329 4 18408322160090331530 +17349148 13 14189578550577572896 +17492 89 18120374516824101858 +17834072 8 18409727374220161102 +17844677 252 18263652912590616072 +17870717 6 18272101495171137206 +18222031 100 15267348427247524208 +19489759 90 18202001010355638432 +19958102 18 18335416825138741078 +200 152 16487539143335016811 +20645477 70 17275109418891782724 +21267235 1 18409168853116578259 +21637258 2 15194990718227509629 +22122407 14 15430039820903172085 +2215653 11 18272931631014029206 +22849339 104 18265069061781905062 +23198884 109 18408321077426146741 +23402539 116 18342736291055974501 +23559900 14 18270391819062181288 +300161 21 18114178662265684594 +3004659 81 18187646869835619810 +32948 21 18333450950240903286 +4073 2 18115028619256287866 +4214541 1 18410576197455435984 +44062 13 18341614857962794078 +5283173 99 18413388718261551912 +559249 180 18410008797995270754 +59755656 215 18341330020237368959 +59755656 520 17022906739983683155 +633830 44 16950285160973858112 +960060 61 18186810188609852510 +9709674 26 18194962069958428073 + +> +409.58 +14.84 +2.37 +1.03 +18.27 +0.41 +0.28 +-0.15 +4.64 +-2.16 +-0.23 +0.31 +0.09 +0.08 + +> +846.426 + +> +236.2 + +> +2 +5 +10 + +$$$$ +5458656 + -OEChem-09031415243D + + 36 37 0 0 0 0 0 0 0999 V2000 + 4.1688 -3.4599 -0.3277 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3439 3.3607 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9854 -0.9559 0.9654 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5646 0.3895 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0515 2.2770 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2922 1.6617 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5824 -0.5432 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9618 -0.0399 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1934 -0.6493 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9984 -1.2724 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3528 2.8594 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6257 3.9856 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5158 0.0674 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7053 -0.5456 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2697 -1.5248 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0748 -2.1477 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7104 -2.2739 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8305 -0.3444 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5161 -0.8444 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0057 2.6834 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8624 1.5406 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1324 2.3476 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8525 -0.0815 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5114 -1.1814 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 2.4911 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1030 2.0759 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5913 3.6766 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8231 4.8293 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4625 3.2816 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6094 4.3924 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9541 0.4644 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3082 -0.6470 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7524 -1.6132 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4059 -2.7239 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3037 -0.2761 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5439 -1.1791 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 +M END +> +5458656 + +> +0.6 + +> +3 +15 +1 +12 +18 +7 +20 +11 +2 +16 +6 +17 +8 +19 +9 +5 +10 +4 +14 +13 + +> +28 +1 -0.11 +10 -0.15 +11 0.27 +12 0.27 +13 -0.15 +14 0.16 +15 -0.15 +16 -0.15 +17 0.11 +18 -0.15 +19 0.16 +2 -0.81 +22 0.15 +23 0.15 +24 0.15 +3 -0.62 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 -0.06 +5 0.41 +6 -0.29 +7 0.03 +8 0.03 +9 -0.15 + +> +4 + +> +5 +1 1 hydrophobe +1 2 cation +1 3 acceptor +6 3 8 13 14 18 19 rings +6 7 9 10 15 16 17 rings + +> +19 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00534AE000000003 + +> +62.9363 + +> +25.371 + +> +10764073 3 16015439598134346192 +107951 10 17317044977111968488 +11045515 52 18189901911526330132 +11101153 10 18265907865686042822 +11578080 2 17315049126672222988 +121448 382 17335609190884171109 +12363563 72 18268709420227146575 +12553582 1 18192713349963848611 +12707595 3 18335980879030794715 +12788726 201 17541933196180999299 +13134695 92 18410853235456461238 +13140716 1 18053383494195015952 +13257819 37 17396711246720505772 +133893 2 18338248140373207768 +13681431 1 18412256220799243016 +14508225 48 18124303922552842404 +15502722 9 18266176308834937837 +16945 1 18340768242572506032 +17539 30 17835794205907251460 +1813 80 18059021574725908750 +18915476 22 18265052608051415235 +200 152 18042976371635595514 +20361792 2 18271239413883775703 +20567600 347 17906729559255592351 +20600515 1 17843413877296108897 +20645476 183 17469597868347340708 +20645477 70 18339629144938135775 +20671657 53 18339642235376032947 +21304303 282 16820489685715024732 +21524375 3 17761204818758410921 +22112679 90 18052561888315273096 +2255824 54 18342176699909306071 +23114952 82 18261386789045369645 +23175994 123 18337110047497251503 +23402539 116 18195249910420134166 +23419403 2 17027640137435880020 +23557571 272 17908979912145268766 +23559900 14 18408876335478425115 +23598288 3 17615443292345114656 +458136 41 18049174546493386145 +6049 1 17967533484986208125 +6138700 20 18339646737314298364 +633830 44 17698466629817886593 +6669772 16 18053106400549326876 +6786 2 17759535751817835668 +7364860 26 18339359772429990249 +81228 2 17765993904904099385 +81539 233 18192424401564421509 +84936 31 18339635767081250589 + +> +386.99 +6.93 +4.42 +1.38 +3.39 +6.14 +0.15 +-7.74 +1.07 +-5.63 +-0.06 +0.23 +-0.09 +0.21 + +> +803.892 + +> +226.9 + +> +2 +5 +10 + +$$$$ +5392245 + -OEChem-09031415243D + + 52 57 0 1 0 0 0 0 0999 V2000 + 1.6931 -2.0481 1.5192 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6931 -2.0478 -1.5199 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6281 0.5252 1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6281 0.5256 -1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3013 -0.7656 0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3014 -0.7654 -0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9462 -0.7667 1.6817 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9461 -0.7663 -1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2035 -2.0233 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2033 -2.0238 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2407 0.4605 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2408 0.4609 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2599 -2.1969 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2596 -2.1972 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8501 1.0371 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8503 1.0369 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5305 0.9914 2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5304 0.9922 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7399 -2.1796 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7404 -2.1781 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6681 2.1659 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6681 2.1659 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3620 2.1029 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3620 2.1037 -2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9227 2.6954 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9227 2.6950 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5682 -0.7840 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5682 -0.7832 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7105 -1.9745 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6052 -2.9409 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7102 -1.9753 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6048 -2.9413 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6906 -3.2009 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0864 -1.4936 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6901 -3.2013 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0863 -1.4942 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1551 0.9008 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1555 0.9011 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1158 0.5495 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1156 0.5505 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2319 -3.1553 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3112 -2.1303 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5057 -1.4009 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3123 -2.1283 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5060 -1.3994 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2326 -3.1537 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1252 2.6351 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1251 2.6353 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5703 2.5069 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5703 2.5081 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5657 3.5643 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5656 3.5639 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 38 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 22 2 0 0 0 0 + 17 23 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 26 2 0 0 0 0 + 23 49 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +5392245 + +> +0.6 + +> +1 + +> +34 +1 -0.81 +11 -0.14 +12 -0.14 +13 0.27 +14 0.27 +15 0.1 +16 0.1 +17 -0.15 +18 -0.15 +19 0.27 +2 -0.81 +20 0.27 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +3 -0.87 +37 0.4 +38 0.4 +39 0.15 +4 -0.87 +40 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.14 +50 0.15 +51 0.15 +52 0.15 +6 0.14 +7 0.64 +8 0.64 + +> +1.6 + +> +12 +1 1 cation +1 2 cation +1 3 cation +1 3 donor +1 4 cation +1 4 donor +6 1 5 6 7 9 13 rings +6 11 16 17 22 23 26 rings +6 12 15 18 21 24 25 rings +6 2 5 6 8 10 14 rings +6 3 5 6 7 12 15 rings +6 4 5 6 8 11 16 rings + +> +26 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0052477500000001 + +> +109.7541 + +> +64.212 + +> +10165383 225 17545661854875814701 +10863032 1 14689516694774662806 +10948715 1 17978552776859735461 +11244481 83 17536633666241881793 +11421498 54 18120658191404446643 +11578080 2 16753170157442506369 +11640471 11 18410854360622425889 +12403814 3 17199705035285053348 +12788726 201 18201717414203173245 +13009979 54 18196623316101225882 +13134695 92 17462293425893015513 +133893 2 17894623769178342894 +13965767 371 16903824961844629673 +14142880 1 18193573378394277997 +14817 1 12743718642184889008 +14955137 171 17905074485318935058 +15664445 248 17270308035880153845 +16945 1 17834444190143150407 +18981168 100 17560534935773830113 +21330990 113 16625511450478424471 +21524375 3 18122660272649398053 +21756936 100 17464576295965000692 +229495 10 17340175277975082270 +23419403 2 16395690357203467874 +3493558 16 17690225643679907424 +350125 39 18194430894146662571 +35225 105 17906494164930538824 +394222 165 16591933524817781680 +497634 4 17767358524137658714 +68419 9 18343580750292688066 +6992083 37 18050824655442710938 +70251023 43 18270687574684357990 +81228 2 17690873432222313080 + +> +515.14 +4.43 +3.55 +2.71 +0 +0.15 +0 +2.03 +0 +0 +0 +0 +-0.5 +-3.17 + +> +1158.776 + +> +256.2 + +> +2 +5 +10 + +$$$$ +5388962 + -OEChem-09031415243D + + 55 56 0 1 0 0 0 0 0999 V2000 + -1.4521 -1.8773 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5034 -2.7213 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0585 -1.9835 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2046 1.8301 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9804 2.3888 -1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0116 -0.1865 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0620 -0.3737 -1.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5811 -0.6733 1.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3860 0.5019 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8079 1.2547 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6123 1.0858 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9328 -0.8014 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3582 -0.0689 -1.9189 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.4593 -1.8399 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7218 0.0526 -0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2212 -0.2856 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0458 -0.5230 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9929 0.1041 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5387 1.5565 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4458 -0.2982 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8163 -1.5422 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3880 0.5818 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4685 3.2158 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1603 -1.9147 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7320 0.2092 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1180 -1.0392 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2956 3.3475 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7760 -0.9932 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2460 0.2009 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7435 1.1408 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0451 2.3048 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6944 0.7818 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8816 1.8814 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9035 1.0810 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5083 1.0103 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3211 -0.4313 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4980 0.0682 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3331 -1.3669 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7016 0.1976 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9121 -1.5988 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1243 -0.3403 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6445 0.0025 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9276 1.1875 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5089 -0.3492 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0750 -3.4924 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0776 -2.2321 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0967 1.5551 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0140 3.6407 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4808 3.7484 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4610 -2.8869 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4778 0.8906 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1644 -1.3294 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7889 2.8736 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2593 2.8466 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4770 4.3993 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 45 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 50 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 +M END +> +5388962 + +> +1 + +> +1 +15 +7 +31 +32 +27 +12 +13 +26 +5 +34 +20 +22 +6 +25 +16 +3 +24 +23 +11 +29 +2 +19 +28 +17 +9 +4 +30 +21 +8 +18 +33 +14 +10 + +> +29 +1 -0.57 +11 0.3 +12 0.57 +13 0.33 +14 0.66 +15 0.33 +18 0.14 +19 0.66 +2 -0.65 +20 -0.14 +21 -0.15 +22 -0.15 +23 0.28 +24 -0.15 +25 -0.15 +26 -0.15 +3 -0.57 +37 0.36 +4 -0.43 +45 0.5 +46 0.15 +47 0.15 +5 -0.57 +50 0.15 +51 0.15 +52 0.15 +6 -0.66 +7 -0.9 +8 0.36 + +> +12 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 5 acceptor +1 7 cation +1 7 donor +3 2 3 14 anion +5 6 8 9 10 11 rings +6 20 21 22 24 25 26 rings + +> +27 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00523AA200000001 + +> +54.0411 + +> +45.727 + +> +10674148 151 15574710279441193893 +11045515 52 17240758450800068292 +11089746 13 12967125004783562750 +12422481 6 17775573000898261556 +12596602 18 18333734624251445434 +12633257 1 17913796035358258595 +12788726 201 18201447960856183888 +13103583 49 18410302401648005907 +13782708 43 16226320423132226106 +14251764 30 18113334219876388010 +14674994 50 16879091765684555954 +15183329 4 11815898942547956978 +17349148 13 13190343427221791710 +17780758 139 18409164394144076578 +17980427 23 15410325688965049129 +1813 80 18334021592459861388 +19319366 153 17547021083376531109 +19958102 18 11819271119114824192 +21033648 29 16343439340106438787 +22182313 1 17345484673997735940 +22950370 63 18186519908612503286 +23559900 14 17896314908561942365 +2838139 119 12103851146326228498 +392239 28 18412554192739926866 +4015057 19 14779564399783096556 +4409770 3 18262791844873910573 +484985 159 17897154728601649234 +497634 4 18040998397962455460 +5104073 3 18339654437510068169 +5283173 99 7853274420610605126 +6009941 240 18187079521117963709 +7226269 152 18341047398573293337 + +> +516.34 +15.02 +2.85 +1.99 +23.18 +1.91 +-1.04 +-7.57 +6.6 +-2.56 +1.41 +-2.04 +-0.31 +-0.66 + +> +1064.32 + +> +296.6 + +> +2 +5 +10 + +$$$$ +5362119 + -OEChem-09031415243D + + 60 61 0 1 0 0 0 0 0999 V2000 + 1.0405 -1.2700 1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2835 -4.3943 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4434 -2.4665 1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1130 0.7266 -2.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7351 2.5733 -1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4299 -1.6271 -0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0425 0.9262 0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9606 6.2530 1.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5960 -3.0612 -0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1847 -3.5665 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1085 -1.1798 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9630 -2.3632 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4040 0.5689 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5969 -0.8576 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4227 1.5070 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9208 0.4118 -0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2266 2.9644 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5479 -3.2429 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3073 0.3497 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2146 3.9341 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4178 -0.2003 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9166 1.3644 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9995 5.3892 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7644 -0.3334 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1070 -1.5200 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6665 0.7301 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3517 -1.6431 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9111 0.6069 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2537 -0.5798 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6285 -3.5132 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8180 -4.4516 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3760 -3.8086 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3457 -0.9643 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7017 -0.2809 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1204 -2.3984 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9456 -2.3133 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5171 0.6677 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3444 1.4403 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4420 1.1875 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1562 0.5967 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6518 -0.5953 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2104 3.2953 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3294 3.0320 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2518 -0.2777 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6027 1.3517 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2367 3.6258 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1222 3.8489 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5322 0.4416 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1160 -1.1811 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9849 5.7083 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1148 5.4936 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8977 -4.5324 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9082 5.9813 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8398 7.2116 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4118 -2.3546 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4101 1.6604 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0979 1.3489 -3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6182 -2.5668 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6133 1.4351 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2227 -0.6756 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 2 0 0 0 0 + 2 18 1 0 0 0 0 + 2 52 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 22 1 0 0 0 0 + 4 57 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 53 1 0 0 0 0 + 8 54 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 55 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 56 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 58 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 59 1 0 0 0 0 + 29 60 1 0 0 0 0 +M END +> +5362119 + +> +1.2 + +> +1 +26 +3 +29 +5 +23 +22 +27 +12 +18 +17 +33 +14 +30 +2 +13 +7 +25 +9 +4 +16 +21 +19 +10 +24 +32 +31 +20 +28 +8 +15 +11 +6 +34 + +> +33 +1 -0.57 +11 0.3 +13 0.33 +14 0.57 +16 0.33 +18 0.66 +2 -0.65 +21 0.14 +22 0.66 +23 0.27 +24 -0.14 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +4 -0.65 +40 0.36 +5 -0.57 +52 0.5 +53 0.36 +54 0.36 +55 0.15 +56 0.15 +57 0.5 +58 0.15 +59 0.15 +6 -0.66 +60 0.15 +7 -0.9 +8 -0.99 +9 0.36 + +> +14 + +> +13 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 cation +1 7 donor +1 8 cation +1 8 donor +3 2 3 18 anion +3 4 5 22 anion +5 6 9 10 11 12 rings +6 24 25 26 27 28 29 rings + +> +29 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0051D1C700000001 + +> +48.8707 + +> +66.087 + +> +10721379 63 18270976707914278376 +12107183 9 18124884461115142833 +12596602 18 15194985121617071831 +12633257 1 17846492609171165951 +12788726 201 17617114507718455672 +13533116 47 18411992368885432233 +13540713 4 17969202509267508501 +13757389 114 17327466225002304116 +13955234 65 18410009970078055720 +14347424 109 18411141325648327761 +14565420 104 18197213874062351776 +19319366 153 17986671673867455961 +1979834 28 18116152349667134133 +21049683 271 18333737901507034828 +21365058 113 18058188140806608502 +22182313 1 17822836642253226661 +22950370 63 17968105162339886527 +23559900 14 18412262805627542985 +249999 5 18340488975156517480 +3004659 81 17895768278709825231 +3178227 256 18338792420905711544 +3411729 13 18270401718930019697 +3421961 26 18335139782715712667 +4058900 60 18124604329619676984 +5104073 3 18340217341041288417 +5219985 13 17907014332873369904 +58260988 587 18267029525220591009 +621550 34 18261946465901694237 +6697151 62 18195222457168045861 +9841814 1 18342454803363095578 + +> +552.52 +14.36 +6.61 +1.78 +33.17 +8.35 +0.86 +-3.59 +-4.68 +-17.35 +-2.57 +-1 +-0.64 +2.12 + +> +1129.028 + +> +318.9 + +> +2 +5 +10 + +$$$$ +5362065 + -OEChem-09031415243D + + 45 47 0 1 0 0 0 0 0999 V2000 + 1.2677 -2.0984 -1.6772 S 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7972 -2.3528 0.1605 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5340 0.2225 2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6350 -0.1624 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5751 1.4208 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6561 -0.0409 2.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4479 1.9893 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0579 5.1208 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7858 3.5080 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3244 -1.0514 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7414 -1.0612 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6759 1.3767 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0331 -0.0475 -0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1849 -0.7317 -1.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5565 -2.2103 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4316 -1.6758 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4887 -0.6447 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5056 -0.6827 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0496 -2.1351 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9048 -1.1940 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2928 0.3269 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6577 -0.3095 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1772 -0.9029 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7822 0.2174 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3164 -0.8066 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0157 -0.5511 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2465 -1.7880 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0226 -0.9126 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4154 3.2427 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1106 3.9346 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9924 -3.1569 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1399 -2.3871 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9058 -1.1843 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1225 -1.8725 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4137 -3.1625 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1807 -0.7462 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2353 -0.5753 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4069 -0.9879 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1635 0.4782 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6101 -2.3784 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5027 3.0834 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2330 3.8723 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9245 -1.4262 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3586 0.1046 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7851 5.5940 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 39 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 22 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 45 1 0 0 0 0 + 9 30 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 24 2 0 0 0 0 + 13 26 1 0 0 0 0 + 13 28 2 0 0 0 0 + 14 28 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 36 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 37 1 0 0 0 0 + 25 38 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 40 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 41 1 0 0 0 0 + 29 42 1 0 0 0 0 +M END +> +5362065 + +> +1 + +> +1 +32 +28 +20 +27 +8 +26 +23 +12 +13 +33 +25 +3 +7 +31 +15 +16 +14 +24 +19 +2 +17 +9 +22 +6 +29 +18 +5 +30 +21 +4 +11 +10 + +> +39 +1 -0.45 +10 -0.39 +11 -0.65 +12 -0.51 +13 -0.57 +14 -0.88 +15 0.44 +16 0.28 +17 0.58 +18 0.12 +19 0.37 +2 -0.08 +20 -0.14 +21 0.71 +22 0.63 +23 -0.15 +24 0.54 +25 -0.3 +26 0.14 +27 -0.11 +28 0.46 +29 0.34 +3 -0.57 +30 0.66 +33 0.37 +36 0.15 +37 0.15 +38 0.15 +39 0.5 +4 -0.65 +40 0.15 +43 0.4 +44 0.4 +45 0.5 +5 -0.57 +6 -0.57 +7 -0.22 +8 -0.65 +9 -0.57 + +> +9.6 + +> +16 +1 11 donor +1 12 acceptor +1 14 donor +1 25 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 acceptor +1 9 acceptor +3 13 14 28 cation +3 4 5 21 anion +3 8 9 30 anion +4 10 15 16 17 rings +5 2 13 26 27 28 rings +6 1 10 15 18 19 20 rings + +> +30 + +> +2 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0051D19100000001 + +> +68.9138 + +> +81.57 + +> +10498660 4 18263078821138711413 +10670039 82 18260838042907161036 +12156800 1 14782032798718167661 +12236239 1 14620798219209681011 +12788726 201 18041840597978182665 +1361 2 18270679895234437365 +13782708 43 17988368070349262510 +14725015 67 18335968823310867848 +14790565 3 17617089206230723517 +14840074 17 17988923405446311967 +15475509 8 18341053996328439749 +15664445 248 18409727374557790739 +15961568 22 18336267933486618676 +167882 2 17973443501514229141 +17492 54 18189909780075682396 +1813 80 18342460344329576975 +20511986 3 16226318313628615055 +21285901 2 18272089375089685476 +21344244 246 18051136083922082461 +235170 7 18129943369162910230 +23522609 53 15553064297194340451 +23557571 272 18339931415344438687 +23559900 14 18337944719062673321 +24771750 20 17825682320232838517 +3298306 158 17756718794279998093 +4017518 198 17548703332304915772 +46194498 28 18202569467090104028 +532947 4 18118685658901508345 +54039377 194 15123522372011758206 +6287921 2 17986663973027452241 +6669772 16 17762631976419864981 +6913067 236 18271798012787529898 +7399639 24 18130213887931100202 + +> +559.09 +13.68 +4.02 +1.84 +9.09 +7.36 +-0.33 +-8.37 +5.02 +0.81 +1.78 +-1.39 +-0.49 +1.37 + +> +1167.78 + +> +318 + +> +2 +5 +10 + +$$$$ +5360696 + -OEChem-09031415243D + + 45 48 0 1 0 0 0 0 0999 V2000 + -4.0904 0.2476 0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6179 -1.5874 0.4722 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8436 0.7299 0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9994 0.6523 -0.2979 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1891 -0.8185 -0.7172 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2668 -0.1262 1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7034 2.2128 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7963 1.6099 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4488 0.1168 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9239 -1.3379 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6672 -1.5603 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4904 3.1691 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6129 3.0500 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3865 -0.8713 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7131 0.4623 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0355 -2.9513 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5709 -1.4389 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8814 -0.1153 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8112 -1.0609 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2441 -0.3827 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9291 0.9800 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0182 -0.8577 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4634 -0.1625 2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1258 0.3475 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6229 2.5204 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0971 2.3480 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9260 1.3280 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6659 1.5568 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9296 -2.4321 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9517 -0.9894 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1266 -2.0208 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7747 -2.1565 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4480 4.1990 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4732 2.9692 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3989 3.6952 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5500 3.4105 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8092 1.1822 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1981 -3.5996 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5325 -3.3999 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7673 -2.9612 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5258 -2.1869 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6761 -1.5470 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2379 -1.4632 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3656 -0.1387 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1164 0.0228 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 +M END +> +5360696 + +> +0.6 + +> +1 +2 + +> +17 +1 -0.36 +10 0.14 +11 0.27 +14 -0.14 +15 -0.15 +16 0.27 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.81 +20 0.28 +3 0.14 +37 0.15 +41 0.15 +42 0.15 +5 0.27 +9 -0.14 + +> +2.6 + +> +6 +1 1 acceptor +1 2 cation +6 2 3 4 5 6 11 rings +6 3 4 5 9 10 14 rings +6 3 4 7 8 12 13 rings +6 9 14 15 17 18 19 rings + +> +20 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0051CC3800000001 + +> +65.3106 + +> +32.062 + +> +10382601 240 18339076102741212184 +10863032 1 17680434643290057828 +10948715 1 17829336031119817636 +11086676 242 18271800168924175658 +11578080 2 18125982902900741360 +12326174 3 17896017997013996320 +12423570 1 17261073963636728704 +12644460 14 18268166386527012019 +13004483 165 18120362169204692954 +13009979 54 17916042182366981643 +13134695 92 18340754966960670925 +13140716 1 17981882252803612713 +13583140 156 18186799214952742643 +141345 1 10332548342206789404 +14713325 29 16535684889643177180 +14817 1 15589414916012189136 +14955137 171 18339359777215626912 +16945 1 18261684769480983372 +17093844 170 17188135592002756433 +17349148 13 17703211972095776543 +17357779 13 17840286844677869069 +17980427 23 15337397230077614585 +1813 80 18266746775081789446 +19765921 60 17979929524410654744 +19930374 2 17330561942907356860 +20233049 118 17632867446399865905 +20511035 2 17702937166443790127 +20559304 39 18343864437436051593 +20600515 1 18129104424500291014 +20645476 183 18199753716326832375 +21041028 32 18262513689389402548 +21524375 3 17466778703311422004 +22112679 90 18049462352294173432 +2255824 54 18337110171687150351 +23419403 2 18053351376509002800 +23559900 14 18408041819138312099 +25 1 18045228377686540188 +2748010 2 16179635978811643801 +298252 57 17912943956200319124 +31174 14 18187642535601227381 +404807 14 14566433773760924322 +430814 3 17830165071513882268 +474 4 18044939227603388461 +54040823 5 18337966639774268878 +6442390 28 17541962217465195587 +6786 2 17319603540131427532 +7364860 26 18337670918332878760 +81228 2 17835811797977166840 + +> +400.74 +5.6 +3.06 +1.56 +9.27 +1.48 +-0.17 +-2.06 +-0.35 +-3.16 +0.37 +-0.63 +-0.08 +-0.95 + +> +868.303 + +> +216.6 + +> +2 +5 +10 + +$$$$ +5360515 + -OEChem-09031415243D + + 48 53 0 1 0 0 0 0 0999 V2000 + -2.5638 -0.1622 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7024 2.7343 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9552 1.7975 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7703 -2.7316 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3452 0.5248 0.0749 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4795 0.6641 -0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1507 1.5658 0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3178 0.7397 1.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8429 1.0698 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5661 0.3527 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9242 -0.6157 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8931 2.0766 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8710 -0.2191 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8094 -0.5759 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 -1.2606 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5989 -0.0205 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0392 2.7886 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6673 0.0078 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7257 1.8586 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0791 -1.0651 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0193 -0.5357 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1197 -1.2826 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8918 -2.4714 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6452 -2.2639 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0324 -2.9757 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7872 1.3679 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7383 1.6683 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1725 -0.3598 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 1.2696 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3004 1.2637 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4219 2.7898 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7328 -1.2802 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6053 -0.1841 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4416 -0.3019 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6227 -1.2889 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9446 0.5997 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4737 -1.0375 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7052 3.6795 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7759 3.1145 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6609 0.9065 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1814 -0.9587 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8842 -0.0372 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3765 -1.2810 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6855 -2.2110 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0674 3.0641 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4713 -3.0269 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4565 -3.9215 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0426 -2.0953 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 45 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 24 1 0 0 0 0 + 4 48 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 40 1 0 0 0 0 + 20 24 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 47 1 0 0 0 0 +M END +> +5360515 + +> +0.8 + +> +1 +2 +3 + +> +32 +1 -0.36 +11 -0.14 +13 0.27 +14 0.14 +15 -0.14 +16 0.37 +17 0.06 +18 -0.19 +19 0.45 +2 -0.68 +20 0.08 +21 -0.2 +22 -0.2 +23 -0.15 +24 0.08 +25 -0.15 +3 -0.57 +4 -0.53 +40 0.1 +41 0.1 +42 0.1 +43 0.1 +44 0.1 +45 0.4 +46 0.15 +47 0.15 +48 0.45 +5 -0.81 +6 0.14 +7 0.28 +8 0.27 +9 0.34 + +> +4 + +> +11 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 donor +1 5 cation +5 1 6 9 11 20 rings +6 11 15 20 23 24 25 rings +6 5 6 7 8 10 13 rings +6 6 7 8 11 14 15 rings +6 6 7 9 12 17 19 rings + +> +25 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0051CB8300000001 + +> +90.0301 + +> +57.895 + +> +107951 10 18267589004961529167 +10863032 1 18342170012660855498 +10948715 1 18122066403284188369 +1100329 8 18410578387789095481 +11315181 36 18408887326911334078 +11578080 2 16412987844193709856 +12035759 4 17240473758380999594 +12293681 4 17917437484134759529 +12423570 1 12139163079049058181 +12788726 201 18335977635987718763 +13134695 92 17839182158015226151 +13140716 1 18201724002366955625 +13544653 18 18268997668678103662 +13583140 156 17704067383536206118 +13994607 96 13840270277591013854 +14251740 79 18261110777035113018 +14713325 29 18130795524838930854 +14790565 3 17978229353117182768 +14866123 147 18409171008890084939 +15209289 33 18334576854089447899 +16752209 62 18115012104242196003 +16945 1 17970600043947819721 +1813 80 17273436039350991556 +200 152 14045447904962073476 +20775438 99 16681731897810877879 +23402539 116 18411134715044682500 +23419403 2 17417803015009165049 +23557571 272 18341615931978619166 +23559900 14 18411976945879515928 +2748010 2 17104232357976976155 +3027735 51 18409174298582072890 +3178227 256 18264506018093408585 +394222 165 17391624485203103497 +4058900 60 17829046507912808609 +4921388 177 18335991895816743430 +5845 1 11002026214804448553 +59755656 520 18337105645271623237 +70251023 43 17912625093712879063 +9709674 26 18338793550212720816 + +> +486.03 +7.67 +3.09 +1.52 +13.29 +0.56 +-0.13 +2.09 +2.3 +-3.89 +-0.79 +-0.13 +0.14 +0.09 + +> +1098.767 + +> +252.3 + +> +2 +5 +10 + +$$$$ +5359476 + -OEChem-09031415243D + + 42 44 0 0 0 0 0 0 0999 V2000 + 4.6152 -1.4865 0.2065 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9286 -2.7957 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2372 -1.0940 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8598 0.4602 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2287 2.1094 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0252 2.7182 0.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9463 -0.2973 -0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2901 -1.1400 0.8118 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1008 -1.9015 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9695 1.7186 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8814 -1.3850 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3261 -0.5103 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0512 -2.1784 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1041 -1.2222 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9409 -0.4292 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6660 -2.0972 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4292 1.0297 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2471 -1.3469 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4424 1.5088 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5541 -0.0020 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7298 0.5921 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2961 -2.0025 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7769 -0.0706 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4689 -1.4098 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9727 2.7971 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4878 2.9669 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5002 3.5466 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9212 1.9213 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9525 0.1177 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4612 -2.8608 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5214 0.2579 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0505 -2.7287 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8821 -0.6309 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6231 -0.7404 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0379 0.9131 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8240 0.5452 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0816 -2.9858 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2318 -1.8987 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1962 3.2156 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9312 3.5092 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1486 4.5526 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3999 2.9898 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 11 1 0 0 0 0 + 4 23 2 0 0 0 0 + 5 28 1 0 0 0 0 + 5 42 1 0 0 0 0 + 6 28 2 0 0 0 0 + 7 17 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 18 2 0 0 0 0 + 10 17 1 0 0 0 0 + 10 26 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 30 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 28 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 37 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 38 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 39 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 40 1 0 0 0 0 + 27 41 1 0 0 0 0 +M END +> +5359476 + +> +0.8 + +> +1 +102 +31 +53 +43 +92 +85 +38 +79 +73 +29 +16 +71 +36 +70 +100 +69 +35 +4 +110 +19 +103 +101 +11 +33 +87 +77 +80 +17 +2 +96 +104 +30 +83 +65 +34 +72 +47 +81 +46 +20 +42 +95 +21 +8 +76 +5 +84 +48 +57 +88 +56 +64 +13 +105 +90 +62 +24 +26 +49 +68 +6 +50 +94 +106 +89 +3 +37 +93 +109 +107 +9 +97 +14 +7 +75 +40 +32 +41 +52 +54 +61 +78 +23 +45 +15 +63 +98 +111 +51 +108 +74 +91 +86 +27 +39 +28 +99 +67 +66 +12 +22 +59 +82 +44 +60 +55 +58 +18 +25 +10 + +> +42 +1 1.45 +10 -0.62 +11 -0.01 +12 -0.15 +13 -0.15 +14 0.1 +15 -0.15 +16 -0.15 +17 0.51 +18 0.42 +19 -0.15 +2 -0.65 +20 -0.14 +21 0.03 +22 -0.14 +23 0.54 +24 -0.14 +25 -0.15 +26 0.16 +27 -0.15 +28 0.71 +29 0.15 +3 -0.65 +30 0.15 +31 0.15 +32 0.15 +33 0.42 +34 0.4 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +42 0.5 +5 -0.65 +6 -0.57 +7 -0.76 +8 -0.46 +9 -0.49 + +> +6 + +> +14 +1 10 acceptor +1 2 acceptor +1 21 anion +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +1 8 donor +1 9 acceptor +3 5 6 28 anion +6 10 17 19 25 26 27 rings +6 11 12 13 14 15 16 rings +6 18 20 21 22 23 24 rings + +> +28 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0051C77400000001 + +> +84.0593 + +> +71.468 + +> +10439779 11 18267576000165014888 +10595046 47 18341609364942124647 +11070050 100 16081088177701453752 +11101153 10 18339078302565859605 +13878862 14 18041541612103308686 +14528608 73 18411699928008259262 +14848178 96 17968661647855616628 +15001296 14 18335138734580766209 +15064981 194 18262816175968598199 +15183329 4 18341896289894236397 +15289351 153 18341607188206335912 +17844677 252 18409175432300159243 +20567600 9 18408890654656686492 +20715895 44 18411136970108182698 +21033648 144 18040990795348290599 +21033648 29 16805605923058426274 +21298829 104 18410576227889835904 +22122407 14 18408330981731481891 +23559900 14 17845647024294129291 +245318 6 17751935849768556812 +249057 3 18408605847149942046 +25269216 80 15769502031882645673 +2838139 119 18408321064831362593 +3004659 81 18129942274274011610 +34797466 226 17774731955864733455 +393628 179 17696186290205677880 +44317340 157 18336270128003520347 +508706 21 17095521769079275237 +5104073 3 18040999574250907355 +513532 50 18201728375308048284 + +> +530.81 +16.9 +3.73 +1.32 +16.49 +2.36 +0.04 +5.52 +2.14 +-3.28 +0.24 +-0.26 +0.22 +-2.44 + +> +1138.87 + +> +291.7 + +> +2 +5 +10 + +$$$$ +5353894 + -OEChem-09031415243D + + 19 19 0 0 0 0 0 0 0999 V2000 + 3.6594 0.2105 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9872 -0.9807 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4712 0.3273 0.1851 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.1863 -0.1864 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2319 -0.3491 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0009 1.2742 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9191 -2.4448 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3985 0.9817 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2261 1.8227 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4469 -0.6554 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0822 -1.0198 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8143 1.9865 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4296 -2.8105 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3574 -2.7956 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9122 -2.9059 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3790 1.4385 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3630 2.8980 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7224 -1.7004 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2979 1.1439 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 18 1 0 0 0 0 +M CHG 1 3 1 +M END +> +5353894 + +> +0.4 + +> +1 +2 + +> +16 +1 -0.63 +10 -0.19 +11 0.15 +12 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.29 +2 -0.57 +3 0.38 +4 0.1 +5 -0.05 +6 -0.15 +7 0.37 +8 -0.15 +9 -0.15 + +> +1.2 + +> +3 +1 2 cation +1 3 donor +6 2 4 5 6 8 9 rings + +> +10 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0051B1A600000001 + +> +33.6686 + +> +15.223 + +> +12716758 59 18413108342611371754 +13024252 1 15068342310912967361 +14325111 11 18338516322589400688 +16714656 1 18410855451659637465 +16945 1 18410848888865213233 +193761 8 17834112327053189257 +20871998 184 18200317739658275543 +21040471 1 18339074882927821123 +23235685 24 18339356371016520749 +23552423 10 17972033905757654212 +241688 4 15745282650669832251 +2748010 2 18265899042778328399 +29004967 10 15068625946168524656 +369184 2 16008747996094962816 +5084963 1 17914325788686217331 +6333449 129 18412823598969291984 + +> +189.96 +3.84 +2.03 +0.6 +3.54 +0.87 +0 +-0.82 +0.26 +-1.04 +0 +-0.02 +0 +-0.02 + +> +384.132 + +> +111.1 + +> +2 +5 +10 + +$$$$ +5353831 + -OEChem-09031415243D + + 42 42 0 0 0 0 0 0 0999 V2000 + 0.1014 3.0917 -0.0948 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4071 -0.0188 -1.6756 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0711 -1.6179 -1.1668 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.2874 -0.9868 -2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4076 -2.3478 0.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5521 0.9189 0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0081 0.6252 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2813 0.0417 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1252 -1.2187 -1.6838 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.4963 -1.3616 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1133 -0.1271 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4293 2.2028 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3338 1.8836 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6996 3.1706 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8271 1.5980 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7313 1.5574 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9386 -3.6800 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4071 -1.9753 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1595 -0.1237 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2356 -1.0114 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5608 -0.6209 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3803 -1.7902 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8266 -1.1152 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2994 1.4010 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3133 2.9079 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9700 1.1139 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5791 2.3920 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0464 3.9776 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9978 3.4417 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6607 2.1470 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2230 0.4715 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1336 -4.4236 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4514 -3.7304 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6431 -3.9856 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8270 -1.9045 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5993 -2.7161 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9292 -1.0221 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1711 0.7187 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0917 -1.5958 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4500 -1.7034 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2154 -0.2625 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0504 -0.4070 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 38 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 +M CHG 2 3 -1 9 1 +M END +> +5353831 + +> +1 + +> +1 +67 +94 +136 +165 +44 +34 +115 +83 +19 +98 +156 +100 +14 +134 +66 +63 +32 +168 +60 +87 +158 +24 +176 +84 +21 +41 +9 +82 +151 +146 +167 +16 +45 +152 +17 +118 +89 +37 +36 +11 +145 +177 +160 +53 +147 +129 +12 +104 +99 +43 +79 +142 +140 +109 +122 +76 +42 +30 +39 +26 +162 +132 +47 +85 +62 +144 +111 +96 +170 +23 +20 +64 +46 +80 +159 +91 +137 +141 +54 +125 +174 +28 +51 +40 +148 +65 +163 +73 +150 +164 +155 +153 +68 +123 +10 +157 +29 +58 +113 +166 +25 +103 +55 +131 +127 +149 +101 +124 +22 +13 +107 +135 +95 +161 +52 +120 +4 +154 +117 +139 +105 +92 +86 +57 +77 +6 +70 +15 +61 +169 +119 +97 +171 +173 +133 +175 +18 +2 +7 +126 +48 +56 +74 +69 +33 +102 +31 +108 +121 +71 +72 +128 +3 +50 +138 +27 +116 +81 +5 +8 +35 +38 +172 +78 +93 +49 +130 +75 +90 +88 +110 +106 +59 +143 +114 +112 + +> +25 +1 -0.46 +10 0.45 +11 0.2 +12 0.23 +13 0.05 +14 0.41 +15 0.37 +16 -0.11 +17 0.27 +18 0.27 +19 0.2 +2 -0.08 +20 0.05 +21 0.37 +3 -0.52 +30 0.15 +31 0.4 +38 0.4 +39 0.15 +4 -0.52 +5 -0.81 +6 -0.57 +7 -0.87 +8 -0.87 +9 0.84 + +> +10 + +> +10 +1 3 acceptor +1 3 anion +1 4 acceptor +1 5 cation +1 6 acceptor +1 7 cation +1 7 donor +1 8 cation +1 8 donor +5 2 6 11 13 16 rings + +> +21 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0051B16700000001 + +> +47.1095 + +> +50.883 + +> +10366900 7 18342733018248320588 +117890 22 18195252345755670915 +12156800 1 15536247099163854731 +12633257 1 18339935908181112579 +13402501 40 18343297067808243403 +14251745 187 18271514304411806304 +15415430 2 18337949000586352953 +15664445 248 16739753049820730117 +20397935 3 18042698362601832830 +20600515 1 18261112941725017436 +20603629 256 16199872748493393182 +23557571 272 18342188721649173404 +35225 105 17825634890265448991 +57091435 65 17832709349984356972 +57307002 85 18129960970577498302 +7987 15 18193007130100515787 +9862886 166 18334286579151892552 + +> +403.23 +8.31 +3.87 +1.99 +8.6 +0.02 +1.12 +3.78 +-0.22 +-3.61 +-1.27 +0.51 +0.56 +2.19 + +> +771.005 + +> +250.1 + +> +2 +5 +10 + +$$$$ +5353792 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + 2.5585 1.3100 -1.0647 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6437 0.8788 0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8834 -1.1497 -0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0444 0.4660 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2816 -0.5457 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2558 -1.6617 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6658 0.0395 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3399 2.1443 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2382 0.4624 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7334 -0.4176 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1582 -0.0474 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1819 -0.6746 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4044 -0.0074 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1066 -1.8856 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2097 1.0887 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7062 1.3269 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2800 0.0260 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1880 -0.0537 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2965 -0.9516 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3934 -2.2315 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3972 -2.3598 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5466 2.0146 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2123 2.5492 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0201 2.8859 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0739 1.5308 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5287 -1.4748 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3809 -0.3101 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0837 -2.1389 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4137 -1.7308 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7628 -2.7468 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9582 1.7701 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +5353792 + +> +0.6 + +> +2 +6 +8 +4 +1 +7 +5 +3 + +> +18 +1 -0.08 +10 -0.11 +11 -0.01 +12 -0.18 +13 -0.15 +14 0.18 +15 -0.11 +2 -0.79 +25 0.15 +26 0.15 +27 0.15 +3 -0.7 +31 0.15 +4 0.37 +6 0.25 +7 0.49 +8 0.37 +9 -0.14 + +> +2.8 + +> +3 +3 2 3 7 cation +5 1 11 12 13 15 rings +6 2 3 4 5 6 7 rings + +> +15 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0051B14000000002 + +> +37.9763 + +> +15.223 + +> +10366900 7 17704066313519838691 +10616163 171 18339926025156039111 +11471102 20 17894348895719243148 +11615757 297 18260548935151280820 +12107183 9 17761773962202015946 +12236239 1 18409167714074499453 +12251169 10 18409168796612038412 +12670546 56 18412821378560987648 +13167823 11 18409166601762723130 +13296908 3 16056881320966351404 +13533116 47 18335134267914752235 +13760787 19 18410294730762789270 +13897977 58 18343871030158376153 +14144814 61 18412546491947882648 +14251717 144 18040148526913642946 +15375358 24 15502373443629876104 +15375462 189 18408323289329127000 +15442244 35 18264488378203027410 +15669948 3 18201997759123645255 +17834072 33 18335138734400788214 +18186145 218 18040435486289258038 +19026448 5 18409729543120584394 +19050596 39 18409167722859593520 +19422 9 18410011009681667618 +200 152 18335697277976233151 +20279233 1 16128659651904084510 +20281475 54 18408877443057871362 +20645477 70 17313093125672713842 +22485316 2 18259699004020282279 +2255824 54 18113341933758704502 +22646028 1 18408601465602077550 +2297311 6 17703241692478141413 +23048698 100 18187082845190438296 +23402539 116 18059850662965915845 +23402655 69 18259983769058051452 +23557571 272 17203338779534134425 +23559900 14 17702955729524129958 +23598291 2 18335986346544884750 +300161 21 18410567392440033365 +312423 11 18335431123100420370 +3268164 11 17489299768318674557 +4214541 1 18342740680586150684 +474 4 17896887749588280340 +5104073 3 18411419501008564963 +5374978 207 18201432597251231155 +573450 72 18342732988326032563 +603831 33 18339635741295745782 +7615 1 18408882910640793080 +77492 1 18408888425320616432 + +> +302.58 +9.54 +1.77 +1.04 +0.24 +0.01 +-0.12 +-0.35 +0.18 +0.07 +-0.37 +-0.08 +0.08 +-1.94 + +> +616.21 + +> +177.1 + +> +2 +5 +10 + +$$$$ +5353788 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + -5.3247 0.1879 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5040 -0.5301 -1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4008 0.5834 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7765 1.8193 -0.2551 O 0 5 0 0 0 0 0 0 0 0 0 0 + -2.5046 -0.0503 0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1319 -0.2274 -0.1459 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.8965 -0.4104 -1.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3462 -0.4830 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3473 -1.2157 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1283 1.1704 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7336 -1.0032 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5192 1.3303 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0202 -0.2135 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0160 -0.4074 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0487 0.6227 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0133 -0.6874 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5008 -0.4855 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8993 -2.1182 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4358 -1.3642 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2064 1.1215 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5172 2.0426 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3865 -1.8416 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6963 -0.9420 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4739 1.4734 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0145 2.2070 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0282 -0.0749 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5745 -1.1101 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8414 -1.3667 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9995 -1.4348 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9509 -0.0437 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6896 0.2080 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 26 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 +M CHG 2 4 -1 6 1 +M END +> +5353788 + +> +0.6 + +> +1 +162 +78 +163 +164 +104 +107 +66 +46 +132 +90 +156 +114 +155 +140 +11 +116 +22 +25 +160 +89 +124 +53 +121 +109 +85 +117 +10 +136 +60 +153 +110 +123 +40 +87 +99 +51 +12 +71 +86 +62 +13 +133 +166 +83 +3 +43 +98 +23 +57 +134 +36 +64 +106 +4 +129 +45 +167 +58 +120 +37 +118 +61 +125 +149 +6 +101 +27 +97 +33 +18 +158 +128 +157 +96 +102 +159 +141 +154 +30 +138 +73 +5 +7 +19 +63 +94 +84 +35 +24 +17 +92 +56 +147 +77 +75 +105 +161 +139 +38 +127 +2 +93 +48 +144 +52 +9 +72 +113 +21 +88 +28 +111 +8 +100 +55 +130 +103 +81 +91 +70 +67 +131 +115 +126 +20 +82 +95 +59 +137 +145 +151 +50 +42 +122 +135 +41 +108 +146 +143 +54 +148 +152 +16 +31 +150 +14 +69 +119 +15 +68 +34 +65 +79 +49 +165 +44 +32 +74 +39 +112 +26 +29 +142 +80 +47 +76 + +> +17 +1 -0.56 +10 0.27 +11 0.28 +12 0.28 +13 0.18 +14 0.27 +15 0.46 +16 0.28 +2 -0.02 +26 0.15 +3 -0.43 +4 -0.86 +5 -0.28 +6 0.37 +7 -0.08 +8 -0.58 +9 0.27 + +> +5.2 + +> +3 +1 1 acceptor +5 2 6 7 13 14 rings +6 1 5 9 10 11 12 rings + +> +17 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0051B13C00000001 + +> +33.1129 + +> +15.223 + +> +10354089 29 18411418406445979450 +10968037 39 8286196158515883225 +11401426 45 15697997435746964818 +114248 4 10879992458292608826 +12107183 9 17613711518592166656 +12236239 1 18201997733897010866 +12507557 5 18272933829710471209 +12714333 28 12391510889017547026 +13167823 11 18333448763554449930 +13214271 11 18201720652692969101 +13288520 33 17167861963200914151 +13675066 3 18131628998140430810 +13740256 8 13118296879338770937 +1420 363 14129060301108428026 +14251718 22 9727630609441452258 +14251764 18 18259701221035699376 +14341114 176 18260834821070025352 +18222031 100 15502371266065671902 +19433438 28 18408321107480615305 +19489759 90 18409446981923297417 +20645477 56 17132109152327522204 +20645477 70 16558200301808187302 +20871999 31 10231753375320523445 +21150785 3 12535342364797654985 +23035841 295 13117999985635254576 +23402539 116 18412539925306871135 +23402655 69 11311786054924926523 +23536379 177 18409448072918882746 +23559900 14 18409166593146285083 +26918003 58 18335422374025256859 +2916195 48 14764624218341451026 +351380 180 18408604772806257249 +3545911 37 18343303647566311011 +42 15 18186803577906071470 +4214541 1 18408041810215587529 +42788 4 18410575089269289250 +5104073 3 18338802324287562417 +7495541 125 17916586578151348507 + +> +306.45 +13.46 +1.25 +0.92 +9.01 +0.34 +-0.25 +-0.58 +3.95 +-0.59 +0.06 +-0.04 +-0.12 +-0.19 + +> +622.036 + +> +178.3 + +> +2 +5 +10 + +$$$$ +5353656 + -OEChem-09031415243D + + 27 29 0 0 0 0 0 0 0999 V2000 + 4.4882 -0.6043 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2503 -1.5065 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4619 0.3344 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7012 0.7168 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5889 1.9139 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2995 -0.6256 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6386 0.5858 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9726 1.6606 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6351 -0.7771 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9470 -0.8441 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6678 1.5851 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2136 -1.2660 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3099 -2.1163 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9505 1.1973 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3137 -0.2539 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7162 2.1287 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1368 2.7996 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6826 2.4206 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9129 1.7352 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3442 -2.5089 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4615 0.1632 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4041 2.6345 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4775 -2.3159 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9750 -2.2016 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5985 -2.9464 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9085 -2.2433 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7596 1.9185 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 14 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 1 0 0 0 0 +M END +> +5353656 + +> +0.4 + +> +1 + +> +19 +1 -0.57 +10 0.1 +11 -0.15 +12 -0.14 +13 0.14 +14 -0.14 +15 0.54 +2 -0.6 +20 0.4 +21 0.4 +22 0.15 +23 0.15 +27 0.15 +3 -0.87 +4 -0.14 +5 0.14 +6 0.1 +8 0.37 +9 -0.04 + +> +0.6 + +> +8 +1 1 acceptor +1 2 cation +1 2 donor +1 3 cation +1 3 donor +5 2 4 6 7 10 rings +6 3 4 5 6 8 9 rings +6 7 10 11 12 14 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +12 + +> +0051B0B800000001 + +> +50.8285 + +> +40.79 + +> +10062212 137 18410283692744434706 +10608611 8 18411133649539735304 +10922523 26 18272371966504763670 +10967382 1 18338797797449897907 +11132069 177 18411412899802254720 +11769659 78 18409726291814653378 +12032990 46 18338239391693493947 +12932764 1 17385996248109420521 +13140716 1 18411982459678767793 +13380535 76 18339641127295394175 +14144814 61 18410573968172074688 +14325111 11 18410574006732049000 +14790565 3 15667341231168459817 +15196674 1 18410856585731502624 +15219456 202 18341327876816482048 +15442244 35 18194118512880799562 +15536298 74 18342738550678010784 +15775835 57 18114747014470507444 +16945 1 18267305326708559361 +17802600 8 18411695495659934408 +17804303 29 18412830187649603620 +17844478 74 18262244425247125779 +18186145 218 18409729547468429124 +200 152 17917986183507550341 +20510252 161 18342739662583982441 +21267235 1 18410302418733273387 +21501502 16 18409451400985936164 +221490 88 18337678619457134386 +2334 1 18338797917788233409 +23402539 116 18412254043266557430 +23402655 69 18197484144228899509 +23463225 33 18408040689281903108 +23557571 272 18272943729746959071 +23559900 14 18270677551063365442 +2748010 2 18411978096039389485 +2871803 45 18335694005380315847 +3312278 4 18411700967543078795 +335352 9 18266740177578869596 +5104073 3 18411418431851930112 +528886 8 18338792321472207624 +53812653 166 18340764849812027944 +57096353 35 18264773331733983204 +6333449 129 18411135810166423269 +69090 78 18341045238335988493 +7364860 26 18195807358420144538 +8809292 202 18334580165440817323 +9709674 26 18411425024632484062 + +> +292.86 +6.48 +2.08 +0.62 +2.12 +0.11 +0 +-0.96 +-0.32 +-1.19 +0.01 +-0.04 +0.04 +0.16 + +> +648.499 + +> +156.6 + +> +2 +5 +10 + +$$$$ +5324346 + -OEChem-09031415243D + + 43 43 0 0 0 0 0 0 0999 V2000 + -5.2918 -1.8005 -0.3507 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8060 -0.0916 0.8819 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6138 0.1430 -1.2713 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4715 -4.0544 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3471 2.1361 0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9747 1.9615 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6192 4.9247 -0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1336 -1.1244 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4822 -0.2351 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0253 -2.1855 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5604 0.8016 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8924 0.4736 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6450 -3.1031 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8448 1.4922 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2935 -0.8511 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5994 -0.1385 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1983 1.1861 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6470 -1.1572 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0463 -0.4663 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7088 3.4197 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0669 -4.9550 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1987 3.6242 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3876 -1.6053 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7396 -0.5014 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2433 0.2667 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9027 -0.8461 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8208 -1.7096 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4467 -2.7887 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2489 -2.5186 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8575 -3.6237 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5566 2.5304 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5933 -1.6768 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9334 1.9862 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9407 -2.1950 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1329 4.1849 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4704 3.4829 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6905 -5.6586 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7002 -4.4136 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2974 -5.5194 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7625 2.8329 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4328 3.5372 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1193 5.6619 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6080 5.0627 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 22 1 0 0 0 0 + 7 42 1 0 0 0 0 + 7 43 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 +M END +> +5324346 + +> +1 + +> +1 +16 +35 +11 +34 +17 +19 +24 +21 +27 +32 +7 +6 +4 +28 +22 +8 +30 +10 +20 +33 +25 +29 +36 +14 +13 +18 +2 +23 +15 +3 +31 +5 +9 +12 +26 + +> +26 +1 -0.34 +11 0.3 +12 0.09 +13 0.28 +14 -0.15 +15 -0.15 +16 -0.14 +17 -0.15 +18 -0.15 +19 1.16 +2 -0.34 +20 0.28 +21 0.28 +22 0.27 +3 -0.34 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +4 -0.56 +42 0.36 +43 0.36 +5 -0.22 +6 -0.51 +7 -0.99 +9 0.06 + +> +10 + +> +5 +1 4 acceptor +1 6 acceptor +1 7 cation +1 7 donor +6 12 14 15 16 17 18 rings + +> +22 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00513E3A00000001 + +> +37.5644 + +> +25.371 + +> +10411042 1 18194403286709294322 +11056379 131 17402620641480445470 +12107183 9 18054518997923247329 +12788726 201 17323522887089439858 +13009979 54 17915464899997034520 +13533116 47 18342735248117042899 +13540713 5 18202291273400368329 +13955234 65 18341332287927185152 +13968360 50 18266170820099017500 +14178000 29 18268145366672520818 +14508225 48 18122618362801083476 +15878777 1 9364292740774460648 +15927050 60 18196939000513944734 +167882 2 18410574019558811782 +17492 89 18411979165971848163 +1813 80 18264763269074215802 +18915476 22 18264505038091025442 +20286276 3 18409451358511198897 +20600515 1 17697325010430694628 +20645477 70 18335692867287582147 +22849339 104 17400669485193322276 +23366157 5 18260550026368483496 +23559900 14 18339351986002526875 +23566358 27 18411975892563125678 +3004659 81 18043536006322865118 +3421961 26 18341326713112616010 +4409770 3 17325486605918884492 +5385378 56 18339085994040501368 +59755656 215 18336548317325351884 +6025842 7 18338230573946066349 +6700243 42 17195754173218716142 +7364860 26 18411135865932640848 +77188 2 18266459798620698356 +9709674 26 18408321103507628795 +9841814 1 18114732751158398866 +9981440 41 17975976780535880280 + +> +409.23 +12.5 +6.12 +0.81 +9.3 +1.7 +0 +-7.22 +2.21 +-18.17 +1.51 +0.11 +-0.11 +-0.24 + +> +820.289 + +> +242.6 + +> +2 +5 +10 + +$$$$ +5323926 + -OEChem-09031415243D + + 24 25 0 1 0 0 0 0 0999 V2000 + 2.2306 -1.6206 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0004 -0.5775 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6716 1.0180 0.5994 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4982 -0.4101 0.9344 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1686 1.0939 -0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8829 -1.1758 -0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7328 -0.1551 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9947 -0.5953 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3669 1.0614 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8762 -0.1104 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0536 1.4715 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0924 -0.7045 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4762 2.0108 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2536 -2.0551 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0635 -0.5248 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7023 0.0607 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2689 -0.0295 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2098 -1.6545 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7896 0.9889 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7425 1.9790 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1205 2.5367 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7590 0.9336 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3912 1.3698 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2842 -2.2381 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 +M END +> +5323926 + +> +0.4 + +> +1 +2 + +> +11 +1 -0.68 +10 0.45 +11 0.27 +2 -0.57 +24 0.4 +3 -0.81 +4 0.27 +5 0.27 +6 0.28 +8 0.06 +9 0.06 + +> +1 + +> +5 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 cation +8 3 4 5 6 7 8 9 10 rings + +> +11 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00513C9600000001 + +> +25.8783 + +> +25.371 + +> +10702982 57 17557128807912644284 +12423570 1 10928254344357129028 +13024252 1 17467938271582741110 +137420 1 13011447417282646028 +14128692 85 18116730533531554622 +15557651 10 17558818727040813385 +16945 1 18269544099728329672 +20653085 51 14402405643188305440 +21040471 1 17385724720609211945 +21922407 69 17059516100305874659 +241688 4 17969225538306746149 +29004967 10 17916016854860525078 +5084963 1 17967540034341803583 +528862 383 17988634220797491434 +68250623 7 18270963427622042216 + +> +209.66 +2.8 +1.51 +1.25 +1.18 +0.02 +0.06 +-0.3 +-0.14 +-0.7 +0.04 +-0.23 +0.02 +0.55 + +> +438.182 + +> +120.9 + +> +2 +5 +10 + +$$$$ +5311412 + -OEChem-09031415243D + + 61 64 0 1 0 0 0 0 0999 V2000 + -0.3564 -2.1074 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1594 0.1280 -0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2296 -0.1013 1.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7524 -0.1785 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8423 1.0404 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0757 0.3025 0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5532 0.9257 -0.6199 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2741 -0.3432 -0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1567 1.8109 0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7138 2.2382 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0527 -1.4167 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3889 -1.6234 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7597 -0.4757 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3741 2.2005 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0162 -0.4053 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0961 0.1007 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2863 -0.4448 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8066 2.0849 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4639 0.8560 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7866 2.7693 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8706 -0.7666 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4599 -1.6280 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3508 -1.9217 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5740 0.9699 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5639 -1.5212 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2069 -0.2098 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5926 -2.2837 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6686 1.1154 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4585 0.8365 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3523 -0.1668 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7434 1.9232 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6513 2.4506 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3947 3.1415 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9874 -1.3329 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6129 -2.3257 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8270 -2.4258 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9004 3.0619 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3863 2.4135 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4258 -1.4051 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1353 -0.2941 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7384 0.3087 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 0.7107 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9239 -0.9277 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0656 0.3916 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8189 2.0386 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3532 2.9958 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1975 2.8445 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8016 2.4521 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8540 3.7766 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6246 -1.8048 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8992 -0.6119 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2302 -0.1177 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0464 -2.6254 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4354 -1.3644 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4911 -2.2683 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3421 -2.4730 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0402 1.9313 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0179 -2.3894 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6173 -3.3583 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6165 -1.7497 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5014 -2.0194 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 54 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 26 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 53 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 55 1 0 0 0 0 + 23 56 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 57 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 27 61 1 0 0 0 0 +M END +> +5311412 + +> +0.8 + +> +1 +2 + +> +18 +1 -0.68 +12 0.28 +13 0.28 +17 0.45 +18 0.14 +19 -0.28 +2 -0.57 +22 -0.29 +23 0.06 +24 -0.14 +25 -0.14 +26 0.54 +3 -0.57 +53 0.15 +54 0.4 +57 0.15 +58 0.15 +6 0.06 + +> +3.4 + +> +9 +1 1 acceptor +1 1 donor +1 2 acceptor +1 27 hydrophobe +1 3 acceptor +5 4 5 6 9 10 rings +6 13 19 22 24 25 26 rings +6 4 5 7 8 11 12 rings +6 7 8 13 14 18 19 rings + +> +27 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00510BB400000001 + +> +104.8938 + +> +45.768 + +> +11045977 3 18113058238157379387 +11405975 8 18202279212477618434 +11552529 35 17985828374556183403 +11578080 2 17344619577389521362 +11961588 58 12031502151847500639 +12035758 1 18129932396144000154 +12236239 1 17386011637193487700 +12403259 226 18335413573722104972 +12403259 415 18409163324644881500 +12422481 6 18342742879809807835 +12553582 1 18334566958316103117 +12596602 18 17240489095550730688 +12616971 3 18130784568403706711 +12633257 1 17704070707002162197 +12788726 201 17131291136988309712 +13009979 54 17822862974344303348 +13140716 1 18411980221948422449 +13224815 77 18338789113163422389 +13583140 156 17314484072084501805 +13675066 3 18341608226421914889 +14178342 30 18125165939532368857 +14341114 176 18261116265881497873 +14955137 171 18342184340455392704 +15196674 1 18410009965909695077 +15209289 33 18186520999038538843 +15475509 84 18059298660452207168 +15788980 27 18334290950890626743 +16945 1 18335971030290489855 +17349148 13 18060698394535360846 +17492 89 18335976566699052266 +1813 80 17095524032563664613 +19591789 44 18408318878466408934 +20028762 73 18272926141872635535 +20261772 1 18341613741460564383 +20739085 24 18336557087273952309 +20775438 99 11605951788908725825 +21033648 29 17845072026629876000 +21267235 1 18335708187757953074 +21421861 104 18334845161313517008 +21792934 111 18334296445172163577 +22182313 1 18057046800381735823 +23503953 91 17275103942033046165 +23522609 53 18045817578248505404 +23559900 14 18334006190327536956 +335352 9 18337666399953463309 +350125 39 18411142420010607808 +392239 28 18409741651213764395 +4093350 32 17060341851778597616 +465052 167 18261120668186241435 +5104073 3 18271525394112232515 +633830 44 18343014531969407558 +7495541 125 18409730647460111288 + +> +538.04 +11.75 +2.59 +1.45 +2.57 +0.66 +0.09 +-2.98 +-4.88 +-1.75 +-0.14 +0.48 +-0.27 +0.22 + +> +1153.259 + +> +295.6 + +> +2 +5 +10 + +$$$$ +5311304 + -OEChem-09031415243D + + 53 58 0 1 0 0 0 0 0999 V2000 + -3.1107 -0.4744 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0659 -2.3162 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1636 -1.6614 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7303 1.8279 0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0089 0.2715 0.8437 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7345 -0.6759 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3700 -1.2764 -0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3736 -0.1139 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0482 -1.4671 0.9125 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1224 -0.2116 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3406 0.5165 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1961 -1.9794 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4470 -2.3773 -0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6980 1.0734 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0773 0.7353 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2475 -3.0249 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7035 1.3930 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6725 0.6252 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1361 1.1845 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1161 0.6863 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4530 2.4775 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7423 -0.6903 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5382 1.2737 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4244 1.6968 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0646 -0.1278 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7971 2.6354 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1326 -0.5552 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9760 -2.0981 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2097 -1.0875 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8641 0.2964 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6118 -2.4987 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6368 -1.2705 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1287 -3.1577 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6429 0.7921 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3134 1.9774 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7127 1.7439 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6059 0.8153 2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5842 -3.5381 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8083 -3.7912 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8059 2.1978 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6430 1.2677 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4209 -2.8218 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7557 0.7826 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0136 3.2025 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3279 -1.5407 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7994 -0.9488 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8298 1.5919 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7824 2.0720 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9748 -0.4477 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1872 -0.2808 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9950 -1.3542 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3547 3.4923 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0787 2.6404 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 51 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 53 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 17 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 24 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 44 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +5311304 + +> +0.8 + +> +1 +3 +2 +4 + +> +24 +1 -0.36 +11 -0.14 +13 0.28 +14 0.14 +15 0.27 +17 -0.14 +18 0.08 +19 0.27 +2 -0.68 +21 -0.15 +24 0.08 +26 -0.15 +3 -0.68 +4 -0.53 +42 0.4 +44 0.15 +5 -0.81 +51 0.4 +52 0.15 +53 0.45 +6 0.14 +7 0.28 +8 0.27 +9 0.28 + +> +4.4 + +> +13 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 donor +1 5 cation +4 20 22 23 25 rings +5 1 6 9 11 18 rings +6 11 17 18 21 24 26 rings +6 5 6 7 8 10 15 rings +6 6 7 8 11 14 17 rings +6 6 7 9 12 13 16 rings + +> +26 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00510B4800000001 + +> +105.2999 + +> +68.036 + +> +10165383 225 18272095950722065409 +10863032 1 18343014467529158067 +10871710 139 18262519320117628814 +10948715 1 18263925436602235249 +11315181 36 17386005139820760676 +12011746 2 18410004438571667421 +12035759 4 18189598588040552271 +12403814 3 18410862095942545370 +12422481 6 18195836100546739027 +12592029 89 18263364686030869978 +12633257 1 16269977811232728594 +12714826 92 18200590418905746370 +13140716 1 18189630491284928013 +13224815 77 13334727999888730888 +14251751 93 18408318887309297746 +14713325 29 18408891749683540379 +14790565 3 17983302525469012464 +14955137 171 18048323537758503043 +16945 1 18186811296173253523 +17357779 13 17913748773105435079 +17492 54 17898257629644301325 +17980427 23 17749683947112812309 +21033648 29 18272362075380314808 +21236236 1 18411980286314351180 +21756936 100 17603304856374773648 +22182313 1 18267890318677152831 +23227448 37 18410857642378035774 +23402539 116 18040718086684433256 +23419403 2 17545646315931480123 +23559900 14 17918275368683878056 +238 59 17471544665727625005 +2748010 2 17899987028127418621 +3286 77 17130708481639978810 +34934 24 17895189957400137149 +350125 39 18343866636623084299 +3729539 64 17910972248901087270 +4340502 62 17988375775704531849 +44062 13 18412547600761978486 +469060 322 13335027169645508912 +5265222 85 18337408123213288030 +559249 180 18413387614897990214 +633830 44 17458349658747808848 +9862522 239 18187916232060251884 + +> +506.61 +8.62 +2.86 +1.45 +13.26 +0.7 +-0.39 +-2.99 +0.89 +-2.91 +1.09 +-0.28 +0.07 +0.08 + +> +1139.203 + +> +263.3 + +> +2 +5 +10 + +$$$$ +5311030 + -OEChem-09031415243D + + 52 55 0 1 0 0 0 0 0999 V2000 + 1.6291 -0.0599 -1.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7942 -0.8063 0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6616 -0.7685 0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7045 -2.2841 0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8652 -1.7826 0.5274 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1753 -0.4125 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8500 -2.7301 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9199 0.0925 -0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3850 -2.4994 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6805 -2.1931 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5260 -0.4332 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9133 1.5977 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4693 -0.2880 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8574 2.4721 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9640 2.0096 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3713 -0.0479 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6760 -0.7733 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7367 -0.6088 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0514 -1.3577 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6930 -0.6404 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8518 3.8411 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9583 3.3785 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9022 4.2943 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2056 -0.6822 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7785 -2.8420 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8854 -1.8629 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5467 0.3370 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3714 -0.0361 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6698 -2.5151 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1103 -3.7909 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9075 -2.8025 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4408 -2.1970 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5040 -1.4746 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8889 0.1348 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5438 0.7579 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0658 -0.8620 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4201 0.5041 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4661 1.0166 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7713 -0.1237 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2376 -1.3673 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7919 0.2530 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 2.1470 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9873 1.3332 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6156 -1.6244 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1669 0.0001 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9512 -2.4259 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7037 -1.2805 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6264 -1.1398 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9504 0.3856 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8026 4.5545 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9923 3.7319 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8953 5.3601 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 22 2 0 0 0 0 + 15 43 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 50 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 52 1 0 0 0 0 +M END +> +5311030 + +> +0.8 + +> +1 +45 +10 +15 +44 +37 +27 +16 +25 +36 +41 +31 +26 +19 +18 +13 +14 +24 +33 +21 +23 +8 +40 +29 +9 +35 +12 +20 +4 +7 +32 +17 +39 +42 +28 +38 +6 +11 +43 +34 +22 +5 +3 +2 +30 + +> +24 +1 -0.68 +10 -0.29 +12 -0.14 +13 0.27 +14 -0.15 +15 -0.15 +16 0.27 +17 0.27 +2 -0.81 +21 -0.15 +22 -0.15 +23 -0.15 +31 0.15 +32 0.15 +37 0.4 +4 0.14 +42 0.15 +43 0.15 +5 0.14 +50 0.15 +51 0.15 +52 0.15 +8 0.42 +9 -0.29 + +> +6.8 + +> +6 +1 1 acceptor +1 1 donor +1 2 cation +6 12 14 15 21 22 23 rings +6 2 16 17 18 19 20 rings +7 3 4 5 6 7 9 10 rings + +> +23 + +> +2 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00510A3600000001 + +> +81.6301 + +> +30.446 + +> +10165383 225 17323842161677858449 +11405975 8 18409452514400558267 +11582403 64 15765816614324027064 +12160290 23 17617953425899309180 +12363563 72 18336270033256004271 +12516196 113 18411134706080669090 +12532896 13 8790298025057737792 +12549972 3 17967539004114311569 +12553582 1 18339935822113272847 +12616971 3 18060422448200009583 +12707595 3 18335424556153875815 +12730499 353 18048329026726284955 +12788726 201 17831855755187810625 +13004483 165 18194670476023314059 +13052359 8 17615401463769765341 +13134695 92 18410002234978897677 +13140716 1 17978226389488904784 +13533116 47 18338525261292206243 +13540713 4 17555158157439617466 +13583140 156 18264770029564008791 +13681431 1 18410863161173588476 +13690498 29 17626120650332933470 +13911987 19 18043557021729330486 +13955234 65 18265339593566164569 +14866123 147 17111278621119587139 +14955137 171 18270130118441844638 +15230672 131 17613439261845712772 +15420108 30 17841688988781664520 +15842332 3 17702667804002575071 +17349148 13 17418371407319503431 +17357779 13 18196636428609591373 +17868525 174 18409168771422977353 +17980427 23 17345454037563028903 +1813 80 18201166455213159591 +18222031 100 18272366434423921199 +18785283 64 18190458466104850265 +19078846 21 18269854046544373057 +20369508 70 18408604777423088247 +20645477 70 18336263548213973095 +20739085 24 18201725037237627118 +21033648 29 17559374900042185715 +21049683 271 18261121815106215476 +21120745 212 18124617292352799836 +21250096 35 18335699386731803131 +2132832 1 18131349692370423897 +21344244 78 18202277013976492601 +21524375 3 17623291988580691653 +21641784 216 18190480276623948412 +2255824 54 18269280229985913861 +23419403 2 18046311263601473548 +23558518 356 17543066780069801114 +23559900 14 17749107842244073671 +283562 15 18119532038115684794 +3091708 16 9357030328316809368 +312423 11 18271821150524933115 +314173 41 18409171008499694419 +314173 85 18269837523362365906 +3380486 145 17981848000729155140 +350125 39 17688595278684069282 +5895379 119 15984007898239046705 +59025328 239 17698115718077827213 +6442390 28 17400939981468044129 +6443956 14 18411134731818473625 +6786 2 17542804443493423636 +6823239 73 16733270153000540575 +70251023 43 18269284456719672746 +7164475 11 17974851666682210438 +7364860 26 18339643459288523568 +7471813 234 18202278109182875569 +7615 1 17775012327593816657 +81228 2 17976263426426302896 +9841814 1 18412270544662855087 +9971528 1 18272650130098813531 +9981440 41 17691676110433981353 + +> +462.48 +8.59 +4.57 +1.46 +14.9 +5.91 +0.05 +-8.08 +-0.29 +-4.78 +-0.38 +0.12 +0.14 +0.4 + +> +998.781 + +> +257.2 + +> +2 +5 +10 + +$$$$ +5289006 + -OEChem-09031415243D + + 50 53 0 1 0 0 0 0 0999 V2000 + -1.9903 0.8163 -1.9398 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8551 0.1402 2.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0360 -0.4893 -0.2598 O 0 5 0 0 0 0 0 0 0 0 0 0 + -5.2321 0.4782 1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1964 0.6846 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1327 -2.2617 0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9049 1.0152 0.4786 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2589 0.9499 0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0865 1.8327 -0.4222 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6824 0.1107 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7379 -0.0355 -0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9385 1.6790 0.5846 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9234 0.8268 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7179 1.0893 -2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7992 -1.2449 -2.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1402 -0.0143 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2405 0.5080 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3836 -0.2348 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5260 0.4380 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2541 -1.6100 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5867 -0.3172 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2975 -2.3528 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6559 1.8326 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4568 -1.7119 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7463 0.3446 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8150 2.4735 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8581 1.7310 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4150 -3.0113 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7789 -3.6671 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4801 2.8451 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2936 -0.9937 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6710 2.6169 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7926 2.0073 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4556 1.3830 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7194 0.6563 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6793 -1.1454 -3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0395 -1.9512 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7762 -1.7073 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3902 0.7484 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2393 -3.4349 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8669 2.4516 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2615 -2.3127 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5743 -0.2158 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9032 3.5528 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7602 2.2306 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0744 -2.3398 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0453 -3.7917 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3598 -4.2438 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4560 -4.3343 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4302 -2.9122 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 17 2 0 0 0 0 + 6 20 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 24 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 29 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 29 50 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +5289006 + +> +0.8 + +> +1 +15 +17 +26 +20 +21 +23 +22 +6 +27 +28 +19 +9 +5 +10 +14 +11 +24 +8 +7 +13 +25 +2 +29 +18 +12 +16 +4 +30 +3 + +> +31 +1 -0.45 +10 0.23 +11 0.19 +12 0.28 +13 0.58 +16 0.91 +17 0.54 +18 0.09 +2 -0.57 +20 0.08 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.28 +3 -0.9 +39 0.37 +4 -0.9 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +5 -0.57 +6 -0.36 +7 -0.59 +8 -0.65 +9 0.44 + +> +6.8 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 donor +3 10 14 15 hydrophobe +3 3 4 16 anion +6 18 19 20 21 22 24 rings +6 19 21 23 25 26 27 rings +7 1 7 9 10 11 12 13 rings + +> +29 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0050B42E00000001 + +> +99.0436 + +> +55.903 + +> +10319926 262 13542463194227236701 +10674148 151 16988575584623037216 +10928967 22 17203028747229981919 +11578080 2 16700879687371905034 +12156800 1 17833587791066224983 +12166972 35 11025810824703988287 +12236239 1 17846788394409051312 +12553582 1 17917698081449146897 +12616971 3 18272088253913388486 +12788726 201 17131283367481622201 +12969540 114 18114177566505691990 +13583140 156 17313105267929959544 +1361 2 18334296500046570697 +13911987 19 18191323739408124100 +14114206 34 17560224852516248609 +14840074 17 18343022186097020901 +15537594 2 18060136548467649663 +16988056 13 16252771768834941398 +17138139 8 17916567864826268286 +17492 54 18263064648131912711 +17980427 23 13262401050712794855 +19319366 153 18342165657654370782 +21344244 181 17774739614034652382 +22393880 68 18265050224386731732 +22950370 63 17775847917048610069 +23516275 137 17272886201384852775 +235170 7 17749664095800116199 +23522609 53 17630634342695573489 +23557571 272 16805614637557716661 +23559900 14 16372386109474147072 +238 59 18263071124631235130 +341906 21 15285360604873824708 +469060 322 16806163409787800919 +5171179 24 11028278059576737608 +6669772 16 18040713680391120090 +8509985 295 9943802296375511842 +9981440 41 13551188862455115993 + +> +561.35 +13.12 +2.91 +1.85 +0.44 +2.5 +0.08 +-3.95 +4.31 +2.25 +0.09 +-2.41 +-0.32 +-0.18 + +> +1209.729 + +> +311.7 + +> +2 +5 +10 + +$$$$ +5284596 + -OEChem-09031415243D + + 45 49 0 1 0 0 0 0 0999 V2000 + -2.3481 -0.0431 -1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0921 2.6455 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6117 1.9732 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6888 -2.5505 -0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6104 0.3444 0.0358 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2097 0.6516 -0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4832 1.5008 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6095 0.6012 1.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5552 1.1417 -1.1443 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8033 0.2982 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7182 -0.6102 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5179 2.0544 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0363 -0.6938 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0809 -0.3545 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1438 -1.3032 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6307 2.8400 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3803 1.9644 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9039 -0.9850 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8375 -0.2778 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7726 -2.4861 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5321 -2.1555 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9478 -2.9157 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9109 -0.2685 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4967 -1.3713 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1228 1.1908 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4280 1.7467 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0771 1.2089 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3612 -0.3802 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0010 2.7299 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9628 1.2568 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6971 -0.4147 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8111 -1.4531 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8849 -1.4094 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8058 -0.3502 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2537 3.7187 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3389 3.1958 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4687 3.0200 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6603 -1.3031 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2223 0.2844 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3739 -3.0765 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4203 -3.8410 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2369 0.6979 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9331 -1.8900 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2734 -1.2967 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2143 -2.3600 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 43 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 18 21 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 40 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 +M END +> +5284596 + +> +0.6 + +> +1 +4 +3 +2 + +> +29 +1 -0.36 +11 -0.14 +13 0.14 +14 0.27 +15 -0.14 +16 0.06 +17 0.45 +18 0.08 +19 0.41 +2 -0.68 +20 -0.15 +21 0.08 +22 -0.15 +23 -0.29 +24 -0.3 +3 -0.57 +37 0.4 +4 -0.53 +40 0.15 +41 0.15 +42 0.15 +43 0.45 +44 0.15 +45 0.15 +5 -0.81 +6 0.14 +7 0.28 +8 0.27 +9 0.34 + +> +3.4 + +> +12 +1 1 acceptor +1 2 acceptor +1 2 donor +1 24 hydrophobe +1 3 acceptor +1 4 donor +1 5 cation +5 1 6 9 11 18 rings +6 11 15 18 20 21 22 rings +6 5 6 7 8 10 14 rings +6 6 7 8 11 13 15 rings +6 6 7 9 12 16 17 rings + +> +24 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0050A2F400000001 + +> +82.5979 + +> +62.969 + +> +10382601 240 17262742987754479089 +104564 63 18333729143720539123 +107951 10 18195534696452308902 +10863032 1 18270393885115205166 +10948715 1 18121221978348781624 +1100329 8 18410857655173689009 +11315181 36 18409733933743076174 +11578080 2 16485321424314029784 +12293681 4 17774729662426297473 +12423570 1 11842699984544947368 +12592029 89 17242176751589369720 +12788726 201 18192455123491597447 +13134695 92 17910958268454860383 +13140716 1 18270407199540391713 +13994607 96 13984672438307259902 +14790565 3 17977946778676375512 +15209289 33 18335138700204658123 +16752209 62 18115010996198655779 +16945 1 17970601121842186185 +1813 80 17130732615736636788 +19591789 44 17977381629619901859 +20600515 1 17245802107708838125 +23419403 2 12181851712265124355 +23493267 7 18271519780632109000 +23557571 272 18342181068117860550 +23559900 14 18340482280362331810 +23566358 2 18190732231868680212 +2748010 2 17248348632579344107 +394222 165 17464530897785531169 +404807 14 14179752979664780190 +4340502 62 17898588488039384441 +4921388 177 18336559226721274302 +59755656 520 18265614282431367421 +70251023 43 17913186926879825463 +81228 2 18337965566011099305 + +> +465.45 +6.47 +3.16 +1.54 +9.51 +0.28 +-0.12 +2.24 +2.34 +-3.41 +-0.85 +0.07 +0.13 +0.12 + +> +1048.036 + +> +242.1 + +> +2 +5 +10 + +$$$$ +5284557 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + 4.7515 0.4422 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2804 1.3813 -1.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5083 -0.6274 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3277 0.0318 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1225 -1.0955 -0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6791 0.1474 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1369 -0.2473 0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5589 1.2734 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6795 0.2787 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1244 0.9277 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4717 -1.6575 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6356 -1.8184 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8682 -1.0210 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7700 -0.9225 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5696 -0.9039 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0731 -2.1690 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9998 0.9679 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1319 -1.2131 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4937 1.8186 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6561 1.4510 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7835 -0.4060 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2909 0.9573 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6367 2.4042 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3341 0.1169 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2496 -1.8217 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7760 0.8377 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4793 2.0226 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0937 1.7568 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1577 0.3647 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3779 1.8738 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2486 -1.8704 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -2.6066 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1098 -2.7405 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6485 -1.1853 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5394 -1.7245 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3102 -0.8263 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6426 -1.2516 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1428 -1.7982 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1321 -0.3788 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0874 -2.9439 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5805 -2.6007 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4686 1.5954 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8874 0.5996 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1400 -1.5990 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4843 -2.0824 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7982 -0.7041 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6710 2.2880 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1462 2.6098 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1922 -0.9098 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5851 0.4121 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6185 3.2497 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 50 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 23 3 0 0 0 0 + 21 22 1 0 0 0 0 + 21 49 1 0 0 0 0 + 23 51 1 0 0 0 0 +M END +> +5284557 + +> +0.6 + +> +1 + +> +14 +1 -0.68 +14 -0.28 +16 0.14 +19 0.06 +2 -0.57 +20 -0.2 +21 -0.14 +22 0.49 +23 -0.18 +49 0.15 +50 0.4 +51 0.18 +7 0.14 +9 0.48 + +> +1.8 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 23 hydrophobe +5 3 4 9 11 13 rings +6 3 4 5 6 8 10 rings +6 5 6 7 12 14 16 rings +6 7 14 17 19 21 22 rings + +> +23 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0050A2CD00000001 + +> +76.5147 + +> +40.71 + +> +10498660 4 18130791204328736364 +11089746 13 17530956982117729604 +11370993 144 16588020204067904360 +11405975 8 17095521824971508360 +12236239 1 18335411392500723730 +12553582 1 17631751442340240720 +12633257 1 16805590495720827232 +13224815 77 18272658960482872474 +13544653 18 10015570693423179905 +13583140 156 17676776409143178297 +15209294 21 15574717988928374597 +15238133 3 17313663750774676876 +15375358 24 17632569470543744138 +15788980 27 18333169470847984154 +16752209 62 17988925522411507865 +16945 1 17917715746285794570 +17349148 13 17418090971044318106 +18186145 218 17458637743436484488 +19862831 5 17918273138614799151 +200 152 15841545280444955187 +20715895 44 18266171738921540221 +21503847 285 17967256399328989252 +21864079 5 17967536812958323028 +22182313 1 17487608856472941619 +22907989 373 17845101834119524293 +23227448 37 17749678488378170613 +23493267 7 18334586732340376546 +23503953 91 14129064716139714053 +23557571 272 17605008063819785737 +23559900 14 18060138709253385574 +2748010 2 17270308035505886706 +2838139 119 17387669645585027733 +3286 77 15410605922759398002 +3472631 163 17895187775984025845 +4028521 119 18131909356235844527 +4280585 95 16194826947441251582 +474 4 18187082853664315349 +5104073 3 15285642135690774584 +633830 44 17821732779775976518 +9709674 26 17703213135488587951 + +> +461.59 +9.08 +2.12 +1.8 +1.01 +0.06 +-0.43 +3.55 +3.11 +0 +0.77 +-0.05 +0.17 +-0.33 + +> +992.833 + +> +252 + +> +2 +5 +10 + +$$$$ +5284550 + -OEChem-09031415243D + + 42 44 0 0 0 0 0 0 0999 V2000 + 2.9736 -1.3640 1.2162 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3858 1.0920 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3371 0.3980 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0535 -0.9891 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7256 0.9178 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3907 -2.0361 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0418 0.7406 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6345 1.1930 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0207 1.5587 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2706 -1.7425 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8734 0.2363 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8586 -1.2690 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0236 -3.3537 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8981 2.1560 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1393 0.8313 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2195 -2.5838 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7792 -3.6246 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1580 2.7242 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2806 2.0619 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3254 1.8458 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7518 1.2074 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2149 0.9253 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2263 -0.3279 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4126 2.2149 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9238 2.6271 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7611 1.4401 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8605 -0.9354 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3144 -2.6197 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2028 -0.4707 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3624 -4.1790 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0407 2.6955 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0471 0.3372 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8418 -2.7963 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0587 -4.6488 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2580 3.6778 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2673 2.4940 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0720 1.7390 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3325 2.9135 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3429 1.4567 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8211 1.0019 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5541 2.2067 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2444 0.4590 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 +M END +> +5284550 + +> +0.6 + +> +3 +5 +10 +12 +21 +15 +20 +19 +25 +17 +8 +24 +9 +2 +13 +14 +4 +7 +22 +6 +1 +23 +16 +11 +18 + +> +30 +1 -0.33 +10 0.37 +11 0.1 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 0.27 +21 0.27 +24 0.15 +29 0.15 +3 -0.06 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 0.03 +5 0.03 +6 -0.14 +7 0.14 +8 -0.29 +9 0.27 + +> +3.4 + +> +4 +1 2 cation +6 4 6 12 13 16 17 rings +6 5 11 14 15 18 19 rings +7 1 3 4 5 6 10 11 rings + +> +21 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0050A2C600000003 + +> +74.2418 + +> +20.309 + +> +10090160 65 18339638945789734881 +104564 63 18052537956583692814 +10756046 70 18337375063932449978 +1100329 8 18410567380030021786 +12592029 89 18336832987477649241 +12788726 201 18054218006151198703 +13140716 1 18188766284072787896 +13149001 5 17488177282583850073 +133893 2 17698465242458573515 +13583140 156 17459738225663715147 +13836976 161 18340480067747474541 +14178342 30 18121201345980013208 +14251751 93 18269561692315281207 +14790565 3 18411418440500132973 +14955137 171 18191583047968644106 +15849732 13 18336821971435336394 +15906896 17 18195817485736549326 +16752209 62 18057311980347684855 +17138139 8 17700099323449631047 +17980427 23 18054477401486530784 +204376 136 18412269432509035553 +20645476 183 18339079392770264469 +20645477 70 18264485080000680729 +20739085 24 17981309102445580263 +21421861 104 17910413688224790409 +21524375 3 18410300219704853585 +21756936 100 17752783586862304348 +22620623 9 17559119997600581550 +23419403 2 17402957323259767202 +23558518 356 17831298668176510704 +23598288 3 18127968818331648830 +25147074 1 18189883375006558802 +266924 87 17186718857979387332 +283562 15 17615965947368831090 +298252 57 18342179976779104898 +3060560 45 18338801091916680462 +394222 165 18334859381101194073 +474 4 18410293567084997993 +53917941 68 18267010850934902772 +6034566 193 17025726050848237900 +6438718 38 17986678275205263942 +6669772 16 18342470213964178278 +7164475 11 18052536861720116182 +7832392 63 18410008884126380752 +81228 2 17762328524084697481 +81539 233 18336550421742801373 +8272917 22 18263364685851651537 +9999458 23 18188214204195990534 + +> +431.04 +8 +4.02 +1.39 +6.8 +2.96 +0.07 +-8.8 +0.79 +-0.11 +-1.16 +0.39 +0.59 +-1.81 + +> +908.482 + +> +242.2 + +> +2 +5 +10 + +$$$$ +5284549 + -OEChem-09031415243D + + 35 36 0 1 0 0 0 0 0999 V2000 + 1.2375 -2.0401 0.3036 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6298 -1.3066 0.4406 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9664 0.4193 0.1136 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0621 -2.9855 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1788 -2.4163 1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3824 -0.5099 1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1753 1.8532 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7953 1.9697 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7071 -0.0776 -1.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7081 -1.0327 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3805 1.0515 -0.8087 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4687 -0.0075 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0686 0.4367 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0387 -0.8490 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8987 -1.9325 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2184 1.0585 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2267 0.2252 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0693 2.5894 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4769 3.5541 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9065 -0.5074 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2121 1.6271 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1337 -0.5657 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4117 0.4450 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0531 -2.6678 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7492 -2.4824 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8157 -1.3421 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0884 2.6948 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3925 2.0681 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8835 1.8624 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0148 3.1280 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7425 4.3586 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5768 3.0422 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4419 4.0135 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5367 0.5131 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6644 -1.0809 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 2 0 0 0 0 + 1 10 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 9 1 0 0 0 0 + 3 17 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 16 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 28 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 +M END +> +5284549 + +> +0.6 + +> +1 +6 +4 +5 +3 +2 + +> +20 +1 1.26 +10 0.11 +11 0.45 +13 -0.18 +14 -0.02 +16 -0.15 +17 -0.02 +18 0.27 +2 -0.08 +27 0.36 +28 0.15 +3 1.5 +34 0.42 +35 0.42 +4 -0.65 +5 -0.65 +6 -0.65 +7 -0.65 +8 -0.9 +9 -0.98 + +> +3.6 + +> +9 +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 cation +1 8 donor +1 9 donor +5 2 13 14 16 17 rings +6 1 10 11 12 13 14 rings + +> +19 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0050A2C500000001 + +> +15.1211 + +> +45.744 + +> +11471102 20 18335139760913867759 +11680986 33 18335146444115023698 +12403259 415 18186240624090596165 +13140716 1 18335702779623773522 +14178342 30 18044658839036580051 +15536298 74 18411140250830174493 +16945 1 18341063920985043566 +18186145 218 18270132304311095165 +200 152 18270678667438299511 +20511035 2 18044112343578052302 +20645477 70 18410285905016297111 +20671657 1 18411139129843729749 +21403212 168 18193529333968693200 +21452121 103 18411694409281349496 +21524375 3 18265607873997438844 +2255824 54 18411983559258908724 +2334 1 18119256296360677238 +23402539 116 18197772198462550110 +23419403 2 17317286615897347278 +23557571 272 16733270067343879231 +23558518 356 18046062937256225490 +23559900 14 18341609278683601792 +2748010 2 18189913082594017438 +3286 77 18335706005149364236 +474 4 18341042025357955968 +495365 180 18411970373814882717 +5104073 3 18335991921697317897 +57483677 104 18335143093861119774 +58807428 26 18116984679958350200 +5895379 119 16986330282594419673 +633830 44 18202013135381001501 +6443956 14 18195253221913084078 +7364860 26 18411982446941370180 +81228 2 16825007557323443156 +84936 182 18201157740777588400 +9981440 41 17908695482257497704 + +> +369.12 +7.81 +3.42 +1.09 +7.71 +0.94 +-0.1 +3.12 +-0.12 +-4.65 +-0.9 +0.06 +-0.16 +0.72 + +> +726.876 + +> +221.5 + +> +2 +5 +10 + +$$$$ +5284353 + -OEChem-09031415243D + + 83 89 0 1 0 0 0 0 0999 V2000 + 6.4629 1.9344 -2.6777 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8642 -0.8770 -1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0172 1.1107 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6066 -1.5933 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5956 3.5371 0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2336 -3.1630 -1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0531 0.2252 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5480 2.4097 -1.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8908 -2.0971 0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2215 -2.7470 -0.8781 N 0 0 2 0 0 0 0 0 0 0 0 0 + 5.3473 2.8127 -0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9739 1.1970 -1.9577 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1826 0.4357 -0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.8168 1.3127 0.8189 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2412 1.6865 -3.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1123 -1.8133 -0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5760 3.4864 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1421 2.8287 -3.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0419 -1.0954 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0272 2.5259 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1602 1.7688 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7358 -3.0718 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9805 0.6353 3.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9949 -2.7396 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0646 -4.0730 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1820 -2.7506 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3383 -2.8954 0.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7886 -1.5451 -0.2072 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5150 -3.6178 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3034 -0.0406 3.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0029 -0.4044 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8135 -0.8952 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6873 -1.5187 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2946 -0.5330 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1645 0.4423 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6287 0.7840 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0520 1.1565 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2447 -3.5278 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5007 2.4225 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4300 1.8260 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7416 1.0618 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0877 3.0545 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1976 2.3443 2.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8271 0.5835 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8223 0.9237 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2482 2.0777 -2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1248 0.9027 -3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5729 3.9336 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8618 4.2507 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6342 3.5244 -4.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0153 2.4201 -4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7695 2.5567 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1846 2.2276 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0565 -3.5570 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8770 -2.0351 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5690 0.5373 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5640 1.0713 4.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7649 -2.2595 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4327 -3.6554 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7710 -2.0815 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9488 -3.7944 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2969 -5.0457 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2291 -4.2392 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0049 -3.4950 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6634 -1.8551 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2128 -3.9603 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1484 -4.5198 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9907 -0.2528 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8616 0.6338 4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1380 -0.9597 4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1762 -0.2547 3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1106 -1.4519 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3592 -0.0974 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0206 -1.0520 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5162 -0.3829 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1821 -0.9328 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6862 -2.9622 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0470 -3.8544 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8007 -4.4187 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0615 0.5580 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8347 3.6970 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4353 4.0452 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8543 2.8017 3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 40 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 56 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 20 2 0 0 0 0 + 6 26 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 55 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 81 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 44 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 45 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 46 1 0 0 0 0 + 15 47 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 48 1 0 0 0 0 + 17 49 1 0 0 0 0 + 18 50 1 0 0 0 0 + 18 51 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 54 1 0 0 0 0 + 23 30 1 0 0 0 0 + 23 31 1 0 0 0 0 + 23 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 24 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 25 61 1 0 0 0 0 + 25 62 1 0 0 0 0 + 25 63 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 33 1 0 0 0 0 + 27 64 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 34 1 0 0 0 0 + 28 65 1 0 0 0 0 + 29 66 1 0 0 0 0 + 29 67 1 0 0 0 0 + 30 68 1 0 0 0 0 + 30 69 1 0 0 0 0 + 30 70 1 0 0 0 0 + 31 71 1 0 0 0 0 + 31 72 1 0 0 0 0 + 31 73 1 0 0 0 0 + 32 33 2 0 0 0 0 + 32 35 1 0 0 0 0 + 33 74 1 0 0 0 0 + 34 36 1 0 0 0 0 + 34 75 1 0 0 0 0 + 34 76 1 0 0 0 0 + 35 37 2 0 0 0 0 + 35 41 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 40 2 0 0 0 0 + 37 39 1 0 0 0 0 + 38 77 1 0 0 0 0 + 38 78 1 0 0 0 0 + 38 79 1 0 0 0 0 + 39 42 2 0 0 0 0 + 41 43 2 0 0 0 0 + 41 80 1 0 0 0 0 + 42 43 1 0 0 0 0 + 42 82 1 0 0 0 0 + 43 83 1 0 0 0 0 +M END +> +5284353 + +> +1 + +> +8 +12 +9 +17 +6 +5 +18 +14 +1 +11 +16 +15 +3 +13 +4 +10 +2 +7 + +> +40 +1 -0.06 +10 -0.81 +11 0.03 +12 0.3 +13 0.86 +14 0.36 +16 0.64 +17 0.3 +19 0.57 +2 -0.56 +20 0.57 +26 0.57 +27 0.2 +28 0.41 +29 0.27 +3 -0.68 +32 -0.17 +33 -0.29 +34 0.18 +35 0.03 +36 -0.18 +38 0.27 +39 -0.15 +4 -0.57 +40 -0.09 +41 -0.15 +42 -0.15 +43 -0.15 +5 -0.57 +55 0.37 +56 0.4 +6 -0.57 +7 -0.66 +74 0.15 +8 -0.66 +80 0.15 +81 0.27 +82 0.15 +83 0.15 +9 -0.73 + +> +8 + +> +20 +1 1 hydrophobe +1 10 cation +1 11 cation +1 11 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 9 donor +3 22 24 25 hydrophobe +3 23 30 31 hydrophobe +5 11 36 37 39 40 rings +5 2 7 13 16 19 rings +5 8 12 15 17 18 rings +6 10 27 28 29 32 33 rings +6 28 32 34 35 36 37 rings +6 35 37 39 41 42 43 rings +6 7 8 12 13 14 20 rings + +> +43 + +> +5 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0050A20100000008 + +> +179.2763 + +> +101.967 + +> +10670039 82 18189897698727921732 +10842077 115 18196908094097541936 +11434127 23 17916587699417945780 +11578080 2 18337401443753256033 +11582403 64 16956168403165970167 +12156800 1 16474095561013446147 +12633046 712 18059862727244285334 +12655364 74 16452680437954834460 +13617811 41 18048869990309751127 +14068700 686 18267579289703600030 +14114206 34 17561084691830909544 +14279260 333 17487926474633065846 +14468879 13 18042387089427021465 +14747282 140 14529849198250377600 +14840074 17 17897454014717915933 +15513586 35 17314801912497548132 +15975801 100 18042116730332439012 +16067690 210 17022905623060694356 +19304152 47 17676499366746920404 +20764821 26 18411691067970736600 +22122407 14 17912093746255636713 +23536364 44 17702127892406554112 +354706 35 18125689423210733564 +3552219 110 18129111185633967955 +376196 1 17391617901492862421 +4371632 12 18126817526409463877 +460360 51 18339912754197315498 +469060 322 17970346138424483939 +497634 4 18058736930405821997 +50677037 204 17466803992485491812 +508180 173 17618765982372428884 +508706 21 18263077872267229242 +5252454 2 18411987957437145530 +6086070 43 18123453999996844174 + +> +836.61 +12.65 +5.34 +3.52 +11.58 +2.15 +-0.4 +-8.01 +2.37 +-1 +2.3 +-2.04 +-2.95 +2.28 + +> +1840.352 + +> +461.7 + +> +2 +5 +10 + +$$$$ +5283078 + -OEChem-09031415243D + + 59 59 0 1 0 0 0 0 0999 V2000 + 1.7987 2.0016 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7305 4.3982 -0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4923 1.9551 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8947 0.4896 1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5284 -1.6808 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3761 1.1564 0.2300 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8135 2.0534 -0.1555 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5800 2.0091 -0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3359 3.4712 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1985 3.4130 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3433 -0.2138 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0874 1.6893 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4994 -1.1323 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2158 1.3592 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4968 0.9945 0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3252 -1.6961 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 -0.3881 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0144 -1.5143 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4665 -2.5964 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5079 -2.8841 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8378 -2.0719 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5317 -4.0221 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2141 -0.7173 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0637 -5.3558 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2519 -0.7174 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3980 1.0247 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9641 2.0059 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5012 1.6668 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7472 3.8189 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5006 3.5301 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6808 4.1975 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2306 -0.0971 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5621 -0.7393 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0827 1.6915 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5508 2.5906 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3921 5.2721 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6633 -1.3473 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2290 1.3582 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3815 1.0289 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1763 -1.4990 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3127 -0.3726 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9516 -0.5947 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7827 -1.5650 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0740 -1.2986 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2968 -3.5680 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4720 -2.7931 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6938 -2.8398 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4713 -3.1023 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1821 2.8268 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8591 -1.9860 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5977 -2.8148 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5651 -3.8163 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3570 -4.0858 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5051 0.0468 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2083 -0.4201 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0161 -5.6040 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2189 -5.3329 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3517 -6.1561 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8976 0.4865 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 35 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 36 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 49 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 59 1 0 0 0 0 + 5 25 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 34 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 24 57 1 0 0 0 0 + 24 58 1 0 0 0 0 +M END +> +5283078 + +> +1.2 + +> +1 +94 +106 +5 +114 +24 +117 +80 +29 +28 +6 +96 +73 +17 +86 +100 +72 +16 +31 +84 +118 +39 +116 +105 +49 +112 +59 +54 +77 +107 +115 +67 +70 +98 +35 +76 +33 +27 +68 +61 +83 +2 +40 +64 +12 +63 +104 +10 +48 +97 +111 +119 +79 +47 +34 +110 +87 +75 +19 +103 +44 +37 +58 +99 +121 +30 +62 +55 +90 +120 +82 +53 +109 +78 +7 +25 +123 +9 +42 +43 +102 +51 +81 +15 +32 +52 +108 +56 +69 +89 +74 +122 +91 +71 +85 +101 +13 +95 +113 +65 +36 +60 +50 +45 +26 +92 +18 +66 +21 +8 +41 +46 +20 +88 +14 +22 +93 +57 +4 +23 +3 +38 +11 + +> +25 +1 -0.68 +11 0.14 +12 -0.29 +13 -0.29 +14 -0.29 +15 0.42 +16 -0.29 +19 0.14 +2 -0.68 +23 0.06 +25 0.66 +3 -0.68 +34 0.15 +35 0.4 +36 0.4 +37 0.15 +38 0.15 +4 -0.65 +40 0.15 +49 0.4 +5 -0.57 +59 0.5 +7 0.14 +8 0.28 +9 0.28 + +> +13 + +> +13 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 24 hydrophobe +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +3 4 5 25 anion +4 16 19 21 23 hydrophobe +4 17 18 20 22 hydrophobe +5 6 7 8 9 10 rings + +> +25 + +> +5 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00509D0600000001 + +> +30 + +> +66.031 + +> +10838868 158 17537730171340362434 +10864689 126 18122910823861350270 +11056379 131 17979649939404015180 +11135609 12 18338523048993620003 +12422481 6 17775283863536286734 +152267 14 18199468951521945135 +17349148 13 17677909937196865828 +17492 89 18195530526783135267 +18608769 82 18341896265127057870 +20567600 70 18410294743684562370 +23557571 272 17984149158454978580 +23559900 14 18413384346132420665 +4280585 95 18408878538506426251 +463206 1 18408612465324539569 + +> +485.14 +12.97 +6.21 +1.08 +2.56 +2.45 +-0.12 +11.61 +-2.84 +-6.35 +0.81 +1.59 +0.12 +0.06 + +> +945.612 + +> +292.6 + +> +2 +5 +10 + +$$$$ +5282593 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + -0.0330 0.7202 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2443 2.4067 -0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8715 2.5924 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3858 -1.3496 -0.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4650 -0.8364 0.9070 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0372 -0.1670 -1.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3993 0.3595 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1146 0.8049 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0919 -0.3862 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6203 0.3516 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4209 0.6584 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5421 -2.5142 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6932 1.6471 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1531 1.5818 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7825 0.2449 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7451 -0.7589 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3870 0.0436 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3267 -1.9948 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9684 -1.1924 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9383 -2.2115 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9208 -1.5608 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1472 -0.3495 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2377 1.1700 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4484 0.0489 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0299 0.7042 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8011 1.8528 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2056 0.0360 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4299 -1.2518 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8655 -0.3653 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4760 1.2485 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8596 1.6379 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9106 -3.3491 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4901 -2.3566 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5874 -2.8407 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2337 1.8117 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5362 3.4525 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2716 -0.6003 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4110 0.8150 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3029 -2.7884 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4415 -1.3629 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3902 -3.1741 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M END +> +5282593 + +> +0.8 + +> +1 +52 +65 +58 +27 +26 +23 +4 +53 +10 +46 +64 +55 +57 +67 +42 +59 +24 +11 +66 +62 +44 +38 +31 +47 +30 +56 +15 +13 +8 +60 +9 +50 +29 +39 +28 +36 +61 +22 +45 +49 +63 +41 +5 +34 +21 +17 +32 +51 +14 +7 +16 +43 +54 +40 +12 +48 +33 +3 +25 +2 +18 +20 +19 +37 +6 +35 + +> +22 +1 -0.43 +11 0.28 +12 0.27 +13 0.66 +14 0.48 +15 -0.14 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +3 -0.68 +36 0.4 +37 0.15 +38 0.15 +39 0.15 +4 -0.81 +40 0.15 +41 0.15 +5 0.27 +6 0.27 + +> +5.2 + +> +6 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +6 15 16 17 18 19 20 rings +8 4 5 6 7 8 9 10 11 rings + +> +20 + +> +2 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00509B2100000001 + +> +46.77 + +> +30.453 + +> +10062212 137 17847056697227285519 +10498660 4 14201393885107315263 +10616163 171 18126847320328395599 +11137873 295 18408323276560152587 +11578080 2 17916849249693530080 +116883 192 18337103454469510900 +12173636 292 16009016264532444111 +12363563 72 18338517426717768730 +12553582 1 18339646637902082218 +12596599 1 18130795559331012402 +12633257 1 18272655619077690871 +12707595 3 18410855434780351232 +128620 24 13912327888644864603 +13224815 77 17822006544679800707 +13296908 3 18335415798509480193 +13533116 47 18058725944270089831 +13583140 156 17487888119895124121 +13631057 29 17482546790769448071 +15239191 94 18413672413271727890 +15537594 2 18336559252095737846 +16752209 62 18193265304631810041 +17349148 13 17418375796654396837 +17492 89 18269836578654573511 +17818456 19 17987529121533977657 +1798214 55 8574416639406147994 +1813 80 18200325316323171740 +18186145 218 18186235138989805257 +19862831 5 17530966843462751098 +20281475 54 18342737442143788809 +20291156 8 18413110545860938306 +20645477 70 18411979186892426548 +20681651 13 17702387445369305883 +21069387 34 17703213105655789421 +21250096 35 18341331106716096290 +21731516 1 18339927017788499072 +21756936 100 13755494710607882818 +2215653 11 18334008368371393223 +2255824 54 18339646749787496620 +22646028 28 18059856159996481718 +235170 7 16081091471778130926 +23559900 14 18131347523005659744 +314173 41 18410579478683680694 +3323516 105 18040719173031578219 +339767 52 18271236149735127830 +463206 1 18189330187024211226 +4921388 177 16226060997758074795 +5161694 15 17968087603880175023 +5281201 14 17676210177560540037 +633830 44 17530960302475732233 +90316 7 15626509376047777369 +960060 61 18260551121226194798 +9709674 26 18262236754171986067 + +> +389 +9.16 +2.46 +1.32 +0.59 +0.06 +-0.03 +-3.44 +0.91 +-1.62 +0.26 +0.11 +-0.24 +-0.05 + +> +830.318 + +> +216.1 + +> +2 +5 +10 + +$$$$ +5282493 + -OEChem-09031415243D + + 70 73 0 1 0 0 0 0 0999 V2000 + -2.4348 -0.5428 1.8213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4730 2.3177 -0.0486 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9403 -1.6168 -1.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5569 1.8404 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0523 -0.1506 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1191 -2.0552 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4338 -1.9346 1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5449 0.7228 -0.3228 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6674 1.5430 0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0026 1.0605 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2719 -0.4487 -0.0343 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6581 1.4610 0.4638 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2227 2.9889 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3387 -0.7459 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2834 2.9636 0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0193 -1.3429 -0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6646 -0.9449 -0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1663 1.9831 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7942 0.8158 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5082 1.4952 -0.5567 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7584 0.0474 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0423 1.1691 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5723 3.7355 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6978 -1.0009 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9840 -2.3645 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8608 -0.3210 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7594 0.0106 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0827 -2.7293 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1029 -1.7292 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8103 -1.1747 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1857 -1.2409 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9307 0.0814 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0035 -2.3869 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0103 -1.5065 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7412 1.4348 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9275 1.1266 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6170 1.1835 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3556 3.2936 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7944 3.6866 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4089 -0.8252 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1495 -1.3613 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8376 3.4565 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1317 -2.3188 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9944 2.9962 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2230 2.0959 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0827 1.8218 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6014 0.1390 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0837 0.5482 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5432 1.6195 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6367 3.6841 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3034 4.7906 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0024 3.3347 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1552 -1.8636 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7279 -1.0997 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2801 -0.1054 -2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2714 -3.1454 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2023 -2.2338 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6160 0.3973 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1832 -0.9031 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8383 0.2265 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2534 -3.7612 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9425 0.0437 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4097 0.9234 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0146 0.3076 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1443 -2.2392 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9954 -2.4605 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5003 -3.3515 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4355 -2.4235 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4724 -0.6891 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9792 -1.6145 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 57 1 0 0 0 0 + 4 22 2 0 0 0 0 + 5 27 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 29 2 0 0 0 0 + 7 30 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 56 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 61 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 34 1 0 0 0 0 + 32 62 1 0 0 0 0 + 32 63 1 0 0 0 0 + 32 64 1 0 0 0 0 + 33 65 1 0 0 0 0 + 33 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 34 68 1 0 0 0 0 + 34 69 1 0 0 0 0 + 34 70 1 0 0 0 0 +M END +> +5282493 + +> +1 + +> +1 +6 +14 +13 +10 +8 +9 +2 +3 +11 +7 +12 +5 +4 + +> +25 +1 -0.29 +11 0.29 +12 0.06 +16 0.28 +17 0.28 +2 -0.34 +20 0.48 +21 -0.28 +22 0.45 +25 -0.29 +26 -0.14 +27 0.34 +28 -0.14 +29 0.54 +3 -0.68 +30 0.66 +31 0.06 +4 -0.57 +5 -0.43 +56 0.15 +57 0.4 +58 0.15 +6 -0.57 +61 0.15 +7 -0.57 + +> +6.4 + +> +10 +1 3 acceptor +1 3 donor +1 4 acceptor +1 6 acceptor +1 7 acceptor +4 31 32 33 34 hydrophobe +5 8 9 12 13 15 rings +6 10 11 17 18 20 21 rings +6 17 21 25 26 28 29 rings +6 8 9 10 11 14 16 rings + +> +34 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00509ABD00000001 + +> +111.0208 + +> +50.841 + +> +10 15 12247677188713899142 +10319926 262 18340475716660864937 +10622 236 17413845945860490158 +11331351 85 17703794708552301080 +11456790 92 18059308634246470147 +11524674 6 17131824352983016718 +11578080 2 13397805834896134585 +117089 54 17825680116504055611 +12166972 35 17968099754453587940 +12422481 6 17561359582780374270 +12516196 113 18342736326196058096 +12788726 201 18192424174353239720 +13673619 4 18187363259183704429 +13685833 64 18408604777596999234 +13690498 29 18113330903602291036 +13782708 43 18187078485877935990 +13811026 1 18409161138574690345 +14068700 675 18333732386864088916 +14394314 77 18338235968921310856 +14420673 8 18410855447528284971 +14955137 171 18342738537460669792 +15183329 4 18040709247720943822 +15439362 3 17836648518601724141 +17492 89 18124025991024656831 +17686467 74 18411973656225036168 +18608769 82 18411133624482140122 +21130935 74 18124036999653915819 +21150785 3 14707207742344922634 +21267235 1 18407763646342241898 +22223350 30 17415267609973772179 +23522609 53 18120125911338271748 +23559900 14 18339069480228923056 +249057 3 18341045238447232549 +25269216 80 15213017172726593555 +2838139 119 9799399028116996242 +3004659 81 18260547810629458868 +335352 9 18411412883113340517 +3383291 50 18334853952447778298 +350125 39 18268435797030797825 +4107672 100 17749385901930727493 +437815 12 18413670214675668992 +44880168 125 17489863805305205742 +474113 269 18270388530046108919 +5104073 3 18272652380572363777 +54039377 194 18409453579426054926 +559249 180 18411134710565079269 +57527293 21 17631449145415118925 +6058803 2 17270309144066430837 +6138700 20 18410009901347788722 +636775 8 18339370678486572582 +6697151 62 18198316572566449405 +9896288 288 17986397680860639345 +999808 66 18187370943302424291 + +> +664.95 +19.42 +3.43 +1.42 +27.7 +1.87 +-0.26 +-16.07 +2.87 +-0.32 +0.82 +-0.29 +-0.32 +0.7 + +> +1406.742 + +> +377.7 + +> +2 +5 +10 + +$$$$ +5282443 + -OEChem-09031415243D + + 43 45 0 0 0 0 0 0 0999 V2000 + -2.6672 1.5652 0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0212 2.2611 -0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0433 1.1982 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5669 1.3875 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8481 1.8471 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8789 1.9683 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6887 0.7695 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2845 1.1693 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6975 0.3911 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3850 -1.0419 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0280 0.9654 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6138 -1.9522 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1236 -1.4149 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1366 0.1605 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1948 -3.7007 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3206 -3.2969 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4168 -2.7596 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3644 0.7436 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5090 -5.1385 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2326 2.7932 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4219 2.0846 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3441 1.5723 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1927 0.1110 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5155 0.3277 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7130 1.9118 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1951 2.8433 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7273 1.2494 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2412 1.4318 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7585 3.0232 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8739 -0.2999 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8076 0.9555 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0698 2.2181 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0122 -1.6489 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2939 -0.6918 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1090 -0.8830 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4957 -4.0202 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8186 -3.0616 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2752 0.1551 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1598 -5.7905 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 -5.3514 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3831 -5.3985 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2232 3.8420 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3679 2.5601 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 20 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 +M END +> +5282443 + +> +0.8 + +> +1 +11 +5 +10 +6 +3 +12 +4 +13 +2 +9 +7 +8 + +> +28 +1 -0.81 +10 0.03 +11 0.34 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.14 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.14 +2 -0.62 +20 0.16 +21 -0.15 +3 0.27 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 0.27 +42 0.15 +43 0.15 +7 0.41 +8 -0.29 +9 -0.06 + +> +5 + +> +5 +1 1 cation +1 2 acceptor +5 1 3 4 5 6 rings +6 10 12 13 15 16 17 rings +6 2 11 14 18 20 21 rings + +> +21 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00509A8B00000001 + +> +60.0943 + +> +25.373 + +> +10871710 139 16890639059748173620 +11045515 52 17329991811721494686 +11069576 57 17840843219737889599 +11101153 10 17038108884277475180 +11421498 54 17774735147416052465 +121448 382 18129648816068831281 +12553582 1 17187016289307748187 +12592029 89 18335700486042639785 +12730499 353 18262807263906418081 +12788726 201 17976528739409807250 +13052359 8 18341046436268023130 +13083527 12 17832975053698563258 +13149001 5 17773029971836807632 +133893 2 17981340992471511465 +13540713 4 17699576041878147024 +13681431 1 17762615092734001801 +13968360 50 18338223865565904631 +14251751 93 18340204184680942199 +15502722 9 18266178318969348593 +15849732 13 18190166915941822890 +16752209 62 18269544112697770706 +17138139 8 17699534182878181591 +17539 30 17908984653388256374 +1813 80 17265253164305449087 +18915476 22 18265344902240772289 +19427546 20 18050014591074328284 +20197701 30 18410570686753860880 +20645477 70 18120930612795442425 +21054139 6 18272072908443633317 +21285901 2 17699024081907162735 +21307412 95 17985577523418454750 +21524375 3 18335707164727431880 +21641784 216 17252599378834198636 +2255824 54 18196653990968247699 +22907989 373 17908997843227820964 +23114952 82 17974284322898156789 +23419403 2 17481197466827638239 +23558518 356 17901662993038432240 +283562 15 17543909465923007968 +3057174 1 18411423881885977134 +3060560 45 18336826386260783476 +3729539 64 18049748247193373582 +3759504 43 18336549403582286128 +38695281 34 18410570643751492289 +4409770 3 18195245748549176143 +46194498 28 17757249515431690557 +474 4 18339364063255644177 +53917941 68 18267008634963867008 +6025842 7 18265889160633788149 +6138700 20 18051422773432832086 +621550 34 18261966141843118217 +633830 44 17986692409911376033 +6669772 16 18342464699342402974 +7164475 11 17832991924857680940 +81228 2 17761765573994002929 +81539 233 18335985255354127177 +8272917 22 18194965141356280385 + +> +422.21 +7.31 +5.37 +1.22 +1.46 +8.68 +-0.01 +-10.33 +-1.09 +0.22 +-1.13 +0.69 +0.16 +-0.4 + +> +904.134 + +> +235.2 + +> +2 +5 +10 + +$$$$ +5282440 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + -5.5803 -1.7419 0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6418 0.2635 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5101 0.0439 0.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7373 -0.7740 -1.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6928 0.9980 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2430 0.8689 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4388 -0.0028 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6913 1.6189 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4687 0.6257 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9170 -0.1245 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6645 1.4974 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8322 -1.2061 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0621 0.2742 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5975 -1.7006 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8825 0.4988 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6126 -0.5500 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0376 -0.5894 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0687 2.0035 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8847 0.8216 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8556 -0.5886 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3070 2.3013 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5025 -0.7973 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0765 2.0892 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5115 -1.6329 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9508 1.2053 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0551 -2.6766 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3199 1.3120 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2311 -1.4054 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5303 -1.8183 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 29 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 13 2 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 27 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 28 1 0 0 0 0 +M END +> +5282440 + +> +0.6 + +> +2 +16 +15 +7 +22 +17 +20 +4 +19 +9 +21 +12 +10 +18 +5 +11 +3 +6 +13 +14 +8 +1 + +> +27 +1 -0.65 +10 -0.15 +11 -0.15 +12 -0.3 +13 0.04 +14 0.08 +15 -0.18 +16 -0.14 +17 0.71 +2 -0.57 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.5 +3 0.05 +4 -0.57 +5 0.4 +6 -0.14 +7 -0.15 +8 -0.15 +9 0.03 + +> +4 + +> +6 +1 1 acceptor +1 2 acceptor +3 1 2 17 anion +3 3 4 13 cation +5 3 4 12 13 14 rings +6 6 7 8 9 10 11 rings + +> +17 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00509A8800000002 + +> +35.6323 + +> +30.501 + +> +10498660 4 14779563283165270166 +10912923 1 15482105098250393929 +11128504 68 17022905657119245366 +117890 112 8214149555631925759 +11796584 16 17917711310027786871 +11858739 19 17917990560132043989 +12251169 10 12679170593007025208 +12596602 18 13686292487299060967 +12644460 14 15697709436999756002 +12670543 26 17822286847557506205 +12670546 177 17168146753676184079 +13533116 47 17489586791933832011 +13675066 3 15339119013620698200 +13760787 5 16298384613201041129 +13955234 65 17915455202224949040 +14178000 29 18409731785151899077 +14366163 111 15646770089328643292 +14455015 7 18202004343572169395 +14528608 73 15719391750254108423 +14911166 2 17530684320440374961 +15885798 251 16559033783156315440 +17959699 21 12035717704924079807 +1813 80 17775293754820101780 +193927 3 17846508019006972966 +19784866 240 18060428984269464742 +20281475 54 18339082566993617944 +20369508 70 18343015601854179152 +20374829 77 18334571321960515562 +20388580 30 18334862735729374476 +20645477 70 18343865528558120290 +20871999 31 17749393632945673732 +212916 134 10663816364764587781 +21475661 188 8141792855539453022 +21637258 2 17846490405261774006 +2215653 11 18410848863707339439 +22713019 99 18408042913695317010 +23379529 103 17900832853270306043 +23559900 14 18341045328003210072 +25147074 1 17024858260953240776 +270888 7 11675467165923577334 +2838139 119 12685091518424930718 +2871803 45 18259985942512015066 +2916195 48 8790882978308081647 +29717793 49 18337943602318429061 +3004659 81 17822006472330216058 +3286 77 18202562861119510360 +33382 64 18202007637675208379 +3472631 163 14201697389377631294 +34797466 226 13840276861896970587 +3759504 43 14779273033354291553 +4047638 21 8142088675843744184 +42 15 15913330195277434809 +4259306 186 18409444760992954967 +465052 167 17989492934962641278 +474 4 7997963592073457118 +4990 188 18186516618203434897 +5374978 207 13254796841385609314 +56616090 284 18114184111930460322 +58807428 26 13038905508368404740 +59755656 215 18340484457678661989 +76465 3 18339078177748239242 +94968 8 18342176653176050426 +960060 61 18113622283116542334 +9777508 108 11957246629365344779 + +> +328.15 +12.09 +1.53 +1.16 +8.63 +0.14 +0.07 +6.77 +-3.84 +-0.36 +-0.12 +-0.76 +-0.03 +0.51 + +> +702.527 + +> +183.6 + +> +2 +5 +10 + +$$$$ +5282379 + -OEChem-09031415243D + + 50 50 0 0 0 0 0 0 0999 V2000 + 6.1548 -1.5357 1.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1024 -2.3834 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6584 0.6629 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7876 -0.3212 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1120 -1.3160 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4887 -0.0723 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8813 -2.1467 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5946 -1.3537 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2104 1.3671 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2430 1.7271 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2758 0.7080 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4903 -2.1643 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0433 0.1969 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2193 0.9178 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1413 2.3797 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4386 0.3600 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7434 0.9818 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8899 0.3066 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2535 0.8385 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4005 2.2870 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2795 -0.0047 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1620 -1.4356 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6967 0.2296 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4891 -0.8811 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4672 -0.7947 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9257 -1.9771 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0819 -2.6738 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7434 -2.9148 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7303 0.6607 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4987 2.1772 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0667 1.8114 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1486 2.1796 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5376 2.5448 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5073 1.2984 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4140 1.7414 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9098 -2.8995 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9343 -2.7256 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8105 -1.5681 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9094 -0.8206 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4317 2.9302 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0857 2.9124 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3690 2.4899 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4686 -0.6961 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7984 2.0277 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7953 -0.7439 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9326 2.9425 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4570 2.5712 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9557 2.4775 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3016 0.3561 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0862 -2.4677 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 1 50 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 49 1 0 0 0 0 +M END +> +5282379 + +> +0.8 + +> +1 +37 +8 +19 +4 +17 +29 +15 +34 +22 +14 +26 +3 +33 +2 +9 +36 +5 +12 +11 +7 +30 +24 +27 +31 +16 +21 +13 +32 +6 +25 +35 +10 +28 +23 +18 +20 + +> +25 +1 -0.65 +11 -0.15 +12 0.14 +13 -0.15 +14 -0.14 +15 0.14 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.14 +2 -0.57 +20 0.14 +21 -0.14 +22 0.71 +3 0.14 +35 0.15 +39 0.15 +43 0.15 +44 0.15 +45 0.15 +49 0.15 +50 0.5 +6 -0.14 +7 0.14 +8 -0.28 + +> +5.8 + +> +7 +1 1 acceptor +1 15 hydrophobe +1 2 acceptor +1 20 hydrophobe +3 1 2 22 anion +3 3 9 10 hydrophobe +6 3 4 5 6 7 8 rings + +> +22 + +> +0 + +> +0 + +> +4 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00509A4B00000001 + +> +62.4904 + +> +35.578 + +> +10 15 16343698859447566312 +10299344 5 18411423929594567492 +10319926 262 17704066313451111539 +10595046 47 18339645671386962004 +11315181 36 18271529788301755561 +11524674 6 16988562415879100119 +11719270 70 17988925548519331310 +12236239 1 18409451405428700497 +12596602 18 18341613736849391905 +12616971 3 18409163320919002990 +13288520 33 18409167744883205613 +13533116 47 18260268551871788160 +13668630 136 17022624208355456923 +14251752 14 18260543394617147165 +14251764 18 18343585174198660932 +14347332 77 18041271059660999604 +14420673 8 18411985741076258975 +15183329 4 18410293618693333206 +15250474 111 18200864188732747222 +15326921 28 17982166713094610497 +15348495 7 17060047207577615354 +15419008 42 17913489034689295124 +15716309 27 18408326605344540177 +15799311 1 18336560377609193590 +16110190 28 18413672404792829647 +16120349 21 18199474264522486206 +17780758 139 18202281403354135481 +17844677 252 18187086139731658684 +17857418 61 18409726253745464682 +1813 80 17895203198557438820 +18927931 339 16515409560466860533 +19489759 90 17060340712752395249 +20281389 69 18341895207589390897 +21033648 29 15410903929059845937 +21150785 3 15213310720718865846 +220451 1 18410581708135873228 +22061861 79 16587737642591113778 +22950370 63 18409729586397675268 +2303208 19 16370446661441516000 +23081809 10 18334299781565245332 +23402539 116 18408039623871862941 +23522609 53 18192180194278213428 +23536379 177 18410576192991741592 +23559900 14 18198052780766389297 +23569943 247 17750787758135032658 +2767999 5 11312053245177955874 +3004659 81 18411425012369444574 +351380 3 18186516601282035122 +3663271 9 18272091621384260736 +397830 11 15338262605974630902 +4073 2 18043815497150324480 +4214541 1 18271810159456059789 +4409770 3 18263074419536536821 +5104073 3 18201721807300797808 +513202 73 17968091971688069332 +531348 171 18260824857120464453 +559249 180 18410290303278975207 +9965369 4 18413952789100703731 +999808 66 17822583801960790851 + +> +441.01 +19.81 +2.48 +1.1 +19.09 +0.48 +-0.44 +6.25 +-3.71 +0.61 +0.4 +-0.39 +0.02 +-2.09 + +> +887.403 + +> +259 + +> +2 +5 +10 + +$$$$ +5281750 + -OEChem-09031415243D + + 47 49 0 1 0 0 0 0 0999 V2000 + 0.8636 0.9193 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7700 -1.5276 0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1279 2.6312 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5573 -0.6831 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1413 -1.7825 -1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6473 -0.5317 0.1868 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4050 -0.7514 0.9889 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7990 0.6393 1.1976 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0047 1.5571 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7770 0.9064 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6042 -1.7735 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5114 -1.3427 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2378 -2.1056 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3660 -2.4127 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0586 1.8867 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8984 -0.8423 -0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0922 1.8134 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5061 -1.4147 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5233 1.7463 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8191 0.5275 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6948 -1.9093 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7037 1.8254 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0412 0.7158 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7180 1.9085 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7241 -1.1598 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3121 0.7215 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5993 1.5478 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7378 2.5897 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3330 1.2034 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8272 1.2135 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3572 -2.0344 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4807 -0.7479 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8975 -2.8507 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1037 -3.3154 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5457 -2.7435 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7443 2.6694 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2121 1.7741 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7173 -1.5683 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7870 -2.8238 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2229 -2.1879 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4529 1.7583 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9548 -0.2291 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2649 -0.1001 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9926 1.7054 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1469 0.9094 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3458 2.5126 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7575 2.4000 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 16 1 0 0 0 0 + 4 42 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 22 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 23 2 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 +M END +> +5281750 + +> +0.6 + +> +2 +19 +17 +5 +15 +16 +12 +9 +10 +1 +6 +7 +14 +13 +18 +8 +3 +11 +4 + +> +27 +1 -0.43 +10 0.27 +11 -0.28 +12 0.41 +13 -0.29 +14 0.42 +15 0.71 +16 0.48 +17 -0.12 +18 0.66 +19 0.28 +2 -0.43 +20 -0.28 +22 -0.29 +23 -0.3 +24 0.14 +3 -0.57 +33 0.15 +4 -0.68 +41 0.15 +42 0.4 +43 0.15 +44 0.15 +5 -0.57 +6 -0.81 +7 0.41 +8 0.28 + +> +1.6 + +> +8 +1 24 hydrophobe +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 cation +5 6 7 11 12 13 rings +5 6 7 8 9 10 rings + +> +24 + +> +3 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +005097D600000002 + +> +53.4494 + +> +40.932 + +> +104564 63 18409163298853413389 +10498660 4 18186798067310180127 +10675989 125 16031535027427546884 +10863032 1 17775850098860068667 +11132069 177 18411127052712276256 +12011746 2 18342731944680615285 +12156800 1 16475787468594466216 +12403814 3 17968656003994419268 +12596599 1 17917431973554366743 +12633257 1 18127976299768714762 +128993 33 18268424646772912274 +13027679 85 18341892948842736145 +13140716 1 18340764836594856042 +13224815 77 18334294253704633610 +13994607 96 15507217905274657502 +14223421 5 18412260623140526474 +14251745 187 18340480179337438218 +14386348 128 18268429040434817962 +14840074 17 17389103653239458396 +16945 1 18124031230525860675 +17357779 13 18336531781553075663 +17492 54 17460331055688706812 +1813 80 17967543379973855029 +18981168 100 17843655847184613314 +20691752 17 18040719151493515995 +22721475 48 18410006628651358936 +2334 1 18412538829631430731 +23419403 2 15465140883220867875 +23559900 14 18341889641965584672 +238 59 17906971232854871444 +2748010 2 18339067216379562249 +2818148 4 17686382962515695083 +3524813 1 18337671893401042800 +6287921 2 18267036105342090110 +70251023 43 17829595172820990291 + +> +459.58 +6.12 +2.99 +1.74 +0.47 +0.02 +-0.47 +-1.49 +0.71 +-0.16 +-0.38 +-0.22 +0.78 +0.37 + +> +977.851 + +> +256.9 + +> +2 +5 +10 + +$$$$ +5281743 + -OEChem-09031415243D + + 50 52 0 1 0 0 0 0 0999 V2000 + -1.2121 0.8501 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6229 -1.6418 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5008 -0.7195 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9914 2.7460 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4556 -2.4235 1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0298 -2.5990 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7729 -0.9178 0.2869 N 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6567 -1.0887 -0.6926 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2663 0.3308 -1.1306 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5603 1.1034 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0474 0.5143 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6531 -1.9690 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3475 -1.5667 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0563 -2.2452 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4771 -2.5641 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1967 0.7004 -0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6918 -0.7347 -0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3307 1.3033 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6690 2.0465 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4112 2.3900 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5314 -1.6975 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5499 -1.3471 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3574 1.6591 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5047 3.6748 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5272 4.1959 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0839 -1.6195 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9513 0.3545 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2820 0.9002 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4244 2.1848 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4901 0.9724 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1136 0.7009 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0996 -2.3040 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2043 -0.8666 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5373 -2.8956 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1667 -3.5072 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7443 -2.8120 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5876 0.6341 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9792 1.6299 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7027 0.5276 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4397 -0.7446 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0016 -1.4812 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9022 1.3465 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9911 2.6707 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0667 1.7194 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8698 -1.6101 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2056 4.4059 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2944 -3.2338 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7308 5.2468 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4880 3.6795 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1522 4.1512 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 21 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 47 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 24 2 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 +M END +> +5281743 + +> +0.6 + +> +1 +11 +2 +13 +6 +4 +7 +5 +12 +8 +14 +10 +3 +9 + +> +26 +1 -0.43 +11 0.27 +12 -0.28 +13 0.41 +14 -0.29 +15 0.42 +17 0.34 +18 0.14 +19 0.71 +2 -0.43 +20 -0.12 +21 0.66 +22 0.28 +24 -0.29 +25 0.14 +3 -0.68 +34 0.15 +4 -0.57 +45 0.4 +46 0.15 +47 0.4 +5 -0.57 +6 -0.68 +7 -0.81 +8 0.41 +9 0.28 + +> +2.8 + +> +10 +1 25 hydrophobe +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 cation +5 7 8 12 13 14 rings +5 7 8 9 10 11 rings + +> +25 + +> +4 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +005097CF00000001 + +> +58.6985 + +> +51.086 + +> +10006869 2 17403738848984615081 +10366900 7 17968100862682367803 +10382601 240 17831294270098091808 +104564 63 18125162623774976394 +10675989 125 17328560848941609228 +10759866 29 17750241318162321174 +1100329 8 18052827944296691848 +11112241 14 16842747520571968200 +12011746 2 18335422353157198831 +12156800 1 15686534885140602509 +12506688 2 18410577301046019476 +12553582 1 18267300937162494041 +12596599 1 17418375796264325415 +12633257 1 18333734589733750451 +12788726 201 17907858405510142953 +13140716 1 18408601470087059578 +13402501 40 18336544924326925045 +13533116 47 18268996556793023649 +14178342 30 17761768872893090609 +14223421 5 18050009088672192819 +14363568 33 18123492702146757290 +14955137 171 18198086749456920555 +16945 1 18041555824118415910 +20600515 1 18265354827472317749 +20775438 99 17620989504438793751 +21141583 151 18411421678857754438 +2334 1 18264486359204550886 +23558518 356 17331964919533467567 +23559900 14 18336826386635368926 +238 59 18053349332024949077 +2748010 2 18191012607249055277 +5939293 188 18341890818127052344 +6287921 2 17761506080707249147 +81228 2 18053669066412446616 +9862522 239 17333064921104539864 + +> +474.29 +6.58 +4.46 +1.37 +1.34 +2.78 +-0.18 +-2.04 +-0.13 +-2.85 +-0.92 +0.17 +0.24 +1.5 + +> +1000.529 + +> +266.1 + +> +2 +5 +10 + +$$$$ +5281672 + -OEChem-09031415243D + + 33 35 0 0 0 0 0 0 0999 V2000 + -0.5112 -0.8516 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5098 2.6902 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6299 1.7027 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2683 2.8249 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7210 -3.0446 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4047 -0.4639 -2.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4231 -0.4021 2.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7837 -0.6789 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5391 0.4822 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2438 0.3107 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8779 -0.7439 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6949 0.0535 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2700 1.5542 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7436 1.7195 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9354 0.5310 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6099 -1.9315 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3867 -0.0544 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3774 -0.0847 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0042 -1.8872 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6654 -0.6583 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7504 -0.3303 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7598 -0.2997 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4418 -0.4378 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0971 -2.8901 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8625 0.0512 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8458 -0.0031 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7523 -0.6219 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4491 2.4455 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0228 2.4583 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6693 -2.8284 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3451 -0.6299 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3658 -0.2143 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0450 -1.0814 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 16 2 0 0 0 0 + 12 17 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 26 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 27 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +> +5281672 + +> +0.6 + +> +1 +2 + +> +33 +1 -0.16 +10 0.05 +11 0.08 +12 0.03 +13 0.09 +14 0.47 +15 0.08 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.53 +20 -0.15 +21 0.08 +22 0.08 +23 0.08 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.45 +29 0.45 +3 -0.53 +30 0.45 +31 0.45 +32 0.45 +33 0.45 +4 -0.57 +5 -0.53 +6 -0.53 +7 -0.53 +8 -0.53 +9 0.09 + +> +1 + +> +11 +1 1 acceptor +1 2 donor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +1 7 donor +1 8 donor +6 1 9 10 11 13 14 rings +6 12 17 18 21 22 23 rings +6 9 11 15 16 19 20 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +516 + +> +0050978800000001 + +> +70.1388 + +> +55.862 + +> +10062212 137 18186519908501798547 +10319926 262 18198603485773097786 +10411042 1 18266460000579509435 +11046707 91 18409449210995564455 +11370993 144 16773527585434617699 +11796584 16 18126008157640724950 +12236239 1 17749111063237261334 +12390115 104 17913218564047082769 +12553582 1 18408609184091020115 +12616971 3 17240202101556732514 +12788726 201 18187930517211311697 +13140716 1 18339923822575807505 +13675066 3 17775282789599270323 +13760787 5 16805322192976049615 +13782708 43 17775291521954021342 +14386348 63 17846500314062399886 +15196674 1 18410575132113772293 +15961568 22 18337949121204808708 +16752209 62 18334575737187090731 +17138139 8 17533211096977537954 +17349148 13 17603863386569204226 +17804303 29 18413107273254302817 +18222031 100 18271242845620719591 +18681886 176 18335424599762399302 +19141452 34 17703791465994378639 +200 152 16588022390222101596 +20028762 73 17985547990797208807 +20511986 3 17676474034866394788 +20600515 1 18341603798295601329 +21033648 29 17203315693947359666 +21033650 10 18045807618909597788 +21065201 7 18342459192914403214 +21267235 1 18336552702745150891 +2297311 6 18341902891317090206 +23175994 123 17275108336238329489 +23366157 5 17898009285376015365 +23402539 116 18409444778141026342 +23557571 272 18202002080108833488 +23559900 14 18271531879855649654 +2838139 119 14835294130611578897 +3004659 81 18113898294567882902 +335352 9 18410291433272021301 +474 4 16951705768799772796 +5104073 3 18340488975609977913 +573450 72 18259979353588934962 +602551 16 18412541016144434722 +67856867 119 18187931741772934700 +6823239 73 18273217508654251016 +7495541 125 18131631201701337944 +77492 1 17676210135127746980 +7970288 3 18337952419138454771 +9709674 26 18120937467320452411 + +> +426.37 +11.32 +2.29 +1.26 +4.03 +0.54 +0 +-4.76 +0.04 +-3.77 +-0.01 +2.62 +-0.24 +0.05 + +> +957.962 + +> +223.3 + +> +2 +5 +10 + +$$$$ +5281607 + -OEChem-09031415243D + + 29 31 0 0 0 0 0 0 0999 V2000 + 0.2347 -0.8220 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7341 1.9557 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3041 2.9429 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0926 -2.7696 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 0.6210 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1247 -0.6381 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0528 0.2944 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8525 1.8082 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4962 -0.0164 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1080 0.7486 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6029 1.5571 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9221 -1.7800 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3118 -1.6570 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9032 -0.3954 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4015 0.8918 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9631 -1.2202 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7650 0.5981 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3265 -1.5141 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2275 -0.6049 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2442 2.4272 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4639 -2.7639 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9864 -0.2982 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0795 1.8293 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2844 -1.9432 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4665 1.3035 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6871 -2.4498 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2890 -0.8339 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0844 2.6733 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0272 -2.5008 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 13 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 12 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 15 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 27 1 0 0 0 0 +M END +> +5281607 + +> +0.6 + +> +1 + +> +29 +1 -0.16 +10 0.08 +11 -0.14 +12 -0.15 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.45 +29 0.45 +3 -0.57 +4 -0.53 +5 0.09 +6 0.08 +7 0.05 +8 0.47 +9 0.03 + +> +1 + +> +7 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 donor +6 1 5 6 7 8 11 rings +6 5 6 10 12 13 14 rings +6 9 15 16 17 18 19 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +12 + +> +0050974700000001 + +> +58.6802 + +> +35.55 + +> +10319926 262 18268127809494919170 +10411042 1 18265615579738713891 +10493431 412 18197507221146397953 +10608611 8 18342171134064233104 +10616163 171 18411420583546564262 +11132069 177 18409449163297457936 +11552529 35 17632292436352682015 +12032990 46 18410295851770216003 +12236239 1 17458347408211182968 +12403259 226 18412821387472877168 +13140716 1 18411706521194677761 +13214271 11 18343016692438145285 +13288520 33 18410857667820642214 +13296908 3 18411982472727089118 +13675066 3 18273492390518142728 +14790565 3 17835527016235198305 +14866123 147 16905542407924379514 +15042514 8 18408611353328975545 +15196674 1 18411136944106257192 +15219456 202 18273213084594875086 +15352361 1 18338516451385899415 +15375358 24 18271805692352254134 +17492 89 18409448060024340482 +17804303 29 18412829079284446544 +17834074 16 18342458115019991270 +1813 80 17603588547200830588 +18186145 218 15864357977667883748 +19141452 34 18272937150226625303 +200 152 17418085499329608732 +20281475 54 18410863191143420508 +20510252 161 18270961232888654944 +21065198 57 18341612581977734456 +21065199 12 18343580759357389514 +21065201 7 18335979788261725250 +21267235 1 18409175436536850755 +221490 88 18264213680320700032 +2297311 6 18341061765380641204 +23366157 5 17823981353853568324 +23402539 116 18410004433933626846 +23557571 272 18341902895859977406 +23559900 14 18341328882482245094 +23845131 108 17547870555410292105 +26918003 58 18201434745125223712 +2748010 2 18338507659920037029 +2871803 45 18408600357965063606 +335352 9 18338517426438382605 +34934 24 18335413522403504251 +4214541 1 18411700959095601360 +474 4 16878802641914734316 +5104073 3 18342454829459681514 +573450 72 18187353303882126634 +67856867 119 18187930638177329652 +69090 78 18272364239964106078 +7364860 26 17979074113022900857 +77779 3 18411982460047818098 +8809292 202 18408608049860866890 +9709674 26 18271529672084392270 + +> +367.53 +9.79 +2.47 +0.67 +6.66 +0.28 +0 +-3.3 +0.48 +-2.43 +-0.1 +0.26 +-0.02 +0.74 + +> +822.826 + +> +193.3 + +> +2 +5 +10 + +$$$$ +5281565 + -OEChem-09031415243D + + 31 32 0 1 0 0 0 0 0999 V2000 + -1.5839 -1.4095 -0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1337 1.8461 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3866 -2.7839 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0393 -0.1464 0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8739 1.0121 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3104 0.7510 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3755 -0.0750 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7853 -0.4897 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4288 -0.0266 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9141 -1.6564 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8382 0.0533 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1873 -0.3289 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7897 0.5099 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7297 2.2058 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5221 -0.2528 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1246 0.5861 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4907 0.2047 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0696 -0.1526 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 1.9531 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7720 1.1108 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5048 -0.0517 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8289 -0.6768 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2566 -0.0304 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4722 -0.7118 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5200 0.8120 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8088 -0.5544 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8790 0.9424 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3650 1.4009 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3629 3.0816 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9722 2.4773 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5303 0.2628 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 23 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 25 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 26 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 31 1 0 0 0 0 +M END +> +5281565 + +> +0.6 + +> +1 +14 +16 +8 +13 +4 +17 +6 +11 +12 +9 +10 +7 +15 +5 +3 +2 + +> +25 +1 -0.43 +10 0.71 +11 0.03 +12 -0.15 +13 -0.15 +14 0.28 +15 -0.15 +16 -0.15 +17 -0.15 +2 -0.36 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.57 +31 0.15 +4 0.42 +5 0.14 +6 -0.06 +7 -0.29 +8 -0.14 +9 -0.18 + +> +3.6 + +> +4 +1 2 acceptor +1 3 acceptor +6 1 4 5 6 8 10 rings +6 11 12 13 15 16 17 rings + +> +17 + +> +1 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0050971D00000001 + +> +47.7047 + +> +20.297 + +> +10014705 185 18409165510946492489 +10498660 4 18411981338771528472 +105312 117 18263073345577584189 +10680689 15 18410017662527941595 +10912923 1 17458341974819084410 +11287383 113 18201440328788482336 +11796584 16 18341052922418284998 +12236239 1 17530683216580804898 +12390115 104 18199196092549927233 +12500047 106 18412823577494637455 +12616971 3 16805322189245383412 +13675066 3 17917992823585018666 +13760787 19 18261109651742859314 +13760787 5 16298103198912638710 +14386348 63 17917716807485380382 +14508225 48 18194951062954118431 +14573314 32 18202286879242226588 +15242439 84 18059857242576199096 +15375358 24 17917710188824687292 +15961568 22 18118679053474533020 +16079462 125 17988630909652331616 +17844677 252 18340211885721061816 +18186145 218 18131920359899865570 +19026448 4 18060702814278300042 +19433438 15 17676491644126579660 +19489759 90 18410571803424284715 +1986462 14 18412547630140752246 +200 152 16009020718007445462 +20279233 1 17917997178666129950 +20645477 56 18410857638267574081 +20645477 70 16773802455041589590 +20871999 31 18408887364453216390 +21065201 7 18411698803143585186 +21426921 1 18409165550086423379 +22943178 12 17988922314176484586 +23175994 123 17131839793232008097 +23402539 116 18261107487480008756 +23557571 272 18342183279635387524 +23559900 14 18272374131711677614 +268830 7 16515687770941411668 +293599 30 18337954468343607593 +300161 21 18261385633567018528 +3268164 11 18335129929765395375 +32948 21 18341899546059708588 +3545911 37 18342179946688005193 +4214541 1 18412263943245263288 +4990 188 18272376373674114906 +5104073 3 18411982434051577690 +542803 24 17530967981956242316 +543368 44 17386863870569518476 +573450 72 18187916292332037042 +59755656 520 17917439675306090771 +633830 44 17022910021196531802 +77779 3 18413109485236053378 +90127 26 18335709385700167368 + +> +332.24 +12.63 +1.82 +1.04 +6.38 +0.5 +0.11 +-3.25 +1.32 +-4.03 +0.21 +1.12 +-0.14 +0.86 + +> +700.435 + +> +186.3 + +> +2 +5 +10 + +$$$$ +5281542 + -OEChem-09031415243D + + 65 68 0 1 0 0 0 0 0999 V2000 + -1.6338 -2.2388 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7783 -2.7240 -2.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6913 -1.8529 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4456 -0.3619 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6949 -3.9000 -1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8078 1.8632 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1615 0.4232 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5426 3.2079 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7194 4.9691 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0763 -0.1379 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1711 3.4619 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7101 -2.0107 -0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3343 -2.7293 0.8237 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3943 -3.1484 -0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3185 -4.2391 -0.9634 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2894 -4.2232 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7586 -1.1252 0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2105 -2.5472 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6386 -3.6364 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1591 -3.0095 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8471 0.9108 0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1184 1.3309 -0.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5344 2.7534 -0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3511 3.7173 -0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1377 3.1570 0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8545 -0.9263 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9097 4.0455 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2313 -0.6093 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7007 0.6381 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0457 1.0784 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0430 0.1337 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2871 2.4284 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3161 0.5503 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5604 2.8450 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5749 1.9058 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1931 -1.3757 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7173 -5.2208 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3606 -4.7839 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2866 -4.6766 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2482 -0.4309 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6487 -3.1049 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1026 -2.9372 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0849 -1.5218 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1102 -4.5457 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0274 -3.5121 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0149 -3.3809 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3706 -4.5985 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0679 0.8312 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9817 1.2548 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9831 2.7718 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1123 3.8903 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3445 3.0687 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6175 4.1278 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0699 5.0494 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8612 -0.4715 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8003 -1.4138 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7745 4.1172 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0625 5.6289 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0713 1.4110 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3103 2.5692 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8935 -0.9282 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5068 3.1719 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1078 -0.1798 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7622 3.9005 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5665 2.2303 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 45 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 47 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 55 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 57 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 58 1 0 0 0 0 + 10 26 2 0 0 0 0 + 11 27 1 0 0 0 0 + 11 60 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 56 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 59 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 32 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 61 1 0 0 0 0 + 32 34 2 0 0 0 0 + 32 62 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 63 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 64 1 0 0 0 0 + 35 65 1 0 0 0 0 +M END +> +5281542 + +> +1 + +> +1 +161 +78 +133 +137 +145 +119 +38 +91 +50 +135 +33 +147 +68 +66 +142 +211 +205 +179 +96 +173 +86 +44 +216 +49 +151 +218 +222 +118 +132 +146 +176 +221 +169 +150 +36 +177 +26 +114 +206 +157 +126 +22 +124 +37 +102 +39 +143 +154 +195 +79 +92 +131 +69 +174 +72 +167 +2 +29 +47 +108 +203 +128 +212 +4 +104 +180 +187 +172 +35 +14 +209 +42 +148 +45 +164 +43 +112 +51 +109 +9 +160 +189 +199 +10 +127 +3 +163 +183 +207 +162 +122 +141 +64 +194 +25 +220 +89 +140 +198 +185 +171 +196 +53 +71 +23 +193 +87 +24 +123 +192 +156 +31 +175 +106 +34 +61 +107 +200 +219 +48 +30 +159 +8 +188 +170 +138 +21 +125 +28 +136 +155 +12 +52 +117 +98 +166 +57 +65 +70 +105 +197 +27 +73 +84 +17 +215 +41 +181 +213 +190 +77 +90 +76 +184 +20 +85 +153 +217 +134 +110 +46 +115 +40 +149 +144 +95 +101 +210 +62 +74 +97 +59 +55 +99 +129 +158 +214 +130 +208 +139 +201 +5 +75 +81 +120 +111 +100 +204 +165 +93 +82 +168 +54 +191 +182 +18 +116 +67 +94 +186 +60 +121 +103 +88 +178 +80 +19 +83 +56 +152 +63 +113 +58 +32 +7 +16 +6 +202 +15 +11 +13 + +> +47 +1 -0.43 +10 -0.57 +11 -0.68 +13 0.28 +14 0.42 +15 0.28 +17 0.56 +19 -0.29 +2 -0.68 +20 -0.07 +21 0.56 +22 0.28 +23 0.28 +24 0.28 +25 0.28 +26 0.71 +27 0.28 +28 -0.14 +29 -0.18 +3 -0.36 +30 0.03 +31 -0.15 +32 -0.15 +33 -0.15 +34 -0.15 +35 -0.15 +4 -0.56 +44 0.15 +45 0.4 +46 0.15 +47 0.4 +5 -0.68 +55 0.4 +56 0.15 +57 0.4 +58 0.4 +59 0.15 +6 -0.56 +60 0.4 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.15 +7 -0.68 +8 -0.68 +9 -0.68 + +> +9.2 + +> +20 +1 10 acceptor +1 11 acceptor +1 11 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +5 12 13 14 15 16 rings +6 3 12 14 17 19 20 rings +6 30 31 32 33 34 35 rings +6 6 21 22 23 24 25 rings + +> +35 + +> +10 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0050970600000001 + +> +120.8697 + +> +101.87 + +> +10483366 6 18339372864334197702 +10673678 19 18411138039581471665 +10675989 125 18411420579394509345 +10864689 126 18339369686043613612 +11135609 127 18338224969884306669 +12769317 202 18410004417165487009 +1361 2 18412542124393611981 +13944108 23 18264491693575856661 +14117953 113 18412262797069244044 +14705955 166 17171532304660058235 +15082195 135 18269816723753324599 +15198563 99 17691990167544776846 +15219462 58 17752502098658482898 +15320467 1 18410011027131205121 +15400415 2 18266176317642351957 +15439362 3 18408885144287524656 +15484559 13 18341614784921775223 +15664445 248 18195529182136352011 +15979999 66 17981612559149425486 +16067689 302 18410011032459595381 +16988056 13 18194404389993078788 +17899979 129 18411428280360086669 +18681886 176 18196362633625983859 +20028762 73 18272090440352935908 +21857420 4 17688867536487013540 +21860390 5 18268995289166053847 +23559900 14 18056464073090450643 +2838139 119 18337672034919095079 +3298306 158 18338524139245087685 +3411729 13 18333448729326177345 +34797466 226 18268993099539613743 +376196 1 18334857242539971555 +38695281 34 18412263969146994241 +4066623 53 17910967846475225926 +46194498 28 18266736879861774127 +5109719 28 18335427846826377233 +513532 50 18130508526824558430 +5265222 85 18046356489512785061 +53794403 172 18410294679703086783 +550186 72 16248003190936707221 + +> +655.72 +13.9 +7.37 +1.29 +30.9 +1.43 +0 +15.11 +3.9 +-8.85 +0.79 +-0.41 +-1.23 +0.09 + +> +1405.086 + +> +355.1 + +> +2 +5 +10 + +$$$$ +5281416 + -OEChem-09031415243D + + 19 20 0 0 0 0 0 0 0999 V2000 + -1.5995 1.1351 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4536 -1.1379 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1540 1.6232 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8765 0.8882 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1939 -0.8521 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3240 0.5341 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0866 -1.4098 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7872 1.3748 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2106 -0.5786 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0608 0.8102 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3956 -1.6688 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5999 -1.0920 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7636 0.3736 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2104 -2.4906 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6626 2.4538 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2985 -2.7488 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5014 -1.6950 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3657 -2.1065 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9506 1.0644 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 +M END +> +5281416 + +> +0.4 + +> +1 + +> +19 +1 -0.23 +10 0.08 +11 -0.18 +12 -0.14 +13 0.71 +14 0.15 +15 0.15 +16 0.15 +17 0.15 +18 0.45 +19 0.45 +2 -0.53 +3 -0.53 +4 -0.57 +5 0.03 +6 0.08 +7 -0.15 +8 -0.15 +9 0.08 + +> +0 + +> +5 +1 2 donor +1 3 donor +1 4 acceptor +6 1 5 6 11 12 13 rings +6 5 6 7 8 9 10 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0050968800000001 + +> +38.7532 + +> +25.404 + +> +10130415 120 18410289177480644114 +10608611 8 18410289233225827221 +10967382 1 18410855430063390724 +11132069 177 18412255138525279384 +11471102 20 18410569574510286101 +12491281 212 18341626909730203897 +12932764 1 17488462055989532531 +13380535 21 18337683008549590502 +13380535 76 18411697690573014431 +13897977 150 18411415154660156437 +14144814 61 18410575106301445843 +14325111 11 18410855490319676321 +14897335 6 18411975901158042445 +14911166 2 18339085878286939118 +15219456 202 18410295843069446722 +15536298 74 18343021108028470120 +15775835 57 18411142467128439645 +16945 1 18338798892603391270 +17844478 74 17967541159829041317 +18186145 218 18408039593769824309 +193761 8 13798889543066868067 +19973954 147 18337393858566652611 +20201158 50 18341332193190159695 +20645477 70 18341328920551713487 +21501502 16 18411416258313699294 +2334 1 18338799042995837898 +23402539 116 18130495337211944765 +23402655 69 18342446033641056437 +23463225 33 18408602543934319890 +23552423 10 18261392299108478430 +23559900 14 18342741811090808590 +2748010 2 18410577331020821038 +528886 8 18411695495612325379 +53812653 166 18199744902901109464 +63268167 104 18412831308314256345 +69090 78 18341607118826878303 +7364860 26 18343021069384554334 +8809292 202 18261117365361931963 + +> +244.06 +5.28 +1.79 +0.59 +0.66 +0.1 +0 +-0.77 +0 +-0.3 +0 +0.01 +0.02 +0 + +> +536.318 + +> +131.7 + +> +2 +5 +10 + +$$$$ +5281404 + -OEChem-09031415243D + + 24 26 0 0 0 0 0 0 0999 V2000 + 0.0038 1.4552 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1811 -0.4182 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4077 -0.7385 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0094 0.5195 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0083 -0.5327 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2288 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3891 0.6786 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2330 -1.8738 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1252 -1.3945 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5109 1.4066 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4136 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6011 0.5322 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6016 -1.6399 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0622 2.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1480 2.4556 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8329 -2.8812 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9951 -2.4730 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6580 2.4814 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2761 -1.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2979 -2.4732 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6101 0.9367 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1514 1.8987 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7759 2.5782 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7788 2.5761 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 7 2 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 10 2 0 0 0 0 + 7 14 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 19 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 24 1 0 0 0 0 +M END +> +5281404 + +> +0.4 + +> +1 + +> +19 +1 0.03 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.16 +14 0.14 +15 0.27 +16 0.15 +17 0.15 +18 0.15 +19 0.15 +2 -0.62 +20 0.15 +21 0.15 +4 -0.15 +6 -0.15 +7 0.17 +8 -0.15 +9 -0.15 + +> +0 + +> +6 +1 1 cation +1 1 donor +1 2 acceptor +5 1 3 4 5 6 rings +6 2 3 4 7 8 13 rings +6 5 6 9 10 11 12 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0050967C00000001 + +> +30.2369 + +> +30.632 + +> +10608611 8 18409163290443184221 +10967382 1 18338797939120528133 +10980938 120 18412544335921785874 +11132069 177 18410566310060828104 +11471102 20 18410569561372066213 +12032990 46 18410862031549723311 +12932764 1 17531242799390635889 +13140716 1 18410293575347735851 +13296908 3 18408044009186290379 +13380535 21 18411147943280138443 +13380535 76 18336262448280176826 +13897977 150 18410571811940437789 +14144814 61 18411138013394897467 +14325111 11 18410573998131512929 +14576447 43 17841416331526410967 +14790565 3 15533921336298542106 +15196674 1 18410573998432043879 +15219456 202 18409165515241186913 +15442244 35 18195809561521498570 +15536298 74 18343021095038060228 +15775835 57 18272092754796476132 +16945 1 18266740168988934567 +17844478 74 17968386662795990581 +17990270 104 18340488846528992510 +18186145 218 18409450254240139893 +193761 8 14735636251183261697 +19591789 44 15811736781386549367 +200 152 18059281115947781695 +20201158 50 18410010996643888787 +20645477 70 18341046342063800367 +21267235 1 18411146818014979351 +21501502 16 18411981347361105659 +21501925 9 18337941325289689578 +221490 88 18409176514753139570 +2334 1 18410575123328340578 +23402655 69 18341884170251076957 +23463225 33 18409446960084574230 +23552423 10 18334858298748212174 +23559900 14 18341043000642540794 +2748010 2 18409731767855653966 +3312278 4 18340209686581436779 +335352 9 18122624942274178237 +5104073 3 18410013238922435555 +528886 8 18411132545695879322 +53812653 166 18200027472930904816 +57096353 35 18340485693964553301 +69090 78 18341044143235515479 +7364860 26 18342458123652039454 +8809292 202 18260836989997140859 +9709674 26 18411141333278646783 + +> +278.15 +5.8 +2.02 +0.6 +1.19 +0.01 +0 +0.58 +0 +-0.94 +0 +0.02 +-0.01 +0 + +> +628.364 + +> +148 + +> +2 +5 +10 + +$$$$ +5281004 + -OEChem-09031415243D + + 65 69 0 1 0 0 0 0 0999 V2000 + -2.7759 -0.7608 0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3869 -1.3090 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0724 2.7608 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7127 1.6283 -0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0191 1.9755 2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3148 -1.8857 1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2594 1.0729 -0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4683 0.0786 -1.0273 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0046 0.4676 -1.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6687 0.4364 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6978 0.5056 0.1957 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3553 -0.0913 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7912 -0.0147 -1.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6125 1.0627 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9012 1.3688 1.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2468 0.7979 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7086 -0.5295 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3022 2.5120 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2050 -0.2656 -2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8323 -0.2276 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7920 1.3170 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4736 -1.6913 -0.3034 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5899 2.2087 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8971 0.6843 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8856 -3.0758 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7224 1.7932 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8134 -1.0865 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8731 -0.1693 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4088 -1.1084 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9782 -3.5391 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3619 -4.9157 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4599 -0.9027 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0690 1.4551 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6148 -0.5233 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1807 0.7281 -2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1599 -1.0372 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3958 0.6341 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7441 0.0784 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0985 1.7929 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2885 1.1666 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2678 -0.4761 -3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5481 -1.5546 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9032 2.5749 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7376 3.2160 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3150 2.8996 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3846 0.6822 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6564 -1.0457 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5318 -1.6820 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4057 2.9877 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6528 2.2842 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0172 2.4756 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5609 1.3706 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6189 3.2374 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8328 -3.0696 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3959 -3.7864 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1967 2.7488 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2177 1.0611 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1971 -1.8067 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3004 -0.1860 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0282 -3.5680 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4622 -2.8325 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4477 1.1032 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8718 -5.6622 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3014 -4.9115 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4438 -5.2266 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 53 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 26 1 0 0 0 0 + 5 62 1 0 0 0 0 + 6 29 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 26 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 28 2 0 0 0 0 + 24 52 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 26 57 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 59 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 31 63 1 0 0 0 0 + 31 64 1 0 0 0 0 + 31 65 1 0 0 0 0 +M END +> +5281004 + +> +0.8 + +> +1 +3 +5 +6 +4 +2 + +> +24 +1 -0.56 +10 0.34 +13 0.28 +15 0.28 +16 0.28 +19 0.14 +2 -0.56 +20 -0.28 +21 0.45 +22 0.56 +24 -0.29 +26 0.34 +27 -0.14 +28 -0.14 +29 0.54 +3 -0.68 +4 -0.57 +5 -0.68 +52 0.15 +53 0.4 +58 0.15 +59 0.15 +6 -0.57 +62 0.4 + +> +5.6 + +> +14 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 31 hydrophobe +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +5 1 2 10 13 22 rings +5 7 8 10 12 13 rings +6 16 20 24 27 28 29 rings +6 7 8 9 11 14 15 rings +6 9 11 16 17 19 20 rings + +> +31 + +> +8 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +005094EC00000001 + +> +96.7068 + +> +71.811 + +> +10498660 4 11025790990529308246 +10928967 22 17531241764620581458 +11405975 8 18343304760205739208 +11552529 35 18194404613252782547 +11578080 2 17388285539336983904 +11796584 16 18261106357946268998 +12035758 1 17988657250823855945 +12422481 6 17131826526758460374 +12633257 1 18410856534086530000 +131258 38 16384278780097832635 +13140716 1 17417532406589876324 +13224815 77 17489870470587565660 +13383661 66 10761087040492074875 +13726171 33 18053978248482042924 +14020679 6 18200887196824377539 +14739800 52 11887953229656830982 +15131766 46 17679885952708298925 +15163728 17 10231219033991598295 +15361156 5 18131636669063006068 +15439362 3 16603772606638902748 +15788980 27 18187363203613146372 +15799311 1 18260279542255450066 +17349148 13 17240483576918526040 +18603816 31 17968374538351754674 +20775530 9 17540829720631835923 +21033648 29 16917356913129456501 +23559900 14 18059027090101818012 +3383291 50 17917990573339329767 +3633792 109 18192414304802983093 +392239 28 15841256134947038450 +4015057 19 17345733257893510017 +4073 2 18413385450123359498 +460360 51 17561089141358791080 +463206 1 18187923941985705330 +484985 159 18333731342997437587 +4921388 177 18335142024620147343 +5104073 3 18272930548735096496 +563151 248 18260844691485270723 +9981440 41 17346599630348747231 + +> +602.75 +11.11 +3.61 +2.15 +8.8 +4.56 +0.37 +3 +-3.56 +-4.63 +-2.12 +-0.06 +0 +-0.3 + +> +1304.925 + +> +325.8 + +> +2 +5 +10 + +$$$$ +5280953 + -OEChem-09031415243D + + 28 30 0 0 0 0 0 0 0999 V2000 + -4.3272 0.1149 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4095 1.3213 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8504 -0.0073 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2638 -0.8053 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1668 -0.7768 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5546 0.5626 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7067 0.5181 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8897 0.9453 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2248 -1.8383 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0634 0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1666 -1.7618 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9959 -0.1789 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5852 -1.5097 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4785 -1.3073 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3363 2.3663 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6854 1.4949 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3882 2.3317 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9200 -2.8810 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3197 1.9141 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9366 -2.8211 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3234 -2.3080 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3017 -2.0155 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4288 2.4366 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9612 2.8818 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9636 2.8810 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3440 2.0000 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7794 1.5443 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3446 2.0007 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 19 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 +M END +> +5280953 + +> +0.6 + +> +1 + +> +20 +1 -0.36 +10 -0.15 +11 -0.15 +12 0.08 +13 -0.15 +14 0.16 +15 0.14 +16 0.28 +17 0.27 +18 0.15 +19 0.15 +2 0.03 +20 0.15 +21 0.15 +22 0.15 +3 -0.62 +6 -0.15 +7 -0.15 +8 0.17 +9 -0.15 + +> +1 + +> +7 +1 1 acceptor +1 2 cation +1 2 donor +1 3 acceptor +5 2 4 5 6 7 rings +6 3 5 6 8 11 14 rings +6 4 7 9 10 12 13 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +005094B900000001 + +> +44.735 + +> +35.706 + +> +10411042 1 17257934793731988903 +10608611 8 18409727391284180572 +10967382 1 18410575067678440518 +11132069 177 18411694413444038672 +11471102 20 18411134714807286078 +12251169 10 18410570665558605730 +13140716 1 18408599279706648658 +13380535 76 18412263938908461727 +13675066 3 18113624490840365849 +14144814 61 18411138038916872347 +14325111 11 18410574023816725793 +14415576 193 18409732897717045396 +14897335 6 18411979195397887007 +15196674 1 18410855485982569479 +15219456 202 18409451426745151562 +15442244 35 18267868289647076954 +15536298 74 18341895207900100910 +16945 1 18338797806266874182 +18186145 218 17822005410813780750 +19591789 44 15532791029238464510 +200 152 17917706894590182383 +20645477 70 18343021073088827743 +21267235 1 18411146830720539655 +21452121 103 18342728650926210456 +21501502 16 18339637948887849750 +221490 88 18336836380802824466 +2334 1 18338799051860092074 +23402539 116 18201709622889866429 +23402655 69 18342455928475501405 +23463225 33 18410011035541064142 +23559900 14 18342736295925766386 +2748010 2 18337957899726740262 +335352 9 18338516335537651990 +34934 24 18412256255385639690 +474 4 17749956694789914380 +495365 180 17631998819524024632 +5104073 3 18408885165429877227 +69090 78 18412821378750969799 +7364860 26 18342176670303152574 +77779 3 18410294726705016787 +8809292 202 18333455356345112458 +9709674 26 18411986879095055279 + +> +313.44 +7.74 +2.12 +0.6 +3.8 +0.2 +0 +2.41 +0 +-0.84 +0 +0 +-0.01 +0 + +> +700.964 + +> +168.8 + +> +2 +5 +10 + +$$$$ +5280951 + -OEChem-09031415243D + + 30 32 0 0 0 0 0 0 0999 V2000 + 4.2888 -0.0558 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7756 0.0164 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3879 -1.4288 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0929 0.7694 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1352 1.8363 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5032 -0.6229 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4683 1.3977 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2352 0.8404 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8016 -0.9679 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6056 -0.5905 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2159 1.8744 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0528 -0.8982 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2770 -2.3899 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9238 0.1281 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5121 1.5241 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6076 -1.4329 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2995 2.0337 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8012 2.7744 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2774 2.0541 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4108 1.4803 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7407 -0.2929 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9110 2.9132 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2851 -1.9543 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4528 -3.1077 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8417 -2.6042 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9316 -2.5679 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2832 2.2879 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7010 -1.5030 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2529 -1.9249 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3027 -1.9581 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 +M END +> +5280951 + +> +0.6 + +> +1 + +> +20 +1 -0.36 +10 0.42 +11 -0.15 +12 -0.14 +13 0.14 +14 0.08 +15 -0.15 +16 0.28 +2 -0.87 +21 0.4 +22 0.15 +23 0.15 +27 0.15 +3 -0.62 +4 -0.14 +5 0.14 +6 0.17 +7 0.37 +8 0.01 +9 -0.04 + +> +1.6 + +> +7 +1 1 acceptor +1 2 cation +1 2 donor +1 3 acceptor +5 3 4 6 8 10 rings +6 2 4 5 6 7 9 rings +6 8 10 11 12 14 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +005094B700000001 + +> +47.0112 + +> +35.738 + +> +10062212 137 18411412903939141678 +10608611 8 18411132575787413785 +10967382 1 18338516322578734267 +11132069 177 18410569570115143960 +11769659 78 18339358668570641134 +12032990 46 18410859896903387546 +12403259 226 18340481278775511513 +13140716 1 18412831299956664273 +13288520 33 18340772551041901942 +13296908 3 18340205288234277650 +13380535 76 18340768139725347559 +13675066 3 18202277022424086018 +13690532 89 18410855426100791288 +14325111 11 18410292553193316521 +14911166 2 18338228267891669349 +14965852 173 18411136948158579417 +15196674 1 18410856585583816068 +15219456 202 18341327893906745408 +15442244 35 18410293601413107232 +15536298 74 18342174501170815704 +16945 1 18339929195162987673 +17804303 29 18411985753902794180 +18186145 218 18409443691493071213 +18522853 276 18341892991670803968 +19422 9 18334862740092419532 +200 152 17846210060146162461 +20510252 161 18270682085868374489 +21267235 1 18410301310710773859 +21501502 16 18337960089827810229 +221490 88 18336834211590749162 +2334 1 18338799047449138705 +23366157 5 17969219109247366116 +23402539 116 18271516520535523940 +23463225 33 18409167697290314636 +23559900 14 18342452617794194400 +2748010 2 18339356482791133053 +2871803 45 18262509424887966607 +3312278 4 18411700976175198427 +335352 9 18338798910015408437 +4214541 1 18410292493000152556 +5104073 3 18412263964683131888 +633830 44 16877947139477844812 +69090 78 18273208703385452407 +7364860 26 18198060477110562656 +8809292 202 18334580174120403187 +9709674 26 18337112392338366082 +9981440 41 17541663159309743192 + +> +313.44 +7.49 +2.19 +0.62 +3.67 +0.14 +0 +2.13 +0.43 +-1 +-0.03 +-0.05 +-0.03 +0.15 + +> +691.215 + +> +168.8 + +> +2 +5 +10 + +$$$$ +5280863 + -OEChem-09031415243D + + 31 33 0 0 0 0 0 0 0999 V2000 + -0.1128 -0.8909 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9956 2.6247 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1670 1.7646 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7783 2.8281 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3756 -2.9789 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1825 -0.8694 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1071 0.4928 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4764 -0.7494 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6707 0.2523 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2811 1.7099 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1879 1.5082 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1150 -0.0408 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5018 0.5761 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2377 -1.9185 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6304 -1.8396 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2610 -0.5947 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8040 -0.1705 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7935 -0.1896 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1709 -0.4487 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1603 -0.4681 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8490 -0.5974 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7487 -2.8895 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3467 -0.5315 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2887 -0.0578 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2701 -0.0920 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6958 -0.5474 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6831 -0.5832 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9285 2.3567 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5413 2.5050 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3183 -2.7393 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4954 -0.9249 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 15 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 14 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 23 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 24 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 25 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 26 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 27 1 0 0 0 0 +M END +> +5280863 + +> +0.6 + +> +1 + +> +31 +1 -0.16 +10 0.47 +11 0.09 +12 0.03 +13 0.08 +14 -0.15 +15 0.08 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 -0.15 +21 0.08 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.45 +29 0.45 +3 -0.53 +30 0.45 +31 0.45 +4 -0.57 +5 -0.53 +6 -0.53 +7 0.09 +8 0.08 +9 0.05 + +> +1 + +> +9 +1 1 acceptor +1 2 donor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +6 1 7 8 9 10 11 rings +6 12 17 18 19 20 21 rings +6 7 8 13 14 15 16 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +126 + +> +0050945F00000001 + +> +63.6634 + +> +45.701 + +> +10062212 137 18259704501815817475 +10319926 262 18198039440708472114 +10411042 1 18266459996136868551 +10493431 412 18054800477274442545 +10616163 171 18411139112664406262 +11046707 91 18409730677123910171 +11370993 144 16916517955761329203 +11543360 7 15719391793172269227 +12107183 9 17541371342140675274 +12236239 1 17749392534061481470 +12363563 72 18339086002704009255 +12553582 1 18335417984827221099 +13140716 1 18340488962783208193 +13288520 33 18410856568303811111 +13675066 3 17917989503163926634 +13862211 1 18411135875018635839 +14386348 63 17917994953962754494 +14790565 3 17907586822313171969 +15042514 8 18410016533441990531 +15196674 1 18410575127634143204 +15536298 74 18268991053969707425 +16752209 62 18261663818488179675 +16945 1 18410573947008695237 +17492 89 17979916334999118719 +17804303 29 18413387644160661329 +18222031 100 18270674402272329287 +19141452 34 17846780749752405951 +200 152 16588024589466838308 +20028762 73 17985829461378751375 +21033648 29 17203314598809963442 +21065201 7 18341611465349671010 +21267235 1 18408891762974708547 +221490 88 18191593162225813571 +2297311 6 18341902883091139510 +23366157 5 17970347246368186860 +23402539 116 18409726249144594518 +23557571 272 18201721691948635868 +23559900 14 18271250400689538198 +25147074 1 18264787600074730613 +2748010 2 18267295620510030677 +3004659 81 18113614624936730478 +312423 11 18190190164135409397 +335352 9 18410291424544975637 +4214541 1 18410855451569901696 +474 4 17024325213363864316 +5104073 3 18342177807789199753 +559249 180 18261388901826549970 +573450 72 18260823774456318682 +59755656 215 18267868281237107870 +602551 16 18412822482673668010 +67856867 119 18260834856110609924 +7364860 26 18054791946941650728 +7495541 125 18130786776881943360 +77492 1 17676211226149614980 +7970288 3 18338515373228633302 +8863177 126 17536044590725800739 +9709674 26 18120654892652843899 + +> +396.95 +10.55 +2.4 +0.89 +7.48 +0.59 +0 +-4.96 +0.01 +-3.3 +-0.01 +1.05 +-0.1 +0.01 + +> +889.871 + +> +208.9 + +> +2 +5 +10 + +$$$$ +5280795 + -OEChem-09031415243D + + 72 74 0 1 0 0 0 0 0999 V2000 + -6.6365 -0.6900 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2287 1.2867 0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4804 0.4095 0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2181 0.1800 -0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9307 -0.8174 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4342 -0.9016 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3933 2.2852 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6419 1.0789 1.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1547 0.7401 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8131 2.0650 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1749 2.3379 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1663 2.0457 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8535 0.1405 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0843 2.3316 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2980 0.1554 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4379 -0.4595 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5887 -1.4392 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6009 0.7067 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2217 -1.9863 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7457 0.1218 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0970 0.7066 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7443 -0.8761 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1975 -2.8353 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7817 -1.1345 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0565 -0.3335 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.7286 -2.1737 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1213 -1.5944 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0558 -1.3497 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8229 0.0562 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5449 -0.2659 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4533 -1.7295 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0520 -0.7215 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1679 -1.8959 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1650 -0.7183 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2575 2.0329 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5625 3.3008 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3366 1.3901 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1478 2.5726 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7166 1.4121 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5372 2.8425 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3241 1.6047 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1359 3.3180 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4081 2.8732 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9204 2.0291 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5673 -0.6812 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6488 0.6833 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3861 3.1612 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0352 2.7014 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2485 2.1368 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2037 -0.8114 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7807 0.3615 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6498 -0.9869 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2326 -2.2734 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3673 -0.9309 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6756 1.6448 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0636 -2.6294 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9852 1.5337 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5366 1.1241 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9375 -0.2890 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3257 -1.3074 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4027 -0.1962 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3857 -2.2348 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6831 -3.3532 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7599 -3.5994 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0579 0.1002 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3097 -2.5855 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8280 -3.0191 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7294 -2.3585 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6060 -1.3570 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1165 -2.2969 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4208 -0.5914 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7073 -0.9711 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 1 72 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 14 47 1 0 0 0 0 + 14 48 1 0 0 0 0 + 14 49 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 50 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 51 1 0 0 0 0 + 16 52 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 53 1 0 0 0 0 + 17 54 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 55 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 56 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 24 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 57 1 0 0 0 0 + 21 58 1 0 0 0 0 + 22 59 1 0 0 0 0 + 22 60 1 0 0 0 0 + 22 61 1 0 0 0 0 + 23 62 1 0 0 0 0 + 23 63 1 0 0 0 0 + 23 64 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 28 2 0 0 0 0 + 25 27 1 0 0 0 0 + 25 65 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 66 1 0 0 0 0 + 26 67 1 0 0 0 0 + 27 68 1 0 0 0 0 + 27 69 1 0 0 0 0 + 28 70 1 0 0 0 0 + 28 71 1 0 0 0 0 +M END +> +5280795 + +> +1 + +> +1 +7 +8 +3 +4 +5 +2 +6 + +> +17 +1 -0.68 +12 0.14 +15 -0.15 +18 -0.15 +20 -0.14 +21 0.14 +24 -0.14 +25 0.28 +26 0.14 +28 -0.3 +4 0.14 +50 0.15 +55 0.15 +70 0.15 +71 0.15 +72 0.4 +9 -0.28 + +> +8 + +> +8 +1 1 acceptor +1 1 donor +1 14 hydrophobe +3 19 22 23 hydrophobe +5 2 3 4 5 6 rings +5 8 13 16 17 19 hydrophobe +6 2 4 7 9 11 12 rings +6 20 21 24 25 26 27 rings + +> +28 + +> +5 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0050941B00000001 + +> +81.7345 + +> +40.667 + +> +10 15 13110955453232874514 +10076449 9 18343591724973417942 +10319688 67 12319444477216673110 +10692045 39 14117526407132751612 +11646440 116 10447649144929084843 +117089 54 17700143102126100030 +11963148 33 18041266725480823594 +12011746 2 17967527978331654819 +12236239 1 18342171215763531289 +13533116 47 18060135470884851048 +13617811 41 17458345226520927244 +13673619 4 18341894074324491312 +13782708 43 18343299262562996390 +14028597 1 14548744971504654566 +14117953 113 18187355542129975495 +14251764 18 14979952584236018738 +14251764 30 18342459240201248002 +14556957 393 15647623250528360766 +14767858 380 16805326574396469202 +14904525 67 11026055968653407575 +14955137 171 18413388756552104544 +15131766 46 16484130782139357016 +15183329 4 17313105245853833242 +15276724 80 12685356432419386743 +15352257 5 18273216395936247406 +15361156 5 17168145646365691463 +15510800 12 18409176527833434851 +16994733 274 12468643854319796998 +173720 79 14549017689132069824 +18222031 100 17894624868257778928 +20028762 73 18336540603110511634 +21267235 1 18114184155539373297 +21315759 40 16988559130366020787 +21424621 283 9871751299286102884 +21682296 61 18272656709983455658 +23522609 53 17096941157044643996 +23559900 14 17968932132633820745 +23569943 247 18054513513097724362 +23576562 1 16733838630482479103 +3004659 81 17167857591003399537 +335352 9 17822005407594609749 +4340502 62 16128657474345356468 +437815 12 18411703183667160408 +46194498 28 18334577933091837508 +474113 269 17489580152637079061 +504579 68 17240203231127960894 +5104073 3 14548433882917692178 +5265222 85 14634878560719176161 +563151 248 16487248880992648846 +59755656 215 18186799149874437178 +9831232 110 18411136901399677958 + +> +570.36 +21.39 +2.65 +1.72 +0.18 +0.2 +0.22 +-17.16 +7.01 +-2.21 +0.64 +-0.85 +-0.09 +2.54 + +> +1167.254 + +> +330.1 + +> +2 +5 +10 + +$$$$ +5280793 + -OEChem-09031415243D + + 73 75 0 1 0 0 0 0 0999 V2000 + -7.4382 0.1154 -1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7927 1.4100 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0629 0.7278 -0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2912 0.6030 -0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7055 -0.7731 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1698 -0.8505 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6743 2.9111 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3702 1.0137 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6831 1.0174 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7070 1.2457 1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7369 3.3269 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8722 2.5108 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6805 2.5125 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5039 0.2493 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7017 0.1652 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2432 -0.6673 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0287 0.5885 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3706 -1.4432 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0489 -0.2642 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7246 -1.1765 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4393 0.2193 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9882 -2.9280 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9121 -1.7087 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5217 -0.4125 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9720 -2.3622 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3830 -1.9351 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1062 0.3086 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8688 -1.9847 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9393 -2.4195 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1745 1.0415 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2101 0.8381 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0853 -1.3052 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1282 -1.2601 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1876 -1.4734 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1904 -1.3029 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3631 3.1858 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9400 3.5347 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2948 0.6964 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4757 1.8328 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2536 1.5867 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8314 0.2054 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7937 3.2195 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8867 4.3936 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7978 2.8506 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9351 2.7546 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6153 2.9416 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7045 2.6889 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0360 3.0735 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7174 0.4656 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5017 -0.8742 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0316 -0.8851 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2258 1.6448 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4699 -1.1312 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6390 -1.4856 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6391 -0.0318 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4984 1.3113 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6748 -3.5161 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9838 -3.0771 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9987 -3.3433 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5120 -0.1487 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7952 -2.1027 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9058 -3.4557 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1002 -2.3485 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6181 -2.3606 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0797 0.4658 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1678 0.6895 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3793 0.9171 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9509 -1.7852 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8274 -1.7295 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7242 -3.0599 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8767 -3.4948 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2088 -1.9772 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5317 -0.0003 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 1 73 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 32 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 34 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 38 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 12 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 13 47 1 0 0 0 0 + 13 48 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 49 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 50 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 51 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 52 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 53 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 27 1 0 0 0 0 + 20 28 1 0 0 0 0 + 20 54 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 55 1 0 0 0 0 + 21 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 22 59 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 29 2 0 0 0 0 + 24 26 1 0 0 0 0 + 24 60 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 61 1 0 0 0 0 + 25 62 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 27 65 1 0 0 0 0 + 27 66 1 0 0 0 0 + 27 67 1 0 0 0 0 + 28 68 1 0 0 0 0 + 28 69 1 0 0 0 0 + 28 70 1 0 0 0 0 + 29 71 1 0 0 0 0 + 29 72 1 0 0 0 0 +M END +> +5280793 + +> +0.8 + +> +1 +12 +11 +18 +10 +7 +16 +20 +15 +17 +14 +19 +3 +8 +9 +4 +5 +13 +2 +6 + +> +23 +1 -0.68 +12 0.14 +14 -0.29 +15 -0.15 +16 -0.29 +17 -0.15 +18 0.14 +19 -0.14 +21 0.14 +23 -0.14 +24 0.28 +25 0.14 +29 -0.3 +4 0.14 +49 0.15 +50 0.15 +51 0.15 +52 0.15 +71 0.15 +72 0.15 +73 0.4 +8 0.14 +9 -0.28 + +> +7 + +> +8 +1 1 acceptor +1 1 donor +1 13 hydrophobe +1 22 hydrophobe +3 20 27 28 hydrophobe +5 2 3 4 5 6 rings +6 19 21 23 24 25 26 rings +6 2 4 7 9 11 12 rings + +> +29 + +> +6 + +> +0 + +> +3 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0050941900000001 + +> +82.0083 + +> +40.664 + +> +10 15 16272206409817093346 +10391435 84 18261670471703868346 +10411042 1 18409730668397507732 +10674148 151 17894911819781976953 +11135926 11 18335700512572397455 +11456790 92 17846232081198085019 +11963148 33 18409724041569340886 +12013929 27 17976245053543714279 +12166972 35 17748831829875251620 +12522641 126 18188498007588775828 +12539745 222 17917715647580928376 +12539765 74 11241965954249303432 +12643181 29 18113900485333981267 +12760667 363 18409731755271406393 +13248334 5 18048880985358593500 +13540713 4 15911380632735031436 +13540713 5 15142624114095780740 +13631057 29 18335984169233680368 +13673619 4 18343301457634559480 +13685833 64 18411700968313179520 +13782708 43 18201720651959596533 +13811026 1 18409447028745989994 +13862211 1 18410858775980122957 +13885169 127 18409729530547204573 +14251764 18 17917992793583531564 +14294032 229 16371836337208598429 +14556957 393 15575288588013089390 +14675019 173 18113336431383911725 +15131766 46 16197871835026418704 +15183329 4 17894346687457616211 +15198563 99 16950554450843709669 +15352257 5 18409450284648198458 +15510800 12 18202290156392146278 +16087824 20 18263362504741949557 +18335252 98 18413108347607939442 +18603816 31 17846488267154291799 +18608769 82 18411979166235631346 +18643901 69 18186522081275319591 +20028762 73 18343866627722420326 +20554085 129 11819277810990544876 +21033650 10 16733541616456568165 +21130935 74 18270401719483810531 +21150785 3 13479135696200636330 +21267235 1 18411139117618366772 +21304304 249 18411139160067211375 +21424621 283 10087644797041236693 +21585482 111 10087379810655849139 +21792934 111 18342449352796714416 +23522609 53 18122099521867536052 +23559900 14 18267018544017726745 +255183 451 18335707131285851556 +3004659 81 17967248719368229529 +3383291 50 18334575746357826834 +3627633 1 18337391526543063644 +3633792 109 16805045112378630692 +4340502 62 14549024273143108684 +465052 167 18342742927297015508 +5104073 3 18201153248953713216 +5718773 13 18410575093332401134 +5937810 71 12685080459396113295 +59682541 35 17847056693006177714 +59755656 215 18186519878078760115 +6081469 158 18334293167732003285 +6138700 20 18407760344124606875 +636775 72 9006761082911521798 +636775 8 18341058415971347558 +9896288 288 17773323330913945752 + +> +590.94 +24.48 +3.24 +0.93 +12.02 +0.78 +0.13 +-20.68 +-0.07 +0.8 +-0.25 +-0.48 +0.08 +0.64 + +> +1213.483 + +> +341.1 + +> +2 +5 +10 + +$$$$ +5280723 + -OEChem-09031415243D + + 59 59 0 1 0 0 0 0 0999 V2000 + 5.3811 0.3685 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2985 3.8782 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1346 -4.2357 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1633 -0.3904 -1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8341 1.6516 -2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9025 1.5209 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9679 0.4207 -0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2148 1.0446 -0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2154 2.4903 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8055 1.4158 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7472 2.7675 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4109 2.2640 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5530 -0.8569 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4966 2.1834 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4626 -2.0310 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7435 3.0099 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0465 -3.3132 -0.6801 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8348 -3.9700 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4623 2.6424 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3882 -3.0511 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0096 1.2156 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5739 -3.6749 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8199 -2.7886 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7003 0.8871 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9618 -3.4486 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4875 1.5389 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1831 0.2308 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1716 1.0038 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7430 2.6037 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6414 3.1634 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4809 0.3731 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1820 1.7284 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8027 1.9013 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1299 3.3122 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3117 -0.8145 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0862 2.5465 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7776 1.1373 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1477 0.8435 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7076 -2.0817 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4501 2.9212 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4595 4.0686 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8248 -3.1574 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5789 -4.8914 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1112 -4.2925 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2971 3.3421 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8002 2.8016 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6974 -2.7879 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1320 -2.1136 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2725 -3.8939 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8221 -4.6361 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7305 1.0860 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1937 0.4965 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8901 -3.8427 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1390 -2.5812 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5846 -1.8257 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2407 -4.4011 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6832 -3.6391 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8425 -2.7987 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6097 -0.6122 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 38 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 17 1 0 0 0 0 + 3 53 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 59 1 0 0 0 0 + 5 24 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 25 57 1 0 0 0 0 + 25 58 1 0 0 0 0 +M END +> +5280723 + +> +1.2 + +> +1 +112 +134 +118 +80 +41 +14 +70 +107 +120 +165 +57 +29 +137 +32 +109 +170 +132 +49 +69 +121 +62 +131 +20 +155 +119 +47 +135 +95 +150 +139 +15 +42 +140 +46 +87 +76 +54 +64 +96 +92 +111 +59 +17 +58 +104 +65 +67 +79 +115 +6 +105 +103 +160 +50 +75 +133 +94 +61 +89 +31 +126 +88 +56 +123 +74 +60 +27 +167 +130 +113 +85 +44 +93 +68 +86 +149 +71 +81 +162 +4 +128 +98 +100 +136 +52 +148 +163 +21 +159 +18 +25 +144 +153 +33 +40 +26 +164 +108 +30 +73 +169 +157 +116 +158 +53 +8 +99 +82 +83 +156 +143 +161 +78 +122 +106 +154 +102 +151 +36 +166 +90 +19 +127 +124 +72 +37 +145 +138 +146 +141 +12 +147 +142 +39 +28 +43 +66 +97 +101 +84 +114 +129 +125 +117 +38 +22 +7 +10 +16 +23 +152 +110 +77 +13 +5 +48 +63 +2 +91 +55 +11 +34 +168 +35 +45 +24 +3 +9 +51 + +> +20 +1 -0.68 +11 0.45 +13 -0.29 +15 -0.29 +17 0.42 +2 -0.57 +21 0.06 +24 0.66 +3 -0.68 +35 0.15 +38 0.4 +39 0.15 +4 -0.65 +5 -0.57 +53 0.4 +59 0.5 +6 0.06 +7 0.14 +8 0.28 +9 0.06 + +> +13.8 + +> +13 +1 1 acceptor +1 1 donor +1 2 acceptor +1 25 hydrophobe +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +3 10 12 14 hydrophobe +3 16 19 21 hydrophobe +3 4 5 24 anion +4 18 20 22 23 hydrophobe +5 6 7 8 9 11 rings + +> +25 + +> +4 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +3 + +> +005093D300000001 + +> +21.1285 + +> +66.031 + +> +10688039 33 17683249423227749171 +1100329 8 18050016493291230970 +13402501 40 18194688305144690267 +14251757 17 18335138696326480803 +14931854 50 18341604898402542581 +15250474 111 18129653085503960325 +17138139 8 17916565635774963605 +20028762 73 18129657501157206054 +20764821 26 18196086866523002959 +21054139 6 18273209777581372892 +21304303 94 18337378362941820833 +21857420 4 15590701306215157085 +373842 8 18410569548967927090 +3882209 13 15662796223524317683 +4283 87 17836644120042873363 +463206 1 17834403323877300289 +50150288 127 16986625021078363729 +6433294 58 18411143506542128507 + +> +485.14 +10.24 +6.85 +1.34 +4.03 +5.81 +-0.23 +-3.78 +-3.49 +0.38 +1.33 +2.17 +-0.35 +2.04 + +> +945.15 + +> +292.9 + +> +2 +5 +10 + +$$$$ +5280460 + -OEChem-09031415243D + + 22 23 0 0 0 0 0 0 0999 V2000 + -1.9855 1.0701 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2280 -0.7490 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7029 1.9672 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2303 0.6275 -0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4239 -0.7817 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6674 0.5839 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8958 -1.2246 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9456 -0.3015 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3688 1.5153 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6823 1.0649 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5521 -1.6971 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7976 -1.2288 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0809 0.2127 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9143 -1.0589 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1146 -2.2857 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1562 2.5761 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3666 -2.7614 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6449 -1.9059 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5398 1.4886 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9338 -1.3630 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9625 -0.1835 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4201 -1.8874 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 10 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 16 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 18 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 +M END +> +5280460 + +> +0.4 + +> +2 +1 + +> +19 +1 -0.23 +10 0.08 +11 -0.18 +12 -0.14 +13 0.71 +14 0.28 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.45 +2 -0.36 +3 -0.53 +4 -0.57 +5 0.03 +6 0.08 +7 -0.15 +8 0.08 +9 -0.15 + +> +1 + +> +5 +1 2 acceptor +1 3 donor +1 4 acceptor +6 1 5 6 11 12 13 rings +6 5 6 7 8 9 10 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +005092CC00000002 + +> +52.7942 + +> +25.399 + +> +10465860 71 18268168512509547414 +10608611 8 18337667619850911817 +10967382 1 18409727339733841683 +11132069 177 18411692197066840642 +11471102 20 18410568487677851325 +12032990 46 18411143536490984787 +12932764 1 17458330944926466595 +13221675 6 18408603630276339179 +13296908 3 18336265746762338603 +13380535 21 18265060308516443632 +13571099 22 18343865536668143377 +14115302 16 18114476586434629566 +14325111 11 18337669818979487017 +14911166 2 18409731716363623198 +14993402 34 18337391547810943943 +15196674 1 18410291449750387027 +15219456 202 18339363070970076914 +15536298 74 18342174505323241232 +15775835 57 18337393841566222433 +16945 1 18336256843178881538 +17804303 29 18410859849584829302 +18186145 218 18186794794629405527 +20201158 50 18341895156023227631 +20645477 70 18342736334021290215 +21267235 1 18410582790225194355 +21501502 16 18338794644959824351 +2334 1 18265613375739456962 +23402539 116 18200864080909476431 +23402655 69 18341036464071373949 +23463225 33 18408318882666248842 +23552423 10 18188206623283307314 +23559900 14 18412545401933693686 +2748010 2 18337106890242270422 +5104073 3 18410292553514804571 +528886 8 18410285900362691851 +63268167 104 18340492273717443425 +69090 78 18343012307519375879 +7364860 26 18271526515478699144 +74978 22 18410575119070465507 +8809292 202 18261397762412595139 +93112 12 18411419526773301055 +9709674 26 18266178516116065418 + +> +264.64 +6.15 +1.81 +0.67 +0.39 +0.22 +0.04 +-0.52 +0.95 +-0.43 +-0.02 +-0.23 +-0.08 +0.33 + +> +574.448 + +> +145.2 + +> +2 +5 +10 + +$$$$ +5280445 + -OEChem-09031415243D + + 31 33 0 0 0 0 0 0 0999 V2000 + -0.2476 0.6707 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4428 -1.7292 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1088 -2.9245 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3876 2.9868 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4517 2.1826 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0583 0.1621 -0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3175 -0.5858 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6176 0.6095 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4699 -0.5085 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9345 -0.3294 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5600 -1.8398 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0884 -1.7204 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7139 -0.5884 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3122 1.8125 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5158 0.8539 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7071 1.8143 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4062 0.6165 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7454 -1.3423 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8994 1.0230 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1289 -1.1731 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7059 0.0095 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4747 -2.6391 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7701 2.7469 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9060 1.6535 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4935 0.6166 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3332 -2.2689 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7454 -1.9687 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8582 -2.4983 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3420 2.8036 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4164 2.1272 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4514 -0.6393 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 16 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 14 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 15 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 26 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 27 1 0 0 0 0 +M END +> +5280445 + +> +0.6 + +> +1 +4 +5 +2 +3 +6 + +> +31 +1 -0.16 +10 0.03 +11 0.47 +12 -0.14 +13 0.08 +14 -0.15 +15 -0.15 +16 0.08 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.53 +20 -0.15 +21 0.08 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.45 +29 0.45 +3 -0.57 +30 0.45 +31 0.45 +4 -0.53 +5 -0.53 +6 -0.53 +7 0.09 +8 0.08 +9 0.05 + +> +1 + +> +9 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 donor +1 5 donor +1 6 donor +6 1 7 8 9 11 12 rings +6 10 15 18 19 20 21 rings +6 7 8 13 14 16 17 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +162 + +> +005092BD00000001 + +> +62.9346 + +> +45.705 + +> +10319926 262 18338220631946148362 +10411042 1 17904486551842160651 +10498660 4 18335696096813156637 +10608611 8 18413387661625185128 +10646746 165 18409166601983931430 +11405975 8 18339923710320751066 +11595378 159 17313656071225698436 +12107183 9 17901094227556776866 +12173636 292 18336543829078635781 +12236239 1 17313103068727426734 +12390115 104 18269851834699772553 +12403259 415 18272930548756273160 +12500047 106 18410854352258877006 +12507560 40 18341612650749926244 +12596602 18 16226058820067470680 +13140716 1 17974016347161718235 +13544592 145 18269002998748492134 +14790565 3 17980769238194816601 +15042514 8 18191311683514006523 +15196674 1 18410856542470469902 +15375358 24 18342739611250122414 +15961568 22 18042124435382929948 +17844677 252 18410863187070122744 +18186145 218 18200882772549100160 +200 152 17203330009316151082 +20510252 161 18413672413735737553 +20645477 56 18408606941764507773 +20645477 70 17346045480878436734 +21033648 29 18271515455484303296 +21065198 57 18411136957128497514 +21236236 1 18412545410259708743 +21267235 1 18336837479813279235 +21279426 13 18268433421533848014 +21421861 104 17605544454481744546 +23227448 37 18340766034874809709 +23402539 116 18411694387500220214 +23402655 69 18202281360298908980 +23557571 272 18341339963086334372 +23559900 14 18199467671631752798 +245318 6 16449267575173549788 +283562 15 18409728470297067627 +3004659 81 18262525776461660358 +335352 9 18266458698850835406 +350125 39 18409736175209888081 +3545911 37 18413110563204298804 +4028521 119 18341048532212037453 +4214541 1 18410856551292578020 +474 4 16879078636249294636 +495365 180 17632282476792585922 +5104073 3 18408886204790909266 +633830 44 18198897024848699269 +69090 78 18343018904135721727 +77779 3 18412263926155006356 +9709674 26 18342182167424000502 + +> +396.95 +11.3 +2.56 +0.69 +7.23 +0.13 +0 +3.79 +-0.35 +-2.36 +0.14 +0.24 +0.02 +1.15 + +> +890.446 + +> +208.7 + +> +2 +5 +10 + +$$$$ +5280443 + -OEChem-09031415243D + + 30 32 0 0 0 0 0 0 0999 V2000 + -0.0681 0.7800 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1237 -1.8702 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7265 -2.9343 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3310 2.8645 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2534 0.6490 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0651 -0.6003 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4328 0.6394 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7138 -0.3621 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1664 -0.0973 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2389 -1.8145 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2238 -1.6099 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4593 -0.6835 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1933 1.8062 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5862 1.7275 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2176 0.4853 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0430 -1.0335 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6702 1.0909 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4151 -0.7831 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0423 1.3414 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9148 0.4043 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8368 -2.5001 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7039 2.7750 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3033 0.4227 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6918 -1.9600 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0141 1.8350 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0842 -1.5187 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4259 2.2675 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4973 -2.6081 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2737 2.6256 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7054 -0.1037 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 14 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 13 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 16 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 26 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 27 1 0 0 0 0 +M END +> +5280443 + +> +0.6 + +> +1 + +> +30 +1 -0.16 +10 0.47 +11 -0.14 +12 0.08 +13 -0.15 +14 0.08 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 0.08 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.45 +29 0.45 +3 -0.57 +30 0.45 +4 -0.53 +5 -0.53 +6 0.09 +7 0.08 +8 0.05 +9 0.03 + +> +1 + +> +8 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 donor +1 5 donor +6 1 6 7 8 10 11 rings +6 6 7 12 13 14 15 rings +6 9 16 17 18 19 20 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +57 + +> +005092BB00000001 + +> +60.7436 + +> +40.625 + +> +10014705 185 18335983090743610973 +10319926 262 18339344337187947850 +10411042 1 17833271196427205891 +10493431 412 18339369544277550625 +10498660 4 18336260146151624709 +10608611 8 18342173405853837512 +10646746 165 18410292501880224548 +11315181 36 17967532415338923724 +12107183 9 17973996255225508682 +12173636 292 18409726227717107541 +12236239 1 17458341966376888130 +12390115 104 18270696268119625369 +12403259 415 18202279234227041088 +12500047 106 18411979165633848254 +13073987 5 18334573538601782738 +13140716 1 17974859676764465403 +13544592 145 18269848531875060550 +14508225 48 18124582335750861655 +14790565 3 17908712730609502257 +15042514 8 18192436496683379403 +15196674 1 18411138009184468990 +15375358 24 18272089392275024390 +17844677 252 18338524131077601056 +18186145 218 18201727210401115800 +200 152 17060622204808618226 +20510252 161 18342459253144016673 +20645477 56 18410013234284757832 +20645477 70 17203058396143606462 +21033648 29 18271516554985427096 +21065198 57 18411699920035301594 +21236236 1 18412826893710328947 +21267235 1 18337116777299593123 +21279426 13 18269277859449011198 +21421861 104 17750502976618702298 +23402539 116 18412538829647092654 +23402655 69 18131067100338114972 +23557571 272 18342746247148492668 +23559900 14 18271807861775124550 +245318 6 16448986100328701468 +283562 15 18410291424461079675 +2916195 48 18342730849902058064 +3004659 81 18335425613612532158 +335352 9 18267022748231475478 +350125 39 18410298038462750009 +3545911 37 18342460348455732712 +4028521 119 18341892965631935697 +4214541 1 18411419514231212472 +474 4 16879077545412114420 +495365 180 17346021334593014002 +5104073 3 18410011005465809410 +542803 24 17530686524359763644 +559249 180 18337386046670377618 +633830 44 18199743644401676445 +69090 78 18272086119177836790 +77779 3 18412263930592437412 +9709674 26 18342463655380539086 + +> +382.24 +10.96 +2.41 +0.66 +9.09 +0.24 +0 +-3.75 +0.48 +-2.84 +-0.06 +0.21 +-0.01 +0.71 + +> +856.39 + +> +201.3 + +> +2 +5 +10 + +$$$$ +5280442 + -OEChem-09031415243D + + 33 35 0 0 0 0 0 0 0999 V2000 + -0.3490 0.7096 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5434 -1.7060 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2084 -2.9011 0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4908 3.0263 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9553 0.2239 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4185 -0.5549 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7192 0.6458 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3692 -0.4726 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8339 -0.2899 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6601 -1.8118 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1885 -1.6894 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8150 -0.5600 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4145 1.8517 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8095 1.8510 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5080 0.6478 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6498 -1.2836 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4102 0.8775 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0334 -1.1110 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7939 1.0501 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6054 0.0559 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4739 1.4407 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3751 -2.6108 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8728 2.7902 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5954 0.6460 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2417 -2.1968 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8015 1.6643 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6606 -1.8866 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1721 1.9791 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9583 -2.4768 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4451 2.8407 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2666 1.5293 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1218 2.3109 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5624 1.4055 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 14 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 13 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 16 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 28 1 0 0 0 0 + 21 31 1 0 0 0 0 + 21 32 1 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +5280442 + +> +0.6 + +> +1 +2 +3 + +> +30 +1 -0.16 +10 0.47 +11 -0.14 +12 0.08 +13 -0.15 +14 0.08 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 0.08 +21 0.28 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.45 +3 -0.57 +30 0.45 +4 -0.53 +5 -0.36 +6 0.09 +7 0.08 +8 0.05 +9 0.03 + +> +2 + +> +8 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 donor +1 5 acceptor +6 1 6 7 8 10 11 rings +6 6 7 12 13 14 15 rings +6 9 16 17 18 19 20 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +12 + +> +005092BA00000001 + +> +73.076 + +> +40.625 + +> +10014705 185 18410012113245604533 +10319926 262 18339063948769508186 +10411042 1 17905327686837873835 +10493431 412 18266747892205750961 +10608611 8 18341611542363520808 +11315181 36 17894911871184050652 +11595378 159 17458613485371993544 +12107183 9 17973714780222424266 +12173636 292 18337106766210471725 +12236239 1 17458340862464837058 +12390115 104 18270695160076078769 +12403259 415 18341058423358092492 +13073987 5 18334011683743709114 +13140716 1 18046636882621168155 +13402501 40 18342454846370894816 +13544592 145 18269567043876395422 +14508225 48 18124582335793085639 +14790565 3 17765159371574424025 +15042514 8 18192155013238046963 +15196674 1 18411138000552349382 +15375358 24 18343585122880852822 +16079462 125 17917982911249113712 +17844677 252 18337961176818669416 +200 152 17203892967806746514 +20510252 161 18342178860641469907 +20645477 56 18410012139009925665 +20645477 70 17274551932084437142 +21033648 29 17988912397350219136 +21065198 57 18411418436373762754 +21236236 1 18412825794103723159 +21267235 1 18337117868263464819 +21279426 13 18269277859338260870 +21421861 104 17678165002762727890 +23402539 116 18411694396121738324 +23402655 69 18131348575256738404 +23557571 272 18342463663959423836 +23559900 14 18270956946706381360 +245318 6 16665444729701080572 +283562 15 18410291411644723587 +2916195 48 18412821404668512224 +3004659 81 18335987463975197830 +335352 9 18194402195613346318 +34797466 226 17916319384484553836 +34934 24 18410570674206718414 +350125 39 18339083799301429369 +3545911 37 18342460352740066072 +4073 2 18114186380612475458 +4214541 1 18410856559856190824 +441001 317 18410011035303648368 +474 4 16879079735739829924 +495365 180 17417514866170338066 +5104073 3 18335141938530969610 +5283173 99 18412544288867420176 +542803 24 17458347455265932308 +6327066 14 18116706319176437773 +633830 44 18127123079056699621 +77779 3 18411702067117945030 +9709674 26 18342182167249985662 +9981440 41 18333454226879685291 + +> +402.82 +12.59 +2.47 +0.67 +12.37 +0.06 +-0.01 +5.26 +0.1 +-2.88 +0.01 +0.21 +-0.01 +0.93 + +> +895.378 + +> +214.4 + +> +2 +5 +10 + +$$$$ +5280374 + -OEChem-09031415243D + + 47 48 0 0 0 0 0 0 0999 V2000 + 1.8527 -2.5685 -0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0142 2.7425 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7211 -0.5942 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4477 -1.4514 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7699 0.7434 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6509 -1.9396 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7471 -1.7665 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0689 -0.5929 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8790 -1.3474 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4121 -1.5888 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1131 0.7906 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9709 1.5211 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7293 -0.8562 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3206 1.5846 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4390 -1.8483 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1639 -1.2762 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2521 1.4968 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1518 0.5268 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2968 -0.5708 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3409 0.8143 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4239 1.6101 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7528 2.9264 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3683 1.6441 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9365 -1.0500 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1178 -2.4537 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1353 -2.9225 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0486 -1.9561 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9643 -1.5886 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4361 -0.9460 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3082 -1.0570 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2400 1.0323 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0232 2.0230 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5964 2.3985 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8771 -0.8812 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2448 -2.5902 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7790 -2.1640 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1541 -2.3566 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3114 2.5777 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4481 0.6442 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1446 -1.1022 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2231 1.3635 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0649 2.8656 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5018 3.6903 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1757 3.2580 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8270 1.9226 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8659 0.6931 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1522 2.3889 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 12 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 16 2 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 +M END +> +5280374 + +> +0.8 + +> +4 +23 +27 +80 +123 +84 +142 +77 +124 +101 +122 +121 +10 +148 +82 +75 +90 +7 +70 +74 +136 +98 +169 +57 +88 +115 +11 +127 +56 +107 +151 +42 +118 +140 +79 +49 +152 +41 +67 +61 +163 +106 +147 +160 +93 +87 +144 +1 +159 +71 +54 +16 +155 +153 +102 +120 +175 +22 +5 +166 +96 +108 +43 +92 +91 +112 +99 +146 +165 +13 +138 +149 +113 +62 +114 +157 +173 +29 +19 +15 +20 +46 +69 +63 +50 +26 +68 +78 +30 +150 +33 +128 +3 +36 +39 +139 +170 +129 +21 +85 +172 +8 +111 +168 +2 +6 +58 +31 +59 +52 +131 +25 +174 +137 +48 +164 +126 +38 +162 +72 +28 +97 +130 +53 +40 +86 +158 +143 +145 +109 +154 +167 +134 +100 +117 +133 +44 +141 +17 +119 +125 +156 +105 +34 +51 +47 +171 +32 +12 +94 +132 +110 +60 +135 +161 +37 +55 +35 +104 +9 +73 +83 +76 +95 +14 +24 +116 +89 +81 +45 +18 +103 +65 +66 +64 + +> +29 +1 -0.57 +10 -0.29 +11 0.09 +12 0.47 +13 0.14 +14 0.14 +15 0.14 +16 -0.15 +17 -0.15 +18 -0.29 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.28 +22 0.14 +23 0.14 +28 0.15 +3 -0.12 +37 0.15 +38 0.15 +39 0.15 +4 0.28 +40 0.15 +41 0.15 +5 -0.12 +6 0.14 +7 -0.28 +8 0.09 +9 0.47 + +> +5 + +> +7 +1 1 acceptor +1 15 hydrophobe +1 2 acceptor +3 21 22 23 hydrophobe +4 6 7 13 18 hydrophobe +6 3 5 8 9 11 12 rings +6 8 11 16 17 19 20 rings + +> +23 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0050927600000004 + +> +45.7086 + +> +35.561 + +> +10554248 39 14045749262023133080 +10928967 22 12324533103077683265 +11370993 70 18268996397573616425 +11552529 35 17827361290919897802 +12107183 9 18194960738645673938 +12422481 6 18337384942541639418 +12467345 10 18409168805091229817 +12596602 18 17822010968891527753 +12633257 1 18187079542228718812 +12670546 177 9943536201576565490 +12892183 10 18336831990929497155 +12969540 114 15339117948558349618 +13103583 49 17894914026941181139 +13583140 156 16558739139741608574 +14178342 30 18262528107737650691 +14251758 9 18130511847013606590 +14251764 30 8501784018325893733 +14251764 38 18411707552224374401 +14466204 15 18343299288470216880 +14790565 3 17974016338625044596 +15188451 53 16951417684068931723 +15209294 21 18272088313795186183 +15238133 3 18114192903728476222 +15256400 18 18339367370390712621 +15475509 8 18269858522454300988 +1601671 61 18410583877004544166 +1813 80 16732706047352978478 +20715895 44 18124601882136891905 +20739085 24 17968101970815163220 +21033648 29 17917417744449106562 +22749437 52 18270413685299763193 +23559900 14 17488764306171519014 +238078 22 10881395439788888223 +2838139 119 14836406943415778354 +3117164 225 18408321064588756762 +5104073 3 18335406985827277272 +6328613 192 18335713740923735972 +8217 86 9655278355357652545 +9981440 41 18411424973762705595 + +> +461.59 +12.29 +2.98 +1.38 +0.52 +0.75 +0.1 +2.89 +-5.52 +2.1 +0.16 +0.74 +0 +-0.54 + +> +966.129 + +> +261.2 + +> +2 +5 +10 + +$$$$ +5280343 + -OEChem-09031415243D + + 32 34 0 0 0 0 0 0 0999 V2000 + -0.3256 -0.8658 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7320 2.6650 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4111 1.7247 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0405 2.8247 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5541 -3.0185 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7260 -0.5543 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9621 -0.7455 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3363 0.4858 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6894 -0.7456 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4417 0.2883 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8880 0.0180 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0582 1.5360 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5283 1.7149 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7304 0.5474 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4335 -1.9257 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8256 -1.8685 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6365 -0.1435 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4724 -0.6343 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5093 -0.0766 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0054 -0.3998 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8783 -0.3325 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6263 -0.4943 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9319 -2.8883 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1602 -0.0715 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5576 -0.5880 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9395 0.0465 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3560 -0.4053 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6675 2.4118 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7963 2.4741 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4988 -2.7937 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6637 -0.3751 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2712 -1.1700 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 16 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 17 2 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 20 1 0 0 0 0 + 17 24 1 0 0 0 0 + 18 25 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 26 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 27 1 0 0 0 0 +M END +> +5280343 + +> +0.6 + +> +2 +3 +4 +1 + +> +32 +1 -0.16 +10 0.05 +11 0.03 +12 0.09 +13 0.47 +14 0.08 +15 -0.15 +16 0.08 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 0.08 +21 -0.15 +22 0.08 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.45 +29 0.45 +3 -0.53 +30 0.45 +31 0.45 +32 0.45 +4 -0.57 +5 -0.53 +6 -0.53 +7 -0.53 +8 0.09 +9 0.08 + +> +1 + +> +10 +1 1 acceptor +1 2 donor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +1 7 donor +6 1 8 9 10 12 13 rings +6 11 17 19 20 21 22 rings +6 8 9 14 15 16 18 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +435 + +> +0050925700000002 + +> +67.9013 + +> +50.781 + +> +10062212 137 18187366532376097179 +10319926 262 18198887155530876618 +10411042 1 18267306624464364199 +10616163 171 18411422791027885687 +11045977 3 17988636389587437640 +11046707 91 18409731781088721831 +11132069 177 18342179934140791333 +11370993 144 16773248296511877579 +11552529 35 14260485002790182821 +12107183 9 17540809500193799274 +12236239 1 17821733810620706086 +12363563 72 18339368581624426103 +12553582 1 18408889555155666595 +13140716 1 18340771541661452937 +13288520 33 18411422821308590263 +13675066 3 17775002409702089546 +14386348 63 17846783983788497886 +15042514 8 18410580587265310395 +15099037 37 18343299271068437565 +15196674 1 18411421755945834109 +16752209 62 18334289868595986291 +16945 1 18411422778686062261 +17349148 13 17748826302436736570 +17804303 29 18413671322582201833 +1813 80 17458069226905034038 +18186145 218 12612750207294412564 +18222031 100 18270959167125326031 +18681886 176 18336270124256880678 +19141452 34 17775287205258622471 +200 152 16660645137605500828 +20028762 73 17986393510885979071 +21033648 29 17131540674461138658 +21065201 7 18342460283973285510 +21267235 1 18337399322303363739 +21728266 224 18261944198090091298 +2297311 6 18342468031962295414 +23366157 5 17970912403723827780 +23402539 116 18410573976646049422 +23557571 272 18129948871279935700 +23559900 14 18200040530026961414 +25147074 1 18264788703960466501 +2838139 119 14691740792871930569 +3004659 81 18186521037688015310 +312423 11 18190191263647082733 +335352 9 18410856577895734581 +474 4 17096946861146042884 +5104073 3 18340771541286848633 +573450 72 18260825981905919954 +59755656 215 18268151959405414926 +602551 16 18413105061377832954 +67856867 119 18188777270541336308 +7495541 125 18131914871464346032 +77492 1 17676776383674054532 +7970288 3 18338799051639604983 +9709674 26 18121220046008890539 + +> +411.66 +10.99 +2.34 +1.06 +6.01 +0.56 +0.11 +-4.89 +0.67 +-3.56 +0.02 +1.76 +-0.17 +-0.17 + +> +923.873 + +> +216 + +> +2 +5 +10 + +$$$$ +5053503 + -OEChem-09031415243D + + 17 16 0 1 0 0 0 0 0999 V2000 + -1.6186 0.2965 0.0422 P 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6332 0.2703 0.0319 P 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0209 -1.1590 1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6716 0.5807 -1.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4842 0.8762 -1.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7140 -0.6781 0.4102 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.5836 1.4064 1.0278 O 0 5 0 0 0 0 0 0 0 0 0 0 + -1.4359 1.6076 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7436 -0.7555 0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0004 -0.6372 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0259 -1.8079 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9370 -2.4030 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8178 -2.4837 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0236 -1.4552 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7725 -1.7094 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4407 1.0693 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2126 1.4284 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 8 2 0 0 0 0 + 1 10 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 2 0 0 0 0 + 2 10 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 +M CHG 2 6 -1 7 -1 +M END +> +5053503 + +> +0.4 + +> +1 + +> +13 +1 1.17 +10 0.28 +15 0.4 +16 0.5 +17 0.5 +2 1.17 +3 -0.68 +4 -0.77 +5 -0.77 +6 -0.95 +7 -0.95 +8 -0.95 +9 -0.95 + +> +2 + +> +10 +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +4 1 4 6 8 anion +4 2 5 7 9 anion + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +004D1C3F00000001 + +> +-23.1445 + +> +50.828 + +> +12423570 1 15975260484091061294 +15775835 57 18409452496207897392 +16945 1 18201708544668620950 +21040471 1 18340773735877739118 +21922407 69 16082490183807164976 +23235685 24 18335145279904722837 +24536 1 18053371116167723403 +5084963 1 18186522107008024311 + +> +192.99 +3.1 +1.6 +1.3 +0.04 +0.09 +0.27 +-0.28 +-0.02 +0.03 +-0.11 +-0.05 +-0.06 +0.04 + +> +340.595 + +> +126.2 + +> +2 +5 +10 + +$$$$ +4739621 + -OEChem-09031415243D + + 32 33 0 0 0 0 0 0 0999 V2000 + -0.6259 2.0962 0.0764 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4215 3.1579 -0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4158 2.3371 1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7214 1.7301 -0.7186 N 0 5 0 0 0 0 0 0 0 0 0 0 + 1.6287 0.4148 0.9148 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2317 0.1591 -1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0979 -2.7261 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6462 0.6807 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5581 -0.2879 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5483 0.5177 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2746 -1.5822 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3723 -1.4193 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3625 -0.6137 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5660 0.7235 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4763 -0.5932 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0608 -0.8410 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2255 -1.2640 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5845 -0.9820 2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8285 -1.5079 -2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8709 -0.1847 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6279 1.2537 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2954 -2.1663 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0601 -0.7304 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8982 -2.0710 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2867 -2.0266 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6125 -0.8537 2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9328 -0.3622 3.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9044 -1.3992 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5790 -2.5727 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5940 -1.0646 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0343 -3.4292 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7516 -2.8447 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 14 2 0 0 0 0 + 6 16 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 19 1 0 0 0 0 + 17 24 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 19 28 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 +M CHG 1 4 -1 +M END +> +4739621 + +> +0.6 + +> +2 +4 +8 +6 +5 +7 +1 +3 + +> +26 +1 0.85 +10 -0.15 +11 0.1 +12 -0.15 +13 -0.15 +14 0.37 +15 0.17 +16 0.17 +17 -0.15 +18 0.14 +19 0.14 +2 -0.65 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +3 -0.65 +31 0.4 +32 0.4 +4 -0.29 +5 -0.62 +6 -0.62 +7 -0.9 +8 -0.01 +9 -0.15 + +> +3 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 acceptor +1 7 cation +1 7 donor +6 5 6 14 15 16 17 rings +6 8 9 10 11 12 13 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0048522500000002 + +> +57.2508 + +> +40.623 + +> +10618630 7 18343024397424935679 +11471102 22 16486111917640161488 +11582403 64 15607841717313595336 +121448 382 17024054686158108802 +12173636 292 9007060158484057729 +12202030 40 17774724143466797742 +12363563 72 18411693318275156151 +12553582 1 18334020479704557075 +12633257 1 14620804803104116039 +12788726 201 18261679151680013049 +16752209 62 18190737527600116769 +16945 1 18263354798720917417 +1798214 55 8862952675216027887 +18981168 100 11602833354102289468 +20291156 8 18339932596687460999 +20361792 2 18342460386899396477 +20600515 1 18267000817696283089 +20645477 70 17977663435884399623 +21452121 199 18190727812189005377 +21486144 27 12901839250498346108 +21731516 1 18409738369283749913 +23419403 2 17617320356252317312 +23557571 272 18129930196371612952 +23559900 14 18340191995885749952 +3082319 5 16732979829795413079 +31174 14 16630517445241515530 +484985 159 16265214405060565982 +5262128 65 18336284395652509590 +81228 2 18128815253121962977 + +> +363.2 +6.82 +2.65 +1.89 +0.17 +1.18 +0.47 +-5.48 +-1.98 +-2.18 +-0.01 +2.06 +-0.55 +0.23 + +> +763.342 + +> +206.5 + +> +2 +5 +10 + +$$$$ +4369270 + -OEChem-09031415243D + + 61 65 0 1 0 0 0 0 0999 V2000 + -0.5692 -3.1359 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5663 2.0572 1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0746 1.7315 -0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7228 1.1208 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3128 -1.7302 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1369 -1.4684 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4350 0.0464 -0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4197 -0.9169 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9195 0.3426 -0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9177 -0.3634 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3826 0.7430 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8265 -0.1153 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0203 0.0234 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1953 -2.1706 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5209 -1.3807 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6291 -1.8668 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9299 -0.8137 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2271 1.8691 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5103 -1.8456 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9605 0.2904 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1827 -0.1693 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2597 2.5113 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2138 1.7957 1.3862 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3902 0.5639 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6767 1.4499 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4848 0.3439 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5675 1.0878 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2064 -1.9492 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3109 0.4962 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9301 -0.2646 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8122 1.0957 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0461 1.6565 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5674 0.5186 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5068 -0.8228 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3634 0.8912 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0549 -3.2570 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0693 -1.8937 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1793 -0.6077 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4088 -2.2436 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3179 -2.3238 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8356 -2.3593 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6568 -1.6344 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0590 -0.2177 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5092 2.4122 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2074 2.0322 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0332 -2.4153 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2640 -1.2911 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0698 -2.5649 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0212 0.1150 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7543 -0.1904 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2479 -0.0953 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8913 -1.2133 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6474 0.4202 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5611 3.5600 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2505 2.5154 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0859 2.2010 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0340 -3.6201 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1172 2.3885 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5382 0.9767 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6097 -0.2488 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6933 3.0211 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 57 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 61 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 27 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 23 56 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 2 0 0 0 0 + 25 58 1 0 0 0 0 + 25 59 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 60 1 0 0 0 0 +M END +> +4369270 + +> +0.8 + +> +1 +2 +5 +3 +4 + +> +14 +1 -0.68 +13 0.14 +2 -0.68 +23 0.28 +24 -0.28 +25 0.42 +26 -0.14 +27 0.71 +3 -0.43 +4 -0.57 +5 0.28 +57 0.4 +60 0.15 +61 0.4 + +> +3.6 + +> +10 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 4 acceptor +5 3 24 25 26 27 rings +5 5 8 13 15 17 rings +6 5 6 7 8 11 12 rings +6 6 7 9 10 14 16 rings +6 9 10 18 20 22 23 rings + +> +27 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0042AB7600000001 + +> +93.9402 + +> +51.012 + +> +10498660 4 15338834330630295976 +10692045 39 18263633001164670970 +11089746 13 18343863294774238974 +11578080 2 18270401710566581466 +11640471 11 18060701719035454146 +11796584 16 12180140743729591793 +11961588 58 16916776422666722569 +12166972 35 17488464070603676490 +12403259 415 18341063989699128659 +12422481 6 17749655303743604476 +12553582 1 17531245084672018732 +12633257 1 16225765250430784072 +12670546 177 12607409905241335816 +13140716 1 17895195545305654674 +13224815 77 17604992688253766278 +13533116 47 18336268925001220971 +13544653 18 10881405339756843309 +13583140 156 18339369651039615283 +13675066 3 18186520986264198735 +13692114 37 18113904896803633747 +13965767 371 18114730629803230456 +14178342 30 18043532930957001978 +14251764 30 8430313545895297209 +14955137 171 17974843969795290058 +15183329 4 10735880543936712267 +15238133 3 17967819353477475652 +15664445 248 13110665169151893226 +17349148 13 17022908964798048679 +17492 54 15554448526124153176 +1813 80 8286196137352555915 +18222031 100 8646766681961858153 +192875 21 17060063609756908560 +193927 3 8935000395271568973 +20157964 124 18343863290864529725 +20715895 44 18130785599481051857 +20775438 99 9798820637366749368 +21033648 29 18336558195269727392 +21421861 104 15357699712643239508 +21452121 103 18334571304764822160 +21475661 188 18041273262589085821 +21756936 100 17765710609837798596 +21792934 111 17822583690930314337 +22122407 14 18128830642591217257 +22149856 69 18117585997719693065 +23227448 37 18271240625058921095 +23559900 14 17823147743297393218 +2838139 119 17561358495943288240 +3004659 81 11815897833871433756 +3472631 163 18060135461767310853 +34797466 226 17703794704541780541 +350125 39 18188211979561193508 +4340502 62 18259991457497793859 +465052 167 12324252645991909865 +474 4 18272367585754114250 +495365 180 18411703171003908210 +5104073 3 18335416885147087539 +513532 50 18201727228166534862 +58807428 26 17603859014060615898 +633830 44 17631465496460771635 +7808743 9 18044670929850092900 +7970288 3 8358272448747865960 +8509985 295 17095249120196839629 +960060 61 14117517636176490785 + +> +532.17 +11.28 +2.57 +1.72 +9.56 +0.45 +-0.25 +-8.08 +2.81 +-1.31 +0.3 +-0.73 +-0.06 +0.59 + +> +1150.255 + +> +291.3 + +> +2 +5 +10 + +$$$$ +3941250 + -OEChem-09031415243D + + 50 51 0 0 0 0 0 0 0999 V2000 + 0.9102 1.6362 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5519 1.3372 -1.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5475 -4.4362 -0.8266 O 0 5 0 0 0 0 0 0 0 0 0 0 + -3.2387 -3.4664 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7890 2.5279 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3983 -3.5979 0.0951 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.2705 -0.2711 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5250 -0.9426 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7773 0.1089 1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7116 -0.1422 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2309 0.5358 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0291 -1.1539 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9511 0.9841 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0812 -1.0254 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8413 -2.0919 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5014 2.8496 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0547 -1.8349 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2945 -2.9015 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6597 3.4456 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2426 -2.7729 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5169 2.5720 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6914 2.8424 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6569 1.5678 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2915 4.2294 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6129 -1.9760 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5416 -0.9833 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2058 0.9070 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7526 -0.7633 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5726 -0.7924 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0297 0.6121 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2978 1.6245 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8421 0.2573 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1922 -0.2977 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5537 -2.2050 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3411 3.5551 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2477 2.6555 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7736 -1.7049 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4095 -3.6191 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2993 3.6161 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9131 4.4233 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8442 2.2683 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8766 3.5695 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1327 2.7970 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4785 2.0901 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0281 1.4500 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5089 1.8888 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3303 0.5794 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9802 4.3115 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8879 4.4520 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5449 5.0253 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 6 1 0 0 0 0 + 4 6 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 +M CHG 2 3 -1 6 1 +M END +> +3941250 + +> +1 + +> +1 +13 +36 +49 +56 +57 +5 +12 +61 +20 +17 +63 +22 +30 +15 +66 +51 +7 +34 +55 +47 +6 +26 +27 +58 +8 +33 +25 +41 +37 +42 +43 +4 +40 +64 +14 +23 +53 +39 +16 +24 +11 +60 +9 +3 +29 +31 +32 +54 +21 +67 +2 +19 +18 +62 +44 +48 +50 +65 +35 +59 +52 +38 +10 +46 +45 +28 + +> +22 +1 -0.43 +12 -0.14 +13 0.66 +14 -0.15 +15 -0.15 +16 0.28 +17 -0.15 +18 -0.15 +19 0.27 +2 -0.57 +20 0.13 +21 0.27 +22 0.27 +3 -0.52 +33 0.15 +34 0.15 +37 0.15 +38 0.15 +4 -0.52 +5 -0.81 +6 0.91 +7 0.2 + +> +10 + +> +7 +1 2 acceptor +1 3 acceptor +1 3 anion +1 4 acceptor +1 5 cation +5 7 8 9 10 11 rings +6 12 14 15 17 18 20 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +003C238200000001 + +> +61.4066 + +> +35.602 + +> +10064457 181 18268716013138966264 +10074138 170 18048558665632002602 +108634 29 18411973667769995190 +114674 6 17327751591413621609 +11578080 2 17915732287713207432 +12293681 25 17702400463716036222 +12293681 4 18339626941097790583 +12788726 201 18189895507972983738 +13032168 30 18128800989598856605 +13140716 1 18194402414577160747 +13533116 47 17189254899351539153 +138480 1 16609137106484262377 +14863182 85 17903937555656735260 +14866123 147 17975115566816803010 +17138139 8 17910914116449898165 +17980427 23 16619535802455517522 +19591789 44 17833265316579333382 +20028762 73 17838037222560698591 +20775438 99 16542938290647960103 +21041028 32 18119804965938203398 +21344244 78 17835507598539834586 +23419403 2 17414978429767054536 +56638632 10 16470907144585954480 +6287921 2 17691691086784598529 +6442390 28 18196656185738974520 +7164475 11 18336549442680259454 +7471813 234 17976530930080238398 +81228 2 18262779853319243576 + +> +460.47 +6.89 +5.92 +1.4 +4.81 +9.57 +0.06 +-7.59 +0.74 +1 +0.07 +0.18 +-0.25 +0.16 + +> +955.065 + +> +265.6 + +> +2 +5 +10 + +$$$$ +3831656 + -OEChem-09031415243D + + 34 34 0 1 0 0 0 0 0999 V2000 + -1.7207 -0.6948 -1.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4765 -1.7381 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9937 -1.9262 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7301 0.6780 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0849 0.4117 0.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7223 0.4513 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7188 0.5885 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2583 0.6087 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6718 1.6625 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5130 -0.8421 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4391 -0.5849 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3503 1.8208 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7861 -0.5660 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6974 1.8398 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4153 0.6463 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7597 -2.9328 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0289 0.5771 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9381 1.4980 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8692 -0.2381 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8655 2.5977 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4206 1.5784 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7022 1.7669 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7687 0.4007 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2684 1.2614 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1028 -1.4944 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1983 2.7561 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1814 2.7880 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5977 -1.5417 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4159 -2.9431 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4613 -3.7663 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9450 -3.1077 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1153 0.6085 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5915 1.4178 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6590 -0.3696 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 15 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 +M END +> +3831656 + +> +0.6 + +> +1 +36 +37 +49 +29 +30 +51 +33 +60 +41 +22 +63 +25 +28 +54 +62 +53 +34 +35 +15 +6 +42 +52 +56 +23 +9 +55 +12 +4 +48 +18 +38 +44 +24 +21 +27 +26 +64 +16 +58 +50 +2 +31 +19 +43 +32 +57 +17 +59 +20 +61 +10 +45 +13 +39 +3 +47 +40 +5 +11 +14 +7 +46 +8 + +> +22 +1 -0.65 +10 0.66 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.08 +16 0.28 +17 0.28 +2 -0.36 +23 0.36 +24 0.36 +25 0.15 +26 0.15 +27 0.15 +28 0.5 +3 -0.57 +4 -0.36 +5 -0.99 +6 0.33 +7 0.14 +8 -0.14 + +> +5 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +3 1 3 10 anion +6 8 11 12 13 14 15 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +003A776800000001 + +> +58.8965 + +> +40.662 + +> +10062212 137 18262508213506307250 +10922523 26 18115580427247027789 +11031198 65 18259992565029734552 +11578080 2 17771028680248796888 +12202030 40 14836114502770063711 +12553582 1 18272366447408660041 +12616999 72 18259990366101275266 +12670546 177 18268445692456074404 +12932764 1 18342171172201987249 +14178342 30 18270661160792755995 +15279307 12 18343585148524094883 +15375462 189 18342458136178239075 +15775835 57 18410578387698787901 +16752209 62 17274259418746265809 +16945 1 18411691089002565377 +18186145 218 18340204189044851464 +18522851 12 18343021081868588063 +18619055 16 18267857290114564561 +19786989 88 17240770596508150798 +20645476 183 18343584044991670247 +20645477 70 18263922151163412947 +21634736 98 18129664248039332652 +22802520 49 17751069215678353645 +23114952 82 17677900015706276870 +232386 152 17631152131141177522 +23402539 116 17168135754597391292 +23532345 88 18042683906063843078 +23598291 2 18199193879844755891 +25 1 18260550021709370040 +2748010 2 16036055845187877944 +2871803 45 18196643210748294391 +34934 24 18271522022441734880 +58051976 100 18342175596514044229 +74978 22 17917984005991117617 +90525 40 17988364771861214781 + +> +321.39 +6.41 +2.3 +1.27 +0.01 +1.33 +0.43 +-0.35 +1.94 +0.82 +-0.2 +-0.04 +-0.05 +-0.71 + +> +661.842 + +> +185.8 + +> +2 +5 +10 + +$$$$ +3397945 + -OEChem-09031415243D + + 26 28 0 0 0 0 0 0 0999 V2000 + -3.1966 1.0143 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9585 -1.3836 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0016 -0.3947 -0.0526 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.7176 1.7167 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4708 0.8857 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9104 1.0505 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5936 -0.5207 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9385 -1.1027 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8004 1.4689 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5211 -1.3589 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8924 0.6246 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7565 -0.7468 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3584 -0.9910 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8652 -0.2624 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5675 2.7105 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9201 1.8533 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8191 1.0722 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8428 1.5471 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0534 -2.1795 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9278 2.5454 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4278 -2.4388 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8618 -0.8259 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2855 -2.0630 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8974 -0.4934 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4625 -0.3061 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5379 -0.3437 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 +M CHG 1 3 1 +M END +> +3397945 + +> +0.4 + +> +1 + +> +17 +1 -0.36 +10 -0.15 +11 0.08 +12 0.08 +13 0.35 +14 0.56 +19 0.06 +2 -0.36 +20 0.15 +21 0.15 +3 -0.09 +4 0.14 +5 -0.14 +6 0.35 +7 0.09 +8 0.25 +9 -0.15 + +> +1 + +> +5 +1 1 acceptor +1 2 acceptor +5 1 2 11 12 14 rings +6 3 4 5 6 7 8 rings +6 5 7 9 10 11 12 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0033D93900000001 + +> +35.9494 + +> +25.555 + +> +10062212 137 18411693266598482931 +10130415 120 18409164403018672362 +10465860 71 18269576991199585380 +10608611 8 18410288142320081709 +10967382 1 18410575114733170234 +11132069 177 18412820270438151042 +11471102 20 18410288133608412237 +11543360 7 15864363483552459830 +11769659 78 18412259566573335854 +12032990 46 18409735087997385395 +13221675 6 18410292501643023074 +13288520 33 18341334388598858566 +13690532 89 18409448055570364010 +14115302 16 17967825958820516366 +14144814 61 18411700993165176513 +14325111 11 18410293639835788717 +14911166 2 18338228280786906381 +15196674 1 18410575110438176932 +15219456 202 18339920514733428160 +15442244 35 18339080376438951560 +15536298 74 18342737451097791768 +15775835 57 18408328799598133244 +16945 1 18339362967853958001 +17802600 8 18409441483916953812 +17804303 29 18412829070905313668 +17844478 74 18040159526219269453 +18186145 218 17821722849220744287 +18522853 276 18342173358566934360 +19422 9 18410579508511061845 +200 152 18060410322805388327 +20201158 50 18412827958292701110 +20645476 183 17897182405566161702 +20645477 70 18411980277793319695 +21267235 1 18410583880803989651 +21501502 16 18411140280889787813 +21501925 9 18411128152392579034 +221490 88 18263651829953038898 +2334 1 18267021845834369929 +23402539 116 18272641316619986190 +23402655 69 18412538804362838933 +23463225 33 18409449172103436542 +23552423 10 18261672665909565802 +23559900 14 18342172238176516978 +2748010 2 18338515373264322325 +335352 9 18338516318151885597 +5104073 3 18411138060396919456 +528886 8 18411414012066753187 +7364860 26 18270679900083708216 +8809292 202 18261116300173099843 + +> +271.39 +6.48 +1.7 +0.62 +0.83 +0.25 +0 +-1.32 +-0.33 +0.3 +0.04 +0.07 +0.03 +-0.1 + +> +597.944 + +> +147.7 + +> +2 +5 +10 + +$$$$ +3038495 + -OEChem-09031415243D + + 62 65 0 0 0 0 0 0 0999 V2000 + 3.9917 2.1111 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4977 -2.2070 2.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7534 -2.3832 -0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6112 -0.3824 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8300 -2.7329 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5260 -0.9717 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1937 -2.6672 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1906 -0.0507 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9132 -1.8034 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0690 -3.2523 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4265 -3.3701 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4944 0.5645 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7139 -3.9679 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2073 -4.0277 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6719 1.7988 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2002 0.2648 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5552 2.7335 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0835 1.1996 2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2610 2.4338 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9256 -1.9161 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6218 -0.6182 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2367 3.3954 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6365 -0.0156 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2907 1.2111 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2598 -0.0043 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9396 1.8352 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9149 1.2143 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3156 1.8316 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5937 3.0619 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9702 3.0505 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6079 3.6644 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9144 -0.7391 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4559 -0.7375 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3697 -3.7192 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6318 -2.4932 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0270 0.9857 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6985 -0.1654 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5967 -2.1069 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9897 -1.9948 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4834 -4.2681 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2200 -2.9145 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8811 -4.0161 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9094 -2.3932 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2197 -3.3705 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2949 -4.9794 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3616 -4.4768 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7212 -4.6554 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0778 -0.6762 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2619 -2.4599 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7448 3.7116 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6301 0.9686 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9483 3.1612 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2769 3.5015 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6140 3.4734 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9247 4.2017 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1152 -0.4622 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2635 -0.4602 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4078 1.6755 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8241 1.3704 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0989 3.5598 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9818 3.5201 -2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1173 4.6132 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 20 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 49 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 46 1 0 0 0 0 + 14 47 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 50 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 51 1 0 0 0 0 + 19 52 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 25 1 0 0 0 0 + 22 53 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 56 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 28 2 0 0 0 0 + 25 27 2 0 0 0 0 + 25 57 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 29 2 0 0 0 0 + 27 58 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 59 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 61 1 0 0 0 0 + 31 62 1 0 0 0 0 +M END +> +3038495 + +> +1.2 + +> +6 +127 +65 +113 +145 +122 +114 +148 +138 +85 +74 +49 +12 +134 +146 +40 +102 +59 +60 +53 +110 +48 +52 +126 +18 +109 +141 +128 +111 +82 +11 +131 +67 +98 +95 +92 +100 +140 +36 +31 +147 +70 +83 +61 +143 +72 +78 +33 +118 +56 +17 +1 +24 +124 +29 +45 +137 +87 +22 +120 +35 +107 +88 +32 +51 +10 +42 +15 +104 +129 +41 +28 +96 +63 +105 +62 +21 +136 +116 +58 +133 +44 +121 +86 +19 +4 +103 +135 +91 +144 +39 +66 +34 +106 +3 +117 +46 +130 +142 +7 +112 +81 +69 +119 +132 +80 +97 +101 +64 +14 +125 +30 +76 +90 +54 +23 +99 +68 +139 +84 +93 +5 +20 +89 +55 +123 +37 +2 +57 +73 +8 +79 +25 +38 +94 +27 +9 +115 +77 +50 +13 +26 +75 +43 +71 +108 +16 +47 + +> +39 +1 -0.36 +10 0.27 +12 0.1 +14 0.3 +15 0.08 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 0.54 +21 0.09 +22 0.28 +23 -0.15 +25 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.81 +30 -0.15 +31 -0.15 +4 -0.84 +48 0.15 +49 0.37 +5 -0.73 +50 0.15 +51 0.15 +52 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.27 +60 0.15 +61 0.15 +62 0.15 +7 0.27 +8 0.37 +9 0.37 + +> +10.2 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 cation +1 4 cation +1 5 donor +6 12 15 16 17 18 19 rings +6 21 23 24 25 26 27 rings +6 24 26 28 29 30 31 rings +6 3 4 6 7 8 9 rings + +> +31 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +002E5D1F00000006 + +> +98.2566 + +> +45.7 + +> +10653451 467 18125156027660733006 +10675989 125 17981044111732388305 +10838868 217 18190730956405493500 +10904742 38 18336817607416221621 +11059845 2 18339906209131198242 +11112241 14 18268144267693753597 +11374522 34 18410857689586739813 +11399510 152 17749971993400425651 +11479125 193 18200305508266551993 +11828042 140 17605546657679337285 +12422481 6 18187639220076645356 +12655387 17 15647349516090519101 +14251764 30 8790591646154423801 +144659 39 18259977167550892688 +14904385 31 18409448076861182028 +14950920 106 17096364110944538842 +15274700 34 17822868597442677071 +15513586 35 17614014301081493433 +1768 210 17917421034657500145 +18393751 57 18334588962346606395 +19246450 95 18264747949427109290 +19304152 47 18117853306992687674 +19309040 13 17131009589450191739 +21033648 29 18261678060910781101 +21223535 225 17340985390342518483 +21302155 148 18340209721131202480 +21388113 180 18337674105509868397 +21792965 68 17774996947680791224 +2748736 6 18201144490824371248 +3459 39 18058724840400035674 +376196 1 18340772533488389351 +397638 26 18412820288151036960 +4112364 45 18262792961095682355 +4371632 12 18266739074711212485 +437795 96 18410567418326771865 +5047190 19 8862399668845113672 + +> +611.28 +17.22 +5.91 +2.16 +5.53 +2.79 +-0.29 +-21.06 +-4.91 +-2.03 +2.42 +-0.3 +-0.47 +2.76 + +> +1305.585 + +> +338.7 + +> +2 +5 +10 + +$$$$ +3032771 + -OEChem-09031415243D + + 54 55 0 0 0 0 0 0 0999 V2000 + 0.5430 -0.3086 0.6393 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1022 0.5188 -0.0594 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6709 0.0506 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1580 2.7015 3.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1222 -1.1599 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0263 0.5960 -1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8709 2.0727 0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6470 -0.3400 1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2959 2.5581 0.8342 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1016 0.1649 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5875 1.0556 -1.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1142 1.1074 2.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3655 2.2219 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6630 3.0459 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8340 0.9693 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5866 0.5582 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5808 2.0181 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0897 0.8144 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5166 3.3754 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2757 1.0899 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3195 2.4369 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7774 1.9531 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3527 -1.4719 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2093 0.2039 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1897 -2.8982 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1137 -0.8035 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2539 -3.7870 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0276 -3.3495 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1009 -5.1267 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1806 -4.6893 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1163 -5.5779 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0308 3.3717 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6713 3.9600 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4331 -0.5058 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1823 1.0860 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2831 1.8807 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5675 0.5187 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3386 3.2279 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7550 4.2966 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3853 3.5524 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3715 2.1125 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3107 2.6471 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6504 0.4218 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2123 1.3672 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5984 -1.7657 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0177 -0.9338 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4171 -0.4914 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2106 -3.4517 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8926 -2.7019 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9296 -5.8185 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1304 -5.0429 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2360 -6.6214 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9856 0.7747 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5942 2.5649 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 18 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 23 2 0 0 0 0 + 6 53 1 0 0 0 0 + 7 54 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 20 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 24 2 0 0 0 0 + 12 20 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 28 1 0 0 0 0 + 26 45 1 0 0 0 0 + 26 46 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 49 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 50 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 51 1 0 0 0 0 + 31 52 1 0 0 0 0 +M END +> +3032771 + +> +1 + +> +1 +2 +83 +51 +88 +29 +71 +72 +103 +116 +35 +43 +61 +120 +49 +75 +84 +102 +106 +32 +48 +105 +89 +82 +97 +22 +14 +101 +9 +15 +8 +20 +30 +92 +52 +53 +57 +80 +37 +42 +45 +41 +85 +81 +98 +25 +55 +24 +111 +78 +59 +13 +121 +39 +67 +114 +79 +112 +122 +76 +74 +27 +46 +95 +10 +119 +44 +7 +38 +77 +109 +108 +94 +23 +50 +17 +34 +62 +26 +107 +4 +54 +19 +6 +33 +40 +5 +100 +86 +117 +73 +11 +96 +18 +56 +91 +93 +3 +113 +65 +66 +31 +104 +63 +70 +69 +47 +68 +28 +16 +21 +12 +110 +115 +99 +118 +60 +58 +90 +36 +64 +87 + +> +42 +1 -0.24 +10 -0.62 +11 -0.62 +12 -0.9 +13 -0.03 +14 0.44 +15 -0.04 +16 0.14 +17 -0.14 +18 0.28 +19 0.14 +2 1.51 +20 0.41 +21 0.57 +22 0.16 +23 0.62 +24 0.48 +25 0.09 +26 0.14 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.55 +30 -0.15 +31 -0.15 +4 -0.57 +41 0.06 +42 0.15 +43 0.4 +44 0.4 +48 0.15 +49 0.15 +5 -0.57 +50 0.15 +51 0.15 +52 0.15 +53 0.5 +54 0.5 +6 -0.77 +7 -0.77 +8 -0.7 +9 -0.47 + +> +11 + +> +10 +1 12 donor +1 4 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 10 11 24 cation +3 10 12 20 cation +4 2 6 7 8 anion +6 10 11 17 20 22 24 rings +6 25 27 28 29 30 31 rings + +> +31 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +3 + +> +002E46C300000001 + +> +68 + +> +50.917 + +> +10119406 146 18127997247321458022 +108634 29 17475777128433267895 +1100329 8 18266462203391076823 +121448 382 18342740706424526437 +12712778 12 18193542583747303866 +13911987 19 18261117369688528804 +14251757 5 18191872434106185318 +14787075 74 18060419135904920728 +14866123 147 18336547234925229098 +16728300 4 17749103370524151914 +17349148 13 18271818916889550212 +17627616 140 18336257942707145647 +19319366 153 18340206293905699175 +20600515 1 18270412688624978324 +21796203 349 16538810190961907586 +3178227 256 18337120063798627939 +392239 28 18059860519662919168 +484985 159 16246226122510604873 +484989 97 18046624788167823151 +6287921 2 17835231251785905218 +9981440 41 18334578997373074443 + +> +590.52 +8.53 +6.71 +1.96 +7.84 +12.32 +-0.79 +-4.31 +2.81 +-0.15 +-2.24 +-0.59 +-1.66 +-1.08 + +> +1207.344 + +> +342 + +> +2 +5 +10 + +$$$$ +3002119 + -OEChem-09031415243D + + 52 53 0 1 0 0 0 0 0999 V2000 + 1.4134 2.5051 -1.4821 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2266 3.4072 -0.6460 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0159 0.0874 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3903 3.0137 2.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2485 -0.5567 1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6923 0.2546 -0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8257 -2.5860 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8575 -3.5941 0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2362 -0.8796 -2.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6228 1.3819 -0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6124 1.2546 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0861 -0.1670 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8141 -0.8730 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5514 2.4279 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0808 1.9653 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9685 1.3455 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7878 1.5142 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5337 -0.9940 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4647 -1.8629 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2831 1.7641 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0269 2.6126 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1379 -1.8071 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5514 0.3371 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7694 -2.7843 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4023 -3.4442 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4390 -4.3222 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1695 1.5934 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4194 1.9907 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1104 1.3617 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5331 -0.5927 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8262 -0.2191 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2396 -1.2037 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0046 -1.7383 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0108 3.4129 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0071 2.1832 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3654 0.6353 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2519 1.1798 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3813 -0.8250 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4874 -1.5373 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2738 2.8510 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2913 1.4480 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5714 1.3268 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3980 3.4929 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7872 2.2223 3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6166 1.3552 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7824 -2.9142 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4832 3.6906 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2245 -0.8483 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4024 -0.7065 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1472 -5.3725 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4107 -4.1909 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5498 -4.0809 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 47 1 0 0 0 0 + 5 23 2 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 22 2 0 0 0 0 + 7 25 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 48 1 0 0 0 0 + 9 49 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +3002119 + +> +1.4 + +> +1 +88 +55 +14 +4 +24 +69 +27 +116 +58 +80 +90 +82 +57 +46 +89 +31 +45 +98 +97 +73 +100 +39 +8 +62 +34 +40 +47 +91 +53 +23 +87 +71 +79 +59 +41 +94 +30 +51 +92 +93 +25 +118 +50 +37 +67 +20 +26 +44 +108 +105 +52 +78 +60 +85 +102 +18 +2 +99 +42 +5 +84 +81 +104 +107 +111 +76 +56 +95 +22 +35 +28 +15 +117 +11 +29 +83 +96 +49 +103 +43 +7 +16 +12 +114 +86 +3 +74 +70 +75 +21 +64 +113 +48 +38 +112 +36 +77 +115 +17 +32 +110 +9 +72 +6 +66 +65 +33 +109 +68 +19 +54 +61 +106 +13 +10 +63 +101 + +> +29 +1 -0.23 +10 0.28 +13 0.28 +14 0.23 +15 -0.04 +16 -0.03 +17 0.14 +18 0.44 +19 -0.14 +2 -0.1 +20 0.14 +21 0.28 +22 0.41 +23 0.57 +24 0.16 +25 0.48 +26 0.14 +3 -0.56 +4 -0.68 +45 0.06 +46 0.15 +47 0.4 +48 0.4 +49 0.4 +5 -0.57 +6 -0.47 +7 -0.62 +8 -0.62 +9 -0.9 + +> +11 + +> +10 +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 9 donor +3 7 8 25 cation +3 7 9 22 cation +5 1 2 14 15 17 hydrophobe +5 3 10 11 12 13 rings +6 7 8 19 22 24 25 rings + +> +26 + +> +0 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +3 + +> +002DCF0700000001 + +> +74.2579 + +> +50.881 + +> +10708813 3 18267583507809279434 +12156800 1 16325493184168857628 +12539773 59 18059842970041139886 +12633257 1 18336265764147695996 +12788726 201 17773058516252968105 +13122387 1 18192986029031704662 +13140716 1 18339363096671321862 +13965767 371 15106613725084484755 +14251757 5 18262812881928921742 +14787075 74 18342455976226719231 +16120349 306 18266443335858092120 +19930381 70 18117831105910549543 +20600515 1 18267593596175800660 +20775438 99 16399107901695324222 +23559900 14 16317236126596150966 +3027735 51 18193822761153755045 +35225 105 17533526597001203954 +392239 28 18340504321596990419 +469060 322 18188507782258880321 +539174 4 17766851532753772160 + +> +505.23 +6.81 +5.39 +1.89 +7.27 +3.84 +-0.37 +-1.1 +-1.38 +-0.35 +-1.35 +-1.28 +-1.44 +-0.73 + +> +1007.866 + +> +302.1 + +> +2 +5 +10 + +$$$$ +3001028 + -OEChem-09031415243D + + 46 49 0 1 0 0 0 0 0999 V2000 + 5.4962 -0.1717 0.7514 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0490 -1.2741 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6997 0.0692 -0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0489 0.1809 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0318 0.8000 1.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4337 -1.5892 1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1884 0.6662 -0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7117 -0.6512 0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6769 0.7969 -0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9911 -0.3689 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1123 -1.8050 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1212 1.7333 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5721 -1.7482 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1298 2.1283 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1979 -0.3987 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5066 1.0890 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4766 -0.8388 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5294 -0.2590 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3559 2.2407 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1477 0.9884 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3517 -1.3702 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5506 1.0815 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7440 -1.2620 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3439 -0.0374 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3791 0.6527 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4256 0.7275 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2363 -0.2441 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4695 -1.7724 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4465 -2.7695 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0632 2.6765 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9041 1.9487 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1970 -2.0188 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2189 -2.5296 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6559 2.9763 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2784 2.2011 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9484 1.3390 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1756 1.3671 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4164 -0.8783 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9344 -0.0426 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9307 -1.7778 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4676 2.4700 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7762 3.0833 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9267 -2.3429 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0245 2.0399 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3514 -2.1408 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3905 -0.2230 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 2 0 0 0 0 + 1 6 2 0 0 0 0 + 2 15 2 0 0 0 0 + 3 24 1 0 0 0 0 + 4 46 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 43 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 45 1 0 0 0 0 +M END +> +3001028 + +> +0.6 + +> +1 +2 +4 +3 + +> +21 +1 1.67 +10 0.14 +15 0.45 +16 0.06 +18 -0.14 +19 0.14 +2 -0.57 +20 -0.14 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.08 +3 -0.27 +4 -0.68 +43 0.15 +44 0.15 +45 0.15 +46 0.5 +5 -0.65 +6 -0.65 +8 0.06 + +> +3.2 + +> +9 +1 2 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +4 1 4 5 6 anion +5 7 8 12 15 16 rings +6 18 20 21 22 23 24 rings +6 7 8 9 10 11 13 rings +6 9 10 14 18 19 20 rings + +> +24 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +002DCAC400000001 + +> +68.3965 + +> +45.83 + +> +10 15 18341608248704003168 +106641 1 18131067181567875866 +10670039 82 10159712304354547642 +10675989 125 16823610069619357349 +11045977 3 17846493760105817200 +11132069 177 18272094893690189887 +11315181 36 18333453162001660029 +11646440 116 18130798875287786873 +11796584 16 16732985336154438250 +12035758 1 18336564737412261241 +12236239 1 17676490548735819868 +12403260 363 18340209695704342261 +12507557 5 18060424620878292585 +12516196 113 18060703892014690217 +12596602 18 18412542107150271098 +12633257 1 18410014376777739734 +12670543 26 7853577919868548728 +12838862 33 18339629071839373477 +13140716 1 18269552917443894524 +13288520 33 11891333149447585007 +13533116 47 17531243933974120010 +13668630 136 15574715781446962922 +13862211 1 18409166632196571143 +13914758 101 17095794444131752071 +14251764 18 18335704969961940980 +14341114 176 18412261714916690512 +14466204 15 18410012096361225497 +14790565 3 17617666896121521388 +15183329 4 9295296062575294472 +15196674 1 18340495478200779167 +15788980 27 18259988175462199852 +17349148 13 16877947105502825634 +17857418 61 17603583019551455666 +1813 80 17385730166754415966 +19489759 90 18259704493510647993 +19784866 140 13479125791842508596 +20567600 247 15213016080860311136 +21033648 29 17489013886510047537 +21130935 74 18272373035868010034 +21267235 1 18339657701748308535 +21421861 104 17969501498666950450 +21637258 2 16515678970199779491 +22079108 93 16487249989241792950 +22122407 14 15697725903482915139 +22182313 1 18198909110923587388 +22224240 67 17918267671448544038 +23198884 109 12175620689734129268 +23366157 5 17899982930201630524 +23402539 116 18411415116126562559 +23559900 14 18269571450586655510 +23569914 152 12545133566786873227 +25147074 1 18197775716224966612 +26918003 58 17894353293211937539 +2838139 119 14333406753191538522 +3004659 81 18186812378621193652 +335352 9 18410577292830436965 +3383291 50 18260834843104720435 +34797466 226 16128662980524961156 +34934 24 18341331111011356199 +350125 39 18412546535531260156 +3545911 37 18059861657802566726 +3680242 22 18335144146249550354 +392239 28 17703793630177529816 +4340502 62 15482676783792671636 +5104073 3 18337963397300846889 +559249 180 18114460085444454593 +59755656 215 18200602402207640926 +59755656 520 14476956779316430804 +7226269 152 18259982648066578401 +9709674 26 18340503222285705479 + +> +468.41 +14.15 +1.99 +1.16 +10.7 +0.33 +0.43 +-1.65 +5.24 +-1.07 +-0.17 +0.61 +-0.21 +0.18 + +> +1006.429 + +> +260.9 + +> +2 +5 +10 + +$$$$ +3000667 + -OEChem-09031415243D + + 44 47 0 1 0 0 0 0 0999 V2000 + -4.9484 0.1220 1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8922 1.4880 -0.6904 O 0 5 0 0 0 0 0 0 0 0 0 0 + 0.0006 -0.9856 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0427 -0.1426 1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7391 -3.2973 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6401 0.9005 -0.7172 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.5360 0.3267 1.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0979 -0.8366 0.8499 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8602 1.2169 0.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7497 -0.6249 -0.6147 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3953 0.7656 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3773 -1.2675 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2702 -0.7330 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0081 1.4029 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0903 -0.6401 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3714 -0.9630 -0.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8062 -2.4097 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4668 0.0409 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5784 1.1796 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3183 -0.2147 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5832 2.1008 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3231 0.7067 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4554 1.8644 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0469 0.2029 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0327 -1.8387 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9712 2.2852 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5351 -0.9548 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8723 1.3890 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9078 0.9701 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4444 -2.3557 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0870 -1.1292 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3244 -1.3206 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9783 2.4942 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0036 1.0072 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6522 1.0886 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1368 -0.8808 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0466 -2.6026 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6731 -2.6840 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9018 1.3732 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2359 -1.0845 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0364 -3.1716 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6855 3.0028 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9985 0.5266 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2366 2.5825 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 17 1 0 0 0 0 + 5 41 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 40 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 42 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 44 1 0 0 0 0 +M CHG 2 2 -1 6 1 +M END +> +3000667 + +> +0.8 + +> +2 +41 +59 +45 +15 +57 +65 +35 +64 +11 +38 +14 +28 +30 +10 +54 +33 +63 +5 +17 +61 +53 +19 +37 +18 +60 +62 +44 +50 +16 +48 +20 +26 +22 +58 +4 +52 +39 +7 +56 +13 +32 +43 +27 +25 +49 +1 +9 +8 +47 +21 +55 +42 +51 +46 +3 +40 +23 +24 +36 +29 +12 +31 +6 +34 + +> +29 +1 -0.3 +10 0.35 +13 0.28 +14 0.26 +15 0.66 +16 0.2 +17 0.28 +18 -0.14 +19 -0.15 +2 -0.75 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.1 +25 0.1 +3 -0.43 +39 0.15 +4 -0.57 +40 0.15 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +5 -0.68 +6 -0.02 +7 -0.05 +8 -0.05 +9 0.35 + +> +6 + +> +8 +1 1 acceptor +1 2 anion +1 4 acceptor +1 5 acceptor +1 5 donor +6 1 6 7 8 9 10 rings +6 18 19 20 21 22 23 rings +8 6 7 8 9 10 11 12 13 rings + +> +23 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +002DC95B00000002 + +> +83.6748 + +> +44.084 + +> +10090160 65 18411416220160121202 +10498660 4 18201719574287087888 +10670039 82 18341910567210365972 +11405975 8 18043813087067139843 +11796584 16 11743849057786687828 +12403259 118 17895187826985712228 +12403259 415 18261398819153527710 +12403814 3 18261111894042763813 +12507557 5 18114177553378651820 +12596602 18 15285635542989919148 +12633257 1 12540700292753033233 +12788726 201 16199884846841442139 +128620 24 18410576192775203809 +13224815 77 18343863307580207818 +13583140 156 16733529607200266494 +13631057 29 17986662882491433343 +13675066 3 17894349960496651006 +13914758 101 11819260188523100267 +14178342 30 15936692567021018027 +14251757 5 13973702597658615443 +14251764 38 17967529039273869740 +15188451 53 14779545759282133913 +15239154 128 18342742909721559116 +15788980 27 18259701194685594920 +17349148 13 17822016440563850236 +17844677 252 18114181904443779536 +18186145 218 18340776940024004254 +18222031 100 11530475653915263738 +19377110 9 18341048613727226323 +193927 3 10881675789563113032 +19489759 90 16008742524486034265 +19784866 34 18202847677612269802 +20325693 3 14477247063597735577 +20715895 44 18045488721366541685 +21250096 35 9223242827644231420 +22950370 63 9078847311485043936 +23557571 272 17531823358799700439 +23559900 14 18265613178456454082 +2838139 119 16127512948141356104 +314173 85 10737274763013541438 +34797466 226 14836122216837477416 +4409770 3 16390155064178523934 +474 4 18408042935760821530 +4921388 177 15267057094751163789 +5104073 3 18188496770173386339 +543368 44 17632577196926451561 +559249 180 8574174725035291819 +59682541 52 10951496908241497377 +59755656 520 18201721799576032918 +633830 44 17774171088902086711 +90127 26 18187932728971372835 +960060 61 11959735971382830624 + +> +439 +12.52 +2.23 +1.39 +3.98 +1.09 +-0.03 +-5.81 +-1.89 +1.84 +0.74 +-0.98 +-0.34 +0.4 + +> +946.543 + +> +242.8 + +> +2 +5 +10 + +$$$$ +3000322 + -OEChem-09031415243D + + 43 46 0 1 0 0 0 0 0999 V2000 + 5.1563 -0.4209 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2282 -0.5191 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5308 -2.3422 -0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2291 -2.2552 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0329 1.2839 -0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8753 -0.9388 -0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1139 -0.3782 0.9014 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9031 -0.0050 -1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2777 0.8747 0.9917 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4542 -0.4477 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8704 0.5313 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1730 -0.5647 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0433 2.1771 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9777 -1.4757 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4517 -1.2952 0.6474 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2968 -2.3921 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9317 0.1018 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9431 0.6743 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3422 0.7578 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3834 1.9559 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7825 2.0393 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8031 2.6384 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7474 -1.9967 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1675 -1.0090 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0734 0.0792 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7451 1.6572 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7562 0.2622 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3034 -1.4068 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9312 0.1929 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2469 1.4358 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5432 -1.5364 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0648 3.1118 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7818 2.4478 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0572 1.7696 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5168 -1.4328 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3483 -2.3092 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9449 -3.3937 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4006 0.1484 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5749 0.3070 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3176 -2.4509 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1786 2.4220 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3370 2.5675 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1473 3.6354 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 16 1 0 0 0 0 + 4 40 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 +M END +> +3000322 + +> +0.8 + +> +2 +27 +62 +46 +60 +41 +71 +4 +54 +3 +58 +53 +51 +69 +63 +31 +37 +68 +24 +32 +39 +42 +47 +26 +30 +67 +7 +38 +52 +43 +65 +35 +40 +1 +16 +44 +17 +34 +11 +70 +18 +19 +49 +36 +9 +57 +25 +21 +50 +29 +61 +28 +14 +59 +45 +22 +20 +10 +5 +23 +64 +8 +13 +33 +48 +6 +66 +12 +55 +15 +56 + +> +28 +1 -0.3 +12 0.28 +13 0.27 +14 0.66 +15 0.2 +16 0.28 +17 -0.14 +18 -0.15 +19 -0.15 +2 -0.43 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.1 +24 0.1 +3 -0.57 +38 0.15 +39 0.15 +4 -0.68 +40 0.4 +41 0.15 +42 0.15 +43 0.15 +5 -0.81 +6 -0.05 +7 -0.05 +8 0.37 +9 0.37 + +> +6 + +> +8 +1 1 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 cation +6 1 5 6 7 8 9 rings +6 17 18 19 20 21 22 rings +8 5 6 7 8 9 10 11 12 rings + +> +22 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +002DC80200000002 + +> +68.8279 + +> +44.1 + +> +10165383 225 18270126704148553561 +10498660 4 18261666052061084229 +10646746 165 18410854365317683306 +11405975 8 18411136918304922130 +11615757 297 15430038781162161882 +12107183 9 18045492020185748698 +12173636 292 18412821400262619231 +12293681 4 17845936234147939033 +12403259 415 17988924509120946914 +12403260 363 18336817693167997966 +12596602 18 16660657287994342689 +12633257 1 18334571309286883124 +12670546 56 18114174276582043818 +13134695 92 17346313744609181680 +13224815 77 17603581962783967080 +13583140 156 17703780449102388894 +14251751 93 18335981995605857339 +14957384 54 17823124658001145221 +15788980 27 16271927103935977902 +17349148 13 17131833114821866386 +18186145 218 18201725024405212834 +19078846 21 18114168723568969600 +200 152 15123787357996991762 +20261772 1 17968100793693462725 +20645477 56 18341336613149116883 +20645477 70 16845298194221664662 +21503847 285 17821734922922679900 +21709351 56 18411981373553078334 +21864079 5 18040434403714964680 +22907989 373 18268698563002821453 +23227448 37 18409451397250235773 +23402539 116 18271801302985315692 +23557571 272 18272654571021027595 +23559900 14 18059299756248771206 +27216 239 18187089425676714321 +312423 11 17968666032853630534 +3268164 11 18271517706363469279 +38570 142 16300960842676341750 +5104073 3 18333730247595570032 +5161694 15 18131637755235810628 +5281201 14 18342464759297436070 +633830 44 17967256407623531002 +7226269 152 18200585896473924352 +7399639 24 17483943149135558514 +7808743 9 18408609170847883197 +9862522 239 17969211240613812885 + +> +424.29 +10.15 +2.63 +1.28 +3.59 +0.09 +0.04 +3.48 +0.04 +-2.93 +-0.72 +0.14 +0.1 +-0.46 + +> +918.384 + +> +233.8 + +> +2 +5 +10 + +$$$$ +2837663 + -OEChem-09031415243D + + 43 44 0 1 0 0 0 0 0999 V2000 + 1.1731 0.0893 -0.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9525 1.3265 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8005 -0.0764 -1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7910 0.7899 0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5924 -3.3465 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2840 -1.4247 -0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7042 -0.0822 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4774 -0.3785 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2202 0.4180 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4370 -0.4871 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9624 -0.7946 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2362 0.0094 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0330 0.6945 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4187 0.7514 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6675 0.0245 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0013 2.0867 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3659 2.1544 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4728 -2.1208 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1651 2.8158 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6901 -1.3097 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0851 -2.2322 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9266 1.0923 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2494 -1.4512 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4520 1.4859 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8909 0.1856 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1665 -1.5448 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6413 0.1175 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3252 -0.3111 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8223 -0.5669 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8260 -1.8807 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2378 -0.4559 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1031 1.5865 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0203 -0.2927 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9137 2.6289 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2615 2.7578 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1465 3.8996 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6123 -1.8484 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6345 -2.0294 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3302 -2.0373 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3068 -3.3031 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0611 1.6388 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0884 0.1824 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8074 1.7301 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 16 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 20 2 0 0 0 0 + 16 19 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 +M END +> +2837663 + +> +0.8 + +> +1 +30 +49 +46 +22 +43 +25 +45 +31 +33 +44 +15 +36 +12 +47 +11 +23 +40 +48 +41 +32 +37 +20 +18 +19 +27 +14 +26 +9 +42 +29 +38 +6 +16 +2 +4 +7 +39 +10 +34 +28 +17 +13 +24 +21 +5 +35 +3 +8 + +> +26 +1 -0.36 +12 0.12 +13 0.08 +14 0.03 +15 0.05 +16 -0.15 +17 -0.15 +18 0.62 +19 -0.15 +2 -0.68 +20 -0.14 +21 0.3 +22 0.28 +3 -0.68 +32 0.4 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.36 +5 -0.57 +6 -0.48 +7 0.28 +8 0.28 +9 0.28 + +> +5 + +> +10 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +3 7 10 11 hydrophobe +6 12 13 14 16 17 19 rings +6 6 12 14 15 18 20 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +002B4C9F00000001 + +> +86.6036 + +> +50.78 + +> +10062212 137 18188211004429790455 +10319926 262 18268973342574034090 +10493431 412 18270691874715851449 +1100329 8 18336831991251146417 +11045977 3 18060133258538843560 +11132069 177 18412831274207660477 +11370993 144 17703795786435578714 +11720765 8 16191387022878253743 +12236239 1 17603589608363707492 +12390115 104 18056773030587461769 +12553582 1 18334862722585483477 +12633257 1 18343865519673202792 +12788726 201 18188788175152031596 +13140716 1 18338523065994043065 +13540713 5 18122077656852722221 +13862211 1 18408886265574727815 +14081887 123 18341606001792334072 +14341114 176 18411136918806315728 +14420673 8 17976532816041127066 +15042514 8 18408608088848141687 +15209294 21 17916877811652666129 +15295992 7 17346306137715913064 +15375462 189 17894347791348295056 +15420108 30 18199751337453052779 +15537594 2 17894348865538713666 +15685185 35 16593123218760486292 +16945 1 18337686256362693549 +17349148 13 17022897948285841536 +17804303 29 18412829118034019829 +1813 80 17313656157193701052 +19141452 34 18413390955638345295 +19377110 9 17822278107953615696 +200 152 15502374508977191292 +20510252 161 18271525273647776609 +20600515 1 18342751731716825877 +20775438 99 11319437720079613177 +21637258 2 15719680960978668065 +21650355 55 18410289233368258685 +22122407 14 15913332415664849106 +22182313 1 18047482132142634773 +22224240 67 18271534100876150081 +2297311 6 18412271614626585892 +23366157 5 17753898525437815741 +23402539 116 18341886394732705069 +23557571 272 18272935982116840324 +23559900 14 18271259265554700572 +25147074 1 18193004939846588349 +2838139 119 15266783187744381321 +335352 9 18408886239778505229 +351380 3 17748826306826597506 +4214541 1 18410289177966044460 +4409770 3 18041828507766986405 +474 4 13902186006797413308 +5104073 3 18339364179140445600 +5486654 36 17896046614381525339 +58807428 26 18337679624611733939 +5924683 9 18059004107405288783 +59755656 215 18267305340026459070 +602551 16 18411414016973754170 +90316 7 18333728013780292693 +9709674 26 18343019944098036950 + +> +418.42 +11.29 +2.69 +1.19 +11.88 +0.68 +-0.51 +0.48 +-4.61 +-2.82 +0.45 +0.65 +-0.12 +-0.42 + +> +879.866 + +> +236.9 + +> +2 +5 +10 + +$$$$ +2734756 + -OEChem-09031415243D + + 50 53 0 1 0 0 0 0 0999 V2000 + 0.5055 -0.8342 2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7472 2.5560 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5904 0.2218 -0.6947 N 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4594 -2.7503 -0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4791 1.4867 0.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0457 0.7302 -0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6955 -0.2822 0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7480 0.5123 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8923 -0.0230 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4148 2.4658 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3291 1.6785 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1943 -0.2091 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3399 -0.3082 1.4107 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6705 -1.1389 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7959 -0.8499 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8732 -0.5991 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3562 -2.4667 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7541 -1.4551 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2131 0.7476 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2809 -3.2261 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9565 -0.9246 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4222 1.2517 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2947 0.4142 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0023 3.0026 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2664 2.0284 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4371 1.4823 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0738 -1.3133 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4606 -0.1750 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2874 1.0852 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8285 0.2945 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0575 -1.1058 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8745 3.2027 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9672 3.0202 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3458 1.9112 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2776 2.0242 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8618 -1.0015 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9748 0.3553 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0305 0.7195 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1040 -1.5325 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1149 -0.0922 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6795 -1.4341 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3770 -0.9843 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5583 -2.9263 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5881 1.4509 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0980 -4.2763 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6565 -1.5611 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2528 0.7330 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0392 2.9310 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0965 4.0634 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8396 2.4829 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 42 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 18 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 43 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 +M END +> +2734756 + +> +0.8 + +> +2 +9 +6 +10 +7 +8 +11 +3 +1 +4 +5 + +> +23 +1 -0.68 +11 0.27 +13 0.42 +14 -0.14 +17 -0.15 +18 0.31 +19 -0.15 +2 -0.36 +20 0.16 +21 -0.15 +22 0.08 +23 -0.15 +24 0.28 +3 -0.81 +4 -0.62 +42 0.4 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +7 0.27 +9 0.27 + +> +5.2 + +> +9 +1 1 acceptor +1 1 donor +1 15 hydrophobe +1 2 acceptor +1 3 cation +1 4 acceptor +6 16 18 19 21 22 23 rings +6 4 14 16 17 18 20 rings +8 3 5 6 7 8 9 10 11 rings + +> +24 + +> +3 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0029BAA400000002 + +> +88.8451 + +> +45.702 + +> +10369192 42 12396597251821071622 +10498660 4 18338221739873604221 +10646746 165 18338230574220528760 +10670039 82 18335416833739270565 +11370993 70 18273213131576154966 +11578080 2 17702656812806965632 +11582403 64 15475847704393758291 +11621639 336 16908926742927432241 +11640471 11 18040704896723673473 +1200032 147 18048610213893467937 +12173636 292 18339632438945787271 +12363563 72 15769785679685650778 +12788726 201 17900822965843691923 +128238 76 9366760993838670634 +13583140 156 17416680452861635944 +13944108 23 17685773519478790381 +13965767 371 18043795503740516305 +14251740 79 18059584550485699730 +14251751 93 18410853282859486703 +14251757 17 18130798806194010463 +14251764 38 18193552500706146488 +14713325 29 18262532488704357291 +14739800 52 17978485844786325536 +14955137 171 17831309659573172155 +15052358 14 18269565944501651486 +15183329 4 18410013204763422878 +15664445 248 16464759788075751742 +16752209 62 18340751729019260931 +17134986 127 18339077065277674549 +17349148 13 16845307042086395966 +17492 89 18122344855047385174 +18186145 218 18202569483642283947 +19862831 5 18041273382842667806 +200 152 15985111812097315922 +20775438 99 16764185276073970567 +21069387 34 17489603259376345982 +21524375 3 18113897152470384099 +21756936 100 17603596239571802912 +21864079 5 18261387892651653857 +22122407 14 15791729689998271997 +22393880 68 18344145895417866934 +23366157 5 17975118848271796667 +23402539 116 18342174445209724884 +23557571 272 17981313800917704227 +23559900 14 18130223861129998272 +2637199 183 18261111850744801457 +350125 39 18411985737250725115 +439807 62 15050862297258136989 +474 4 17385438834542819753 +5161694 15 18131637802496288118 +5283173 99 18342455971916070592 +59755656 520 17385733482126328979 +6328613 192 18261398879837542748 +633830 44 17604152622720636556 +7164475 11 17977667833329329166 +7399639 24 17123659628663964744 +7832392 63 18335415785640454576 +9709674 26 18198061589084482118 +9981440 41 17036133052959623776 + +> +472.21 +10.24 +3.05 +1.43 +3.81 +0.23 +-0.6 +-4.07 +4.35 +-3.49 +0.29 +1.04 +0.31 +0.24 + +> +1026.501 + +> +253.9 + +> +2 +5 +10 + +$$$$ +1794427 + -OEChem-09031415243D + + 43 44 0 1 0 0 0 0 0999 V2000 + -1.0078 1.4574 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3759 -1.0402 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2792 3.1535 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2927 1.5258 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2656 -2.5621 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1308 -3.4529 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3354 0.4509 2.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6628 -1.7287 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3949 -0.0879 -1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8066 -1.0453 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3597 1.0217 0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3870 -0.4889 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7104 -0.2847 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2445 1.7612 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6808 1.2292 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7664 -2.4871 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1108 0.8730 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2015 0.8376 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2573 0.2951 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6084 0.1919 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5023 -0.7279 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9585 1.0167 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7814 -0.8255 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2376 0.9192 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1489 -0.0019 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6940 1.2592 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8614 -0.6920 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8157 -1.0235 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7430 -0.6412 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4156 -0.4587 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8159 1.6690 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2678 1.7504 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7567 -1.4850 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3595 3.4687 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2037 1.1873 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2302 -3.4866 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2417 1.2402 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1472 -0.1181 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2241 -1.3748 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2902 1.7621 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5199 1.5666 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5702 -1.4590 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7786 -0.9577 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 17 2 0 0 0 0 + 8 23 1 0 0 0 0 + 8 42 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 43 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 41 1 0 0 0 0 +M END +> +1794427 + +> +0.8 + +> +1 +21 +63 +106 +119 +102 +96 +146 +130 +69 +112 +100 +35 +135 +66 +121 +93 +24 +17 +54 +110 +95 +92 +82 +84 +72 +10 +80 +125 +76 +86 +137 +67 +124 +39 +75 +26 +132 +142 +158 +128 +74 +107 +23 +94 +50 +18 +79 +65 +141 +133 +16 +44 +115 +83 +68 +56 +87 +134 +62 +123 +30 +111 +156 +53 +81 +99 +37 +25 +113 +77 +89 +33 +136 +5 +20 +31 +149 +155 +157 +114 +108 +4 +138 +57 +47 +131 +55 +70 +41 +101 +49 +73 +126 +13 +64 +52 +129 +46 +104 +98 +38 +61 +6 +154 +36 +103 +144 +97 +14 +147 +109 +85 +58 +150 +127 +140 +8 +117 +22 +51 +12 +145 +3 +42 +88 +159 +19 +60 +78 +32 +148 +152 +2 +105 +11 +139 +45 +90 +9 +34 +15 +143 +59 +48 +120 +28 +151 +29 +122 +118 +7 +27 +153 +71 +91 +43 +116 +40 + +> +34 +1 -0.43 +10 0.34 +11 0.28 +14 0.28 +15 0.28 +16 0.66 +17 0.71 +18 -0.14 +19 -0.18 +2 -0.68 +20 0.03 +21 -0.15 +22 -0.15 +23 0.08 +24 -0.15 +25 0.08 +3 -0.68 +33 0.4 +34 0.4 +35 0.4 +36 0.5 +37 0.15 +38 0.15 +39 0.15 +4 -0.68 +40 0.15 +41 0.15 +42 0.45 +43 0.45 +5 -0.65 +6 -0.57 +7 -0.57 +8 -0.53 +9 -0.53 + +> +6.2 + +> +14 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 donor +3 5 6 16 anion +6 10 11 12 13 14 15 rings +6 20 21 22 23 24 25 rings + +> +25 + +> +4 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +10 + +> +001B617B00000001 + +> +69.5883 + +> +71.134 + +> +10595046 47 18260269676847310276 +10803635 8 18341327825324139431 +11135609 149 15793395364637434674 +11135609 99 18058163935447945374 +11315181 36 16630525141765043737 +11524674 6 17203326711055562239 +11796584 16 18272088275646882718 +12236239 1 17894632530595310452 +12616971 3 17894911815333697088 +12969540 114 15140673700589332536 +13167823 11 18260546714900926680 +13690498 29 18335980969346031135 +14251751 18 18343578573197988810 +14251752 14 18335981991574504242 +14251757 5 18336549437953132858 +14528608 73 17894633665078456892 +15183329 4 18187364311988625508 +15250474 111 18187912959501238714 +16990350 14 16687958921869602760 +16992828 155 17243011250766920165 +17780758 139 17346606300179847931 +17844677 252 18343864433183925704 +17870717 6 18343301466134465861 +18927931 339 18411983580986946359 +20281389 69 11818994089439417596 +21033648 144 15936980755268983166 +21307412 95 18197203958064547143 +21623969 137 16415483761859342068 +220451 1 18335707113699293376 +22393880 68 18410569604749091504 +23081809 10 17676206849915674136 +23198884 109 17240484693103692497 +23402539 116 17749108876856567884 +23559900 14 18270387390819283672 +25122255 55 17917721171452033822 +2838139 119 16515402984893114388 +3004659 81 18333729084023260218 +314173 85 16343704322435308352 +4015057 19 17313677052499837044 +44062 13 18342172288956501799 +484985 159 17917719028448294179 +497634 4 16660364801122216675 +531348 171 18262516992066090635 +559249 180 18412257312137531015 +59755656 520 16298673806429084089 +6437827 68 18341047437191127598 +7495541 125 18272930553357325456 +7970288 3 17833548273484051355 + +> +461.66 +17.58 +2.56 +1.31 +23.55 +1.17 +-0.07 +4.25 +4.19 +-4.8 +0.47 +0.3 +0.12 +-1 + +> +981.935 + +> +254.1 + +> +2 +5 +10 + +$$$$ +1615267 + -OEChem-09031415243D + + 14 14 0 1 0 0 0 0 0999 V2000 + -1.7583 1.4761 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5814 0.0098 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5743 -1.0722 0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5221 1.0910 -0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8246 -0.7340 0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7811 0.7424 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6814 -1.5285 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3676 0.0154 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1381 -0.8564 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9503 -1.9921 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6092 -2.6011 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7323 -1.2319 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3708 -1.3695 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8233 2.0213 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 8 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 +M END +> +1615267 + +> +0.4 + +> +1 + +> +9 +1 -0.57 +10 0.37 +14 0.37 +2 -0.57 +3 -0.73 +4 -0.49 +5 0.36 +6 0.57 +8 0.69 + +> +0.6 + +> +5 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +5 3 4 5 6 8 rings + +> +8 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0018A5A300000001 + +> +11.535 + +> +25.443 + +> +137420 1 13002432714635623417 +16714656 1 18410862040044433061 +18185500 45 18335416885020129019 +20096714 4 18191590748280165320 +21040471 1 18266456494999673848 +23552423 10 18260272923684408254 +29004967 10 17906171011712240651 + +> +142.94 +2.51 +1.53 +0.66 +1.05 +0.21 +0 +-0.35 +-0.32 +-0.85 +-0.06 +-0.09 +-0.09 +-0.16 + +> +290.977 + +> +85.2 + +> +2 +5 +10 + +$$$$ +1550239 + -OEChem-09031415243D + + 24 24 0 1 0 0 0 0 0999 V2000 + -2.6309 1.1552 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7728 0.8786 1.2260 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.8178 0.4264 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2658 -1.0123 0.0397 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.4955 0.1585 -0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6924 -0.8217 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4935 1.3148 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8835 0.6869 -0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2458 -0.9608 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3011 -2.3495 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8247 0.5239 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6412 -0.1236 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3940 -1.3406 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7200 -1.2615 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3544 1.9522 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3538 1.9638 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4394 0.9552 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5582 0.0283 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9517 -1.7131 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7550 -1.2202 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3304 -2.4274 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3194 -3.1439 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2797 -2.3942 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7177 2.1196 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 +M CHG 2 2 -1 4 1 +M END +> +1550239 + +> +0.4 + +> +2 +4 +3 +1 + +> +11 +1 -0.68 +10 0.5 +11 0.91 +2 -0.9 +24 0.4 +3 -0.9 +4 -1.01 +5 0.4 +6 0.5 +8 0.28 +9 0.5 + +> +2 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 cation +3 2 3 11 anion +5 4 5 6 7 8 rings + +> +11 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0017A79F00000002 + +> +35.9038 + +> +35.574 + +> +12423570 1 13020800142303432183 +13024252 1 15719942661282154814 +137420 1 11504429189514962719 +16945 1 18265323087637645455 +20645464 45 18129648833454441856 +20653085 51 17561093522040706072 +21040471 1 18409441501133616436 +23235685 24 18260271832324774413 +29004967 10 15051732048770836894 +369184 2 16558474204804845172 +5084963 1 18041543789488008222 +68250623 7 18260544494050017515 + +> +203.79 +2.93 +1.8 +1.14 +0.43 +0.95 +-0.42 +-1.31 +0.11 +-0.19 +0.15 +0.13 +0.13 +0.01 + +> +404.014 + +> +123.4 + +> +2 +5 +10 + +$$$$ +1548971 + -OEChem-09031415243D + + 55 57 0 1 0 0 0 0 0999 V2000 + 2.5461 -4.5729 0.7110 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5721 4.0945 0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5219 0.5595 1.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9936 0.3211 -2.2459 O 0 5 0 0 0 0 0 0 0 0 0 0 + 6.2016 0.8030 -1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5066 1.1893 0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7660 2.6023 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3452 0.5326 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4340 0.3001 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4882 -0.7820 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8167 -0.9516 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2446 1.2849 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0715 3.3237 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8622 2.8385 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4461 -1.7611 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7584 0.5059 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5555 -2.0532 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7859 2.7375 0.7944 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1728 2.2993 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6523 1.9323 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4940 0.8179 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4715 -0.6015 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8814 -1.8621 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4354 -2.0027 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3187 -2.4676 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8527 0.4166 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4465 -2.9529 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6924 -3.4177 1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5751 -3.6605 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0240 0.5267 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8635 3.0687 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1507 1.3162 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0411 3.0687 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0741 4.4078 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3044 3.1055 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6566 2.2750 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8992 3.9007 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8626 2.5659 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2533 1.4668 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1104 -3.0427 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7688 2.7211 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9233 2.9313 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2518 2.5253 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5614 1.9019 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7249 0.1739 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5028 -0.4763 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4561 -2.7081 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3501 -1.4588 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9985 -2.2905 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6379 1.0051 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0606 -0.6269 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1348 -3.1410 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7929 -3.9686 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6323 4.1434 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6142 0.6493 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 29 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 54 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 55 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 30 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 20 2 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 24 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 49 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 52 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 53 1 0 0 0 0 +M CHG 1 4 -1 +M END +> +1548971 + +> +1 + +> +1 +19 +42 +11 +17 +26 +35 +41 +36 +22 +15 +16 +44 +45 +37 +21 +46 +25 +10 +38 +33 +2 +30 +9 +31 +7 +32 +29 +4 +20 +14 +12 +13 +28 +3 +5 +40 +34 +8 +24 +43 +23 +39 +18 +6 +27 + +> +38 +1 -0.19 +10 -0.05 +12 -0.11 +15 0.05 +16 -0.15 +17 -0.15 +18 0.42 +2 -0.68 +20 -0.29 +21 0.28 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.11 +27 -0.15 +28 -0.15 +29 0.19 +3 -0.68 +30 0.91 +32 0.15 +39 0.15 +4 -0.9 +40 0.15 +44 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.9 +52 0.15 +53 0.15 +54 0.4 +55 0.4 +6 0.05 +7 0.26 +8 -0.2 +9 -0.15 + +> +8 + +> +12 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 cation +3 4 5 30 anion +3 7 13 14 hydrophobe +5 6 8 9 10 11 rings +6 15 24 25 27 28 29 rings +6 9 11 16 17 22 23 rings + +> +30 + +> +2 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0017A2AB00000001 + +> +72.5049 + +> +61.044 + +> +10190108 129 18265354931358557075 +10670039 82 18409452488129646676 +10693767 8 17557687355984076295 +11578080 2 17678440979896079991 +12788726 201 18198904910050445848 +13140716 1 18195806499853414545 +13583140 156 17175192197339417073 +13761468 95 15811747059392002894 +14251757 17 17775013366453818948 +14394314 77 18339920395503297888 +14931854 50 18411990152518901366 +15163728 17 17168686562825655287 +15420108 30 17483422745466574433 +16067690 210 15575261091669461613 +16752209 62 18410854395356334168 +17627616 140 18263365798348330034 +19591789 44 17979341281927583923 +20905425 154 18271799064990784907 +22393880 68 18272651216625403828 +22899556 105 18413110584252972423 +22907989 373 17828225498426267893 +23366157 5 18043804286679579299 +23559900 14 18128535058019210352 +25147074 1 18058439921223751649 +283562 15 18269547411892258105 +3298306 158 18409722967488834950 +460360 51 18045208350565158085 +474 4 18113620049581087150 +5265222 85 18263099815477658996 +59755656 215 18411975867441941101 +6138700 20 18411694383870202746 +9709674 26 18053666060109412664 + +> +581.65 +10.6 +5.19 +1.57 +3.48 +1.62 +0.21 +-3 +5.8 +0.97 +-1.68 +1.22 +0.18 +-1.38 + +> +1247.417 + +> +324.6 + +> +2 +5 +10 + +$$$$ +1548943 + -OEChem-09031415243D + + 49 49 0 0 0 0 0 0 0999 V2000 + -3.0720 -1.1978 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1878 2.8332 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4469 3.4844 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0435 -0.9878 0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1532 -2.7807 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3568 -3.4137 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1649 -2.9637 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6677 -3.1597 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3193 -0.8137 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3448 -2.3597 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9468 -1.6829 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1301 -1.4139 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3105 0.4304 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0471 1.2414 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5978 -1.0917 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1182 0.6898 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5052 1.6682 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4152 1.5683 1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3315 2.4221 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2414 2.3217 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3004 2.7488 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5191 2.4571 -2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0604 -3.2152 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3197 -1.7056 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4166 -3.0305 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2009 -4.4962 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0607 -2.5400 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3588 -4.0354 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5042 -3.5994 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6391 -3.6413 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4308 -1.2656 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5632 -2.7349 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9108 -1.0453 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8754 0.6149 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9609 0.7198 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9424 -1.4861 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4701 -0.6796 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7589 -2.1690 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5592 -0.6446 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0219 1.2064 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9665 1.1305 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2133 0.8952 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0405 1.3881 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8264 1.2398 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2410 2.5685 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7425 3.6089 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0349 2.8663 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5201 2.9009 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5401 1.3694 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 19 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 46 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 44 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 +M END +> +1548943 + +> +1 + +> +3 +106 +68 +76 +13 +99 +31 +145 +122 +165 +59 +195 +111 +16 +8 +180 +77 +67 +10 +163 +41 +185 +27 +95 +72 +4 +161 +160 +18 +187 +189 +62 +149 +146 +179 +172 +53 +150 +115 +102 +158 +118 +80 +159 +63 +69 +191 +206 +70 +205 +176 +46 +110 +167 +37 +74 +100 +39 +193 +129 +134 +147 +120 +131 +123 +197 +190 +154 +48 +96 +202 +33 +89 +148 +155 +75 +119 +113 +11 +58 +56 +200 +61 +170 +52 +17 +92 +142 +109 +64 +209 +40 +133 +90 +104 +30 +12 +85 +101 +152 +7 +87 +51 +201 +184 +78 +186 +23 +108 +32 +174 +38 +125 +82 +198 +73 +203 +65 +204 +135 +151 +91 +15 +49 +54 +1 +199 +66 +45 +114 +208 +196 +71 +127 +143 +171 +34 +105 +156 +169 +173 +43 +2 +107 +136 +14 +50 +97 +192 +84 +35 +175 +112 +124 +6 +24 +166 +139 +83 +140 +25 +181 +144 +5 +188 +26 +162 +137 +116 +21 +177 +164 +153 +47 +121 +20 +44 +138 +9 +168 +194 +19 +128 +29 +94 +117 +81 +28 +103 +98 +57 +132 +86 +55 +183 +93 +126 +182 +22 +141 +157 +130 +207 +178 +88 +60 +79 +36 +42 + +> +25 +1 -0.57 +10 -0.29 +11 0.57 +12 -0.29 +13 0.44 +14 -0.14 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.36 +20 -0.15 +21 0.08 +22 0.28 +3 -0.53 +32 0.15 +33 0.15 +36 0.37 +4 -0.73 +43 0.15 +44 0.15 +45 0.15 +46 0.45 +7 0.14 +8 0.06 +9 0.14 + +> +10 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +3 9 15 16 hydrophobe +5 5 6 7 8 10 hydrophobe +6 14 17 18 19 20 21 rings + +> +22 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0017A28F00000003 + +> +38.9222 + +> +35.52 + +> +10454371 7 18198083516016544652 +10670039 82 18337403656273876334 +1100329 8 18342184400943715843 +11513181 2 17772761704411663310 +12156800 1 16592755787616024334 +128993 33 17121706414755378323 +13122387 1 17186726013721449914 +13615921 28 18058171819920295031 +13773456 30 17396684403649704604 +14081887 123 18272363123483833274 +14117953 113 18192154789403271692 +14840074 17 18043840643624985068 +19930381 70 16608292685701878960 +20600515 1 18337965574732903118 +20765182 5 18410300220369141246 +20771845 171 17174906749851266863 +20905425 154 17622461848738017143 +238 59 16605455958776477503 +469060 322 18113626663835627506 +5282940 2 17827662540215273564 +70634741 139 15812876962066343468 + +> +430.16 +7.14 +5.31 +1.75 +11.15 +0.75 +0.73 +3.38 +-0.19 +-1.78 +0.26 +-1.03 +-1.84 +-0.57 + +> +857.085 + +> +255.4 + +> +2 +5 +10 + +$$$$ +1548887 + -OEChem-09031415243D + + 42 44 0 1 0 0 0 0 0999 V2000 + -6.0158 -0.1468 -0.5535 S 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8176 -4.2629 0.1823 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4240 0.4621 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5391 0.5893 -1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7404 0.0925 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9129 0.5542 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0900 -0.6598 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0879 1.6224 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7112 1.1605 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7387 -0.3019 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3880 0.4854 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3911 1.9134 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4697 -1.9941 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2509 -1.2584 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4392 3.0672 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7627 1.4106 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4786 -2.9665 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1303 -2.6016 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0773 0.5217 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 1.2534 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 1.1039 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3452 0.4641 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5627 0.7772 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8282 0.6276 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6159 -1.9135 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6883 -0.4187 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7396 1.3438 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3247 2.9976 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5061 -2.2961 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3011 -1.0475 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5172 3.2211 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9545 3.5203 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1209 3.6078 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6229 -3.3751 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6633 1.4935 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1366 1.2260 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9514 0.6548 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4154 0.3860 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9030 0.4813 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9916 -2.1148 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5488 -2.4757 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0954 -2.2156 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 2 0 0 0 0 + 1 22 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 34 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 36 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 38 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 +M END +> +1548887 + +> +0.8 + +> +1 +5 +4 +2 +3 + +> +34 +1 0.24 +10 0.03 +11 0.2 +12 -0.18 +13 -0.15 +14 -0.15 +15 0.14 +16 0.03 +17 0.19 +18 -0.15 +19 0.66 +2 -0.19 +20 -0.15 +21 -0.15 +22 0.06 +23 -0.15 +24 -0.15 +25 0.19 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.5 +4 -0.57 +5 -0.5 +6 -0.17 +7 0.03 +8 -0.14 +9 -0.03 + +> +4 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +3 3 4 19 anion +5 6 7 8 9 10 rings +6 16 20 21 22 23 24 rings +6 7 10 13 14 17 18 rings + +> +25 + +> +0 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0017A25700000001 + +> +75.2409 + +> +35.661 + +> +10366900 7 18260832600614365497 +10693767 8 18059572434826726070 +1100329 8 18269832176307235840 +11089746 13 13190340179641063869 +11405975 8 11023810795778288221 +11488393 25 17916322549237803862 +11578080 2 17752196193933276709 +11963148 33 18260541260219764563 +12011746 2 18407762546851830000 +12236239 1 17561364002471039577 +12293681 25 17895776005772333275 +12596602 18 17131549552870481459 +12730499 353 18408324397430539905 +12788726 201 17346038871234725289 +13009979 54 17414713172502827682 +13140716 1 18268420407862114512 +13257819 37 18262253195934679382 +13383665 225 17678472874323967317 +13402501 40 18260832618115884155 +13583140 156 16732989730122454424 +13836976 161 18261114092881552564 +13862211 1 18411697660966971608 +13911987 19 18262256498564323100 +14617045 38 18410294718458077591 +14787075 74 18334012778722791267 +14790565 3 18265615579237450149 +14863182 85 18409451366726515862 +15537594 2 18273490170257661871 +19591789 44 18266462186147832778 +20028762 73 18129657629162751743 +20511986 3 12757424007765676413 +21054139 6 18341046401760702239 +21197605 99 18194122043887944099 +21267235 1 18272092725227778569 +21344244 181 17917445211145156198 +21521721 280 18341054115865143240 +21618674 57 12751519591590562853 +21781051 124 18187939391035809850 +221490 88 18121493566416245863 +22393880 68 18343294860380182885 +22956985 138 17681819727610682026 +23559900 14 17977929199337744739 +23569917 315 18410294684283969042 +23569943 247 17557724477376164622 +239999 70 18131353028752780660 +3178227 256 18410580608049382232 +335352 9 18411140264754404108 +33824 294 18410005524960737211 +350125 39 18337670926880485440 +4325135 7 17967813851449854525 +484989 97 18265340688593219418 +58260988 647 16558209107240139358 +59755656 215 18410294722331214063 +6669772 16 18270394010212686332 + +> +493.46 +12.77 +3.16 +1.09 +9.04 +2.93 +-0.26 +-0.63 +-2.32 +-2.05 +0.4 +0.2 +-0.32 +-0.3 + +> +1064.443 + +> +276.7 + +> +2 +5 +10 + +$$$$ +1349907 + -OEChem-09031415243D + + 13 13 0 0 0 0 0 0 0999 V2000 + -2.2486 -0.8433 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0190 0.7909 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4221 -1.4165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6323 -0.4711 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3831 0.5701 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5619 2.1175 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6186 -0.7476 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0896 1.3843 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2278 2.6508 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6528 2.0700 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2254 2.6526 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3265 -2.4244 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5570 -1.2760 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 12 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 13 1 0 0 0 0 +M END +> +1349907 + +> +0.4 + +> +1 + +> +10 +1 -0.38 +12 0.37 +13 0.15 +2 -0.47 +3 -0.54 +4 0.5 +5 -0.04 +6 0.3 +7 -0.04 +8 0.15 + +> +0 + +> +3 +1 1 acceptor +1 3 donor +5 2 3 4 5 7 rings + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0014991300000001 + +> +25.7066 + +> +15.223 + +> +18185500 45 18341613775762481823 +20096714 4 17690281933652417059 +21040471 1 17113820146256782373 +23552423 10 18044667395007592286 +29004967 10 18336266850611092811 + +> +137.94 +2.31 +1.85 +0.61 +1.14 +1.04 +0 +-0.71 +0 +-0.11 +0 +0.04 +0 +0 + +> +266.307 + +> +86 + +> +2 +5 +10 + +$$$$ +933171 + -OEChem-09031415243D + + 42 44 0 1 0 0 0 0 0999 V2000 + -0.3443 -0.0763 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0894 -2.2490 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9904 2.0117 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8533 0.0003 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0704 0.9985 -0.6979 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8383 -0.4361 -0.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9125 1.0999 0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5925 -1.1510 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6419 -0.1307 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3154 -0.6525 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3972 1.0417 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7538 -0.2512 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3815 1.4494 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3701 -1.1592 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8215 -0.8483 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2201 0.4464 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7270 -1.8643 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5838 0.7378 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0906 -1.5729 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5190 -0.2719 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1614 2.8779 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1801 -0.7535 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3138 2.0344 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1096 -2.0840 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6138 -1.3971 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6868 0.1097 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1855 -0.5198 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1280 -1.7083 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8087 -0.0846 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9043 1.9098 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2049 1.1308 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9551 -1.0493 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4535 1.3437 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5101 2.5147 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2205 0.9076 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5066 1.2423 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4055 -2.8801 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8084 -2.3688 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3478 -0.8176 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9215 2.4823 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2132 3.0097 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4946 3.8521 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 39 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 38 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 +M END +> +933171 + +> +0.8 + +> +1 +17 +29 +23 +11 +48 +36 +26 +31 +4 +30 +12 +44 +8 +20 +38 +32 +9 +35 +37 +10 +2 +16 +46 +42 +40 +22 +33 +18 +27 +45 +3 +47 +5 +41 +21 +25 +14 +39 +43 +28 +24 +6 +34 +7 +19 +15 +13 + +> +21 +1 -0.43 +12 0.28 +13 0.27 +14 0.63 +15 0.09 +16 -0.15 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.57 +20 0.08 +21 0.28 +3 -0.36 +36 0.15 +37 0.15 +38 0.15 +39 0.45 +4 -0.53 +5 -0.81 +6 0.27 +7 0.27 + +> +5.2 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +6 15 16 17 18 19 20 rings +8 5 6 7 8 9 10 11 12 rings + +> +21 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000E3D3300000001 + +> +68.0905 + +> +30.446 + +> +10366900 7 14996284738349927909 +10763959 59 18113338587810824540 +11089746 13 18410851071267671348 +11128504 68 17417812876180482713 +12107183 9 17620198632948660858 +12236239 1 18131350782527134494 +12403259 415 18259706704938932949 +12507557 5 18260550009056622005 +12616971 3 18202005412734124619 +128620 24 17703794708267042019 +13167823 11 18342458131730699863 +13583140 156 17894634755383153955 +13675066 3 17894635854841676511 +14251764 38 18113618941347877637 +14528608 73 18412261757027717076 +14848178 96 18268991058829424072 +15196674 1 18410011052504707509 +15239154 128 18412827984167915417 +15788980 27 18260267425783202619 +17834072 33 18412544331521505438 +17844677 252 18335708230079618789 +17959699 21 18336261263022398189 +18681886 176 18060414725553412298 +19433438 28 17894633660218948233 +19489759 90 16008749113197702099 +200 152 18271519819650753095 +21033648 144 18337665425375591308 +21033648 29 17530955891196192532 +21033650 10 16055785104005760034 +21065201 7 16081371825746823867 +21709351 56 18412540977231168886 +22854114 59 18040719155756860558 +23402539 116 17917710188766690966 +23402655 69 18343018865665398486 +23557571 272 17168154412230321331 +23559900 14 18339922602335960674 +2838139 119 17972303037763780693 +351380 180 18260829276356741552 +3545911 37 18335708251375211138 +4214541 1 18408604755826763511 +474 4 18410293601334076938 +5104073 3 18333452032361692123 +542803 24 17989489601846453627 +543368 44 17845654879730927849 +54446538 1 18342738524359528813 +633830 44 18059306370033949647 +67856867 119 18341885316753948872 +90127 26 18113903736597161555 + +> +403.71 +13.2 +2.16 +1 +0.72 +0.78 +0.03 +3.88 +-0.82 +2.2 +0.07 +-1.24 +0.2 +0.17 + +> +865.547 + +> +224.8 + +> +2 +5 +10 + +$$$$ +854019 + -OEChem-09031415243D + + 25 26 0 1 0 0 0 0 0999 V2000 + 3.3630 -0.9449 -0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5448 -0.2713 0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2125 -1.2396 -0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5328 0.7737 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1232 1.7938 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0055 0.9715 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4306 -0.1993 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8487 0.3050 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5956 -1.2677 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9851 0.9473 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0099 -0.7724 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2401 0.4958 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2992 -0.5917 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4827 1.2054 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7630 2.4925 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3796 2.3882 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8735 1.5407 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4423 0.5974 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4308 -1.9530 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6604 -1.8330 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7290 -0.7596 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9074 1.7992 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1706 -1.3202 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1435 0.9801 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2539 -0.9824 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 +M END +> +854019 + +> +0.6 + +> +1 +4 +2 +3 + +> +16 +1 -0.57 +10 -0.15 +11 0.16 +12 -0.15 +13 0.16 +2 -0.66 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +3 -0.62 +4 0.44 +6 0.06 +7 0.57 +8 -0.14 +9 0.3 + +> +1.8 + +> +4 +1 1 acceptor +1 3 acceptor +5 2 4 5 6 7 rings +6 3 8 10 11 12 13 rings + +> +13 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000D080300000001 + +> +30.2666 + +> +20.297 + +> +107287 299 16153430544965832930 +11031198 65 16877663456745272278 +12326174 3 16878767379489208000 +124424 183 15697437711182133688 +12932764 1 18187076261316907269 +14128692 85 18342177773614005368 +14993402 34 18411703153707851725 +15219456 202 14996281388222566314 +15775835 57 18334864938968203093 +16945 1 17530685398582596280 +18186145 218 17603598447327255404 +18522853 295 17775295975470655055 +19049666 15 15697172707468313177 +19422 9 18338528507495872583 +19786989 88 16443636790852250452 +20201158 50 15698005110716379479 +20279233 1 15769779043934772053 +20361792 2 18261380114359956814 +20645476 183 18334572452027849679 +23463225 33 18200318718826254094 +23552423 10 18339073925456095157 +23559900 14 17417816076832945038 +25 1 17312830372326246008 +369184 2 11887681662847171317 +5084963 1 17632864122379839929 +549884 4 18334860557927468196 +57812782 119 15482669057252071813 +7364860 26 17916581093373006080 +74978 22 18342735256279741821 +77492 1 18409451370989665561 +8030462 33 18113893862462229233 +81228 2 14475029270971240338 + +> +251.7 +5.06 +1.45 +1.24 +1.62 +0.15 +-0.12 +-0.75 +1.01 +-0.64 +-0.13 +-0.2 +-0.28 +-0.82 + +> +532.249 + +> +142.1 + +> +2 +5 +10 + +$$$$ +708857 + -OEChem-09031415243D + + 28 29 0 0 0 0 0 0 0999 V2000 + 3.4107 -1.3436 -0.6106 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4442 0.9678 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6399 -1.2703 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8414 0.5576 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0409 -0.7530 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0087 -1.7625 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4456 0.0161 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1683 2.3790 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0205 0.4185 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9056 -0.4493 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3098 -0.1774 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9131 0.9351 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3323 0.8354 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7379 -0.3535 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0979 0.4396 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5067 1.3179 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0537 -1.1342 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9261 -0.5883 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1228 -2.6879 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1646 -2.0161 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0602 2.9159 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4021 2.4987 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8228 2.8561 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1841 1.3997 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6289 -1.4069 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4037 1.7955 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0210 1.5968 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7503 -0.6881 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 +M END +> +708857 + +> +0.6 + +> +3 +7 +8 +4 +9 +2 +5 +1 +6 + +> +18 +1 -0.08 +10 -0.11 +11 -0.01 +12 -0.15 +13 -0.15 +14 -0.11 +2 -0.79 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +3 -0.7 +4 0.37 +6 0.25 +7 0.49 +8 0.37 +9 -0.14 + +> +2.8 + +> +3 +3 2 3 7 cation +5 1 11 12 13 14 rings +6 2 3 4 5 6 7 rings + +> +14 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000AD0F900000003 + +> +30.4133 + +> +15.223 + +> +10014705 185 18186516601166185597 +10608611 8 18413103948859951304 +10680689 15 18334301958759892146 +11615757 297 17132116870294063074 +13081056 2 18341894104167599264 +13167823 11 18187642479804043538 +13296908 3 18341895182077640582 +14325111 11 18411981356146251506 +15219456 202 18272371945019494454 +17834074 16 18413109446323105726 +18186145 218 18201446839658313498 +19141452 34 18201724002762548879 +1986462 14 18335422339807800260 +200 152 17346595274829714167 +20279233 1 18343306963639980566 +20510252 161 18341050735683384401 +20645477 56 18336267834369794941 +20645477 70 17703794665797670910 +21065201 7 18261108543883850986 +22182937 141 18127979598552200073 +22485316 2 18272088313932459686 +22943178 12 18343018865913207886 +2297311 6 18338529593879960108 +2306618 200 18272376339034925737 +23402539 116 18410003352023822575 +23402655 69 18202003227012385388 +23557571 272 18341057336847814100 +23559900 14 18340484478852921706 +3268164 11 17894903027672198549 +3545911 37 18412265025798541892 +4028521 119 18261103037656792773 +42 15 18408887330404733746 +4214541 1 18410856521285900688 +474 4 16516823639836782556 +5104073 3 18412262796721072186 +573450 72 18041829637010465018 +69090 78 18272085006765489375 +77779 3 18411983559406439082 +93112 12 18411138017784784252 +9709674 26 18411425020311240430 + +> +282 +9.59 +1.77 +0.72 +3.89 +0.38 +-0.01 +-0.65 +0.09 +-1.18 +-0.19 +0.11 +0.01 +0.82 + +> +573.334 + +> +165.3 + +> +2 +5 +10 + +$$$$ +689043 + -OEChem-09031415243D + + 21 21 0 0 0 0 0 0 0999 V2000 + 3.3190 -1.7785 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0965 0.8849 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5229 0.9658 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0902 -1.1869 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0725 -0.1250 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0350 -1.1270 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4630 1.2122 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3879 -0.7918 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7784 0.5453 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8160 1.5473 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3380 -0.4746 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3077 0.3952 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7095 -0.0669 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7426 -2.1734 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2423 2.0284 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1076 2.5925 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5669 -1.5038 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1467 1.4238 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2003 -1.3667 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1772 1.8522 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4698 0.7109 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 18 1 0 0 0 0 +M END +> +689043 + +> +0.6 + +> +1 +2 + +> +21 +1 -0.53 +10 -0.15 +11 -0.18 +12 -0.14 +13 0.71 +14 0.15 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.45 +2 -0.53 +20 0.45 +21 0.5 +3 -0.65 +4 -0.57 +5 0.03 +6 -0.15 +7 -0.15 +8 0.08 +9 0.08 + +> +2 + +> +6 +1 1 donor +1 2 donor +1 3 acceptor +1 4 acceptor +3 3 4 13 anion +6 5 6 7 8 9 10 rings + +> +13 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +10 + +> +000A839300000001 + +> +32.6032 + +> +30.506 + +> +10219947 1 18412265021176552998 +10980938 120 18410011044025373774 +11062470 55 18272089404869723785 +11471102 20 18408881823882016612 +12032990 46 18337392638943783110 +12346645 6 18342740710956779662 +12932764 1 17346587599786472741 +13380535 76 18335702796809125162 +14144814 61 18413108359780516017 +14251717 144 18408600379001959303 +14325111 11 18411419527205616253 +14576447 43 18199175373047286799 +15219456 202 18187636964628010213 +15442244 35 18267587905397049569 +15501101 241 18260266343403952092 +15536298 74 18342739607007733550 +18186145 218 17967811626635825739 +200 152 18272642477099887159 +20279233 1 17095241436537016995 +20645477 70 18410571747737792927 +20871998 22 18126004858715295510 +21501925 9 18337099090987966450 +22485316 2 18409164407287330639 +23402539 116 17274819164432577013 +23402655 69 18412259528330223461 +2748010 2 18192697961406879940 +449060 62 18411420635455053572 +4990 188 18060151950489470156 +5104073 3 18411419505725655379 +581208 293 18334855047668835764 +77779 3 18410857663947525075 + +> +244.06 +7.78 +1.51 +0.61 +5.93 +0.1 +-0.01 +0.08 +0.47 +-0.89 +0 +0.04 +-0.01 +-0.29 + +> +514.004 + +> +137.2 + +> +2 +5 +10 + +$$$$ +688020 + -OEChem-09031415243D + + 32 32 0 0 0 0 0 0 0999 V2000 + -2.6024 -1.3080 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2919 -1.1041 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8354 -0.2010 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0080 -2.5446 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5057 0.2166 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1585 0.1791 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6037 -0.6186 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5851 1.0835 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0982 -3.1892 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1361 -0.2108 -2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2379 1.0460 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9512 1.4982 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7544 0.8655 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9145 1.4072 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1529 2.8802 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7092 -3.0178 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0103 -2.6982 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6040 -0.1681 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1524 1.4453 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6358 -2.7715 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0926 -3.0373 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0814 -4.2664 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2953 -1.2860 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0908 0.0295 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7432 0.2991 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5223 1.3696 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7915 2.1732 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9400 1.5126 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7467 0.7744 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4087 3.1698 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2760 3.4582 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9876 3.1521 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 +M END +> +688020 + +> +0.6 + +> +1 +10 +16 +4 +14 +2 +15 +6 +9 +3 +12 +5 +11 +13 +7 +8 + +> +20 +1 -0.57 +10 0.14 +11 -0.15 +12 -0.15 +13 -0.14 +14 -0.29 +15 0.14 +18 0.15 +19 0.15 +2 -0.48 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.12 +4 0.3 +5 -0.14 +6 -0.15 +7 0.62 +8 -0.15 + +> +4 + +> +3 +1 1 acceptor +1 15 hydrophobe +6 3 5 6 8 11 12 rings + +> +15 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000A7F9400000001 + +> +57.5959 + +> +15.223 + +> +11471102 22 15068608418597147092 +12491281 212 18115034124898147076 +13132413 78 17549537414609666432 +13134695 92 17326884081029083157 +13294875 104 18125718985248559216 +13380537 58 18337396049110645964 +13464514 151 17844256120467315460 +13538477 17 17607799805505311170 +13764800 53 18410864256812391841 +13839132 238 18343301487282378188 +13898156 1 17388257011767915422 +14787075 74 15734873217792267172 +14817 1 9869521322401617718 +15775835 57 18260266347593820321 +16945 1 17984687068305666274 +17357990 137 17895205410476242668 +19837323 101 18190766269278363239 +20233049 118 17549832083583680581 +20344682 1 17343504710821209935 +20510252 161 18268147737473226489 +20671657 1 18123190100199628353 +21524375 3 18341609287516278861 +22802520 49 17703243835598432013 +23211744 41 17988074603395858991 +23402539 116 18126552659938976559 +23419403 2 16249774010563442983 +23526113 38 17772784656426813942 +23557571 272 17688604074914299996 +25 1 17702960148771586264 +25610 171 17907293608731158490 +305870 269 18335978666763389088 +3797600 57 16664628779881334849 +430814 3 16662648507720365108 +549884 4 17487621818885006097 +6442390 28 18268735907754249955 +6992083 37 17749656493866147010 +7364860 26 18053379903481010879 +77492 1 17315058098832451870 +81228 2 18051702327999647907 + +> +297.84 +4.41 +3.01 +1.57 +2.43 +1.86 +-0.49 +-4.14 +0.27 +1.38 +1.04 +-1.15 +0.08 +-0.08 + +> +605.675 + +> +173.8 + +> +2 +5 +10 + +$$$$ +673465 + -OEChem-09031415243D + + 46 48 0 1 0 0 0 0 0999 V2000 + 2.1767 -0.6303 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7255 1.1851 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6524 -1.4398 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0614 -2.3606 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8605 -1.7410 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2938 2.5746 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4914 -1.4858 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8072 0.5543 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5780 -0.3692 0.2747 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2273 0.3228 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8215 1.6591 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1210 -0.2322 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9006 -0.1679 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7103 0.7820 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4994 -0.5934 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1859 -1.0367 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0256 1.2565 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0735 0.3393 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6848 1.1801 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6176 1.6548 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7310 -0.9832 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4891 0.3807 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9172 -0.9069 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2097 -3.2087 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0709 3.2664 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5996 -0.8439 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1902 0.7446 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1251 1.1065 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8028 1.2431 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9763 2.3450 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7206 2.2788 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9795 0.4358 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2341 -0.7502 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1845 -0.9721 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8239 0.5001 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5317 -1.0640 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4699 1.9181 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7635 2.7144 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1288 1.2319 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8915 -1.3700 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6994 -3.2072 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3879 -4.2274 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0664 -2.8973 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7163 4.3006 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9686 2.8320 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1210 3.2823 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 35 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 21 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 21 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 25 46 1 0 0 0 0 +M END +> +673465 + +> +0.8 + +> +9 +33 +87 +86 +31 +56 +28 +59 +38 +84 +40 +92 +51 +90 +45 +81 +21 +17 +85 +34 +54 +65 +37 +15 +62 +73 +41 +13 +72 +80 +58 +49 +79 +63 +4 +20 +68 +48 +78 +67 +19 +5 +70 +88 +25 +23 +50 +10 +89 +27 +6 +47 +91 +22 +61 +44 +3 +36 +32 +55 +75 +66 +12 +8 +26 +71 +43 +16 +74 +2 +42 +77 +1 +14 +52 +29 +76 +83 +7 +24 +46 +64 +39 +11 +57 +69 +18 +82 +53 +30 +60 +35 + +> +27 +1 -0.36 +10 0.28 +13 0.08 +15 0.31 +16 0.08 +17 0.08 +19 -0.15 +2 -0.68 +20 -0.15 +21 0.4 +22 -0.15 +23 -0.01 +24 0.28 +25 0.28 +3 -0.68 +35 0.4 +36 0.4 +37 0.15 +38 0.15 +39 0.15 +4 -0.36 +40 0.15 +5 -0.28 +6 -0.36 +7 -0.57 +8 0.28 +9 0.28 + +> +6 + +> +11 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 6 acceptor +3 8 11 12 hydrophobe +5 5 18 21 22 23 rings +6 13 14 15 16 19 20 rings +6 7 14 15 17 18 21 rings + +> +25 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000A46B900000009 + +> +95.7627 + +> +55.987 + +> +10 15 18338225086080682128 +10050765 1 18194682554183331243 +10411042 1 17905327678316543531 +10595046 47 18334295379360552948 +10906281 52 18261692406064620003 +11315181 36 18187085065562332452 +11524674 6 16773798125366922159 +12107183 9 17684921406566397048 +12236239 1 17603584140706731138 +12390115 104 18271254819783897025 +12403259 415 18131342016678309920 +12516196 113 18272088322601483232 +12838862 33 18336247000058273109 +12916748 109 18408606963460942266 +13073987 5 18408601431717119106 +13140716 1 18192720162293267059 +13288520 33 18409448107357774509 +13402501 40 18413388748257185754 +13533116 47 17632300047720513230 +14790565 3 18410014329807457888 +15042514 8 18192433197932146731 +15196674 1 18337390431214457410 +16087824 20 18411415113161060135 +17844677 252 18342462547474207408 +17980427 23 17822302270574349501 +18681886 176 18337102466610877409 +19489759 90 17967249797336500977 +21033648 29 18059558205357175968 +21236236 1 18410573959740694329 +21267235 1 18335143146260843323 +21279426 13 18268995272038802102 +23402539 116 18341045310844342390 +23559900 14 18267859656557765953 +283562 15 18339361868590568753 +2916195 48 18343295977245551856 +3004659 81 18334576816273531634 +335352 9 18408320004560048773 +34797466 226 17775292703027770676 +350125 39 18409450310386418597 +3545911 37 18412263943973101004 +4073 2 18040439932308585578 +4214541 1 18409448068139118556 +4325135 7 18333733528976866516 +474229 33 18410292518775529974 +5104073 3 18263362499380716370 +59755656 215 18411136922347084567 +59755656 520 17167857595641713690 +9981440 41 18260554398455592699 + +> +474.29 +15.76 +2.74 +0.77 +17.92 +0.07 +-0.01 +3.06 +0.62 +-2.34 +-0.05 +0.55 +0.11 +0.5 + +> +1029.673 + +> +261.2 + +> +2 +5 +10 + +$$$$ +667477 + -OEChem-09031415243D + + 42 44 0 0 0 0 0 0 0999 V2000 + -2.6616 -0.8316 1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4813 1.0908 0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2852 0.3647 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0253 -1.0929 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6513 0.9537 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5727 -1.8957 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2041 0.6600 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7974 1.1663 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1178 1.6089 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4059 -1.2564 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7055 0.3428 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7324 -1.6867 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3519 -3.2788 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9402 2.1402 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9877 0.9190 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9492 -3.0648 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4087 -3.8593 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2143 2.7119 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2394 2.1007 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3549 1.9754 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9953 0.9317 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5176 0.6033 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3029 -0.3275 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6803 2.2463 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0855 2.6142 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7436 1.6981 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6233 -1.9877 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8772 -0.4341 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1362 -1.0961 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7729 -3.9132 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1776 2.6343 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8031 0.4428 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5324 -3.5196 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5753 -4.9326 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4041 3.6263 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2342 2.5354 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4248 2.9764 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3651 1.5564 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9890 2.0758 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0675 0.7008 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8653 1.8350 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5385 0.0794 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 +M END +> +667477 + +> +0.6 + +> +1 +4 +12 +13 +11 +10 +3 +5 +9 +7 +8 +2 +14 +6 + +> +30 +1 -0.36 +10 0.42 +11 0.08 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 0.27 +21 0.27 +24 0.15 +29 0.15 +3 -0.06 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 0.03 +5 0.03 +6 -0.14 +7 0.14 +8 -0.29 +9 0.27 + +> +3.4 + +> +5 +1 1 acceptor +1 2 cation +6 4 6 12 13 16 17 rings +6 5 11 14 15 18 19 rings +7 1 3 4 5 6 10 11 rings + +> +21 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000A2F5500000001 + +> +81.796 + +> +25.389 + +> +10764073 3 14134921620996371901 +107951 10 17895486868763746602 +1100329 8 16827002058579462376 +12788726 201 17979329156955611666 +13004483 165 17548406463753160114 +13140716 1 18264208019480067970 +13540713 4 17898580770236237273 +13681431 1 17553480280312933398 +15042514 8 18047758379632852219 +15230672 131 18335989697637786462 +15664445 248 17193484741820273767 +17980427 23 17603873338050841933 +18915476 22 18128828451566545079 +21033648 29 18272358811342618712 +21524375 3 18412823611817277173 +21731228 192 18410854382244455288 +22182313 1 17897461510264236913 +22224240 67 18341613746177960361 +23402539 116 18194680591335953623 +23419403 2 17980518626425248739 +23559900 14 17971770877491348686 +23598288 3 18044943613139160932 +23728640 28 18265606766175321698 +2748010 2 18117871882942253899 +3298306 158 18339928117437472062 +3380486 77 17117494705422218463 +3729539 64 18055091878110160374 +5265222 85 18264224668028627140 +532947 4 18269840805244901022 +6138700 20 18124036724691567134 +633830 44 17560815290054616520 +7364860 26 18050567348573892583 +81228 2 17693074667290537818 +90316 7 17832997417661858026 +9862522 239 18408880771762715514 +9981440 41 18409163286258928849 + +> +421.32 +8 +4.18 +1.31 +7.89 +3.94 +-0.12 +-9.87 +-1.47 +0.14 +0.64 +0.2 +0.35 +1.89 + +> +906.383 + +> +231.4 + +> +2 +5 +10 + +$$$$ +667476 + -OEChem-09031415243D + + 38 39 0 0 0 0 0 0 0999 V2000 + -3.9398 2.9039 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9398 2.9039 0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6861 -1.6066 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6862 -1.6066 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5460 -0.4135 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5461 -0.4135 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2476 -2.6639 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2473 -2.6642 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5629 0.5579 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5631 0.5578 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3066 -0.3072 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3067 -0.3072 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3729 1.6803 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3730 1.6802 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1164 0.8152 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1164 0.8153 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1496 1.8090 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1497 1.8090 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6428 -2.7746 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6426 -2.7751 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6470 -3.5591 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6466 -3.5594 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9641 0.4685 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9643 0.4684 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2882 -1.0745 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2884 -1.0745 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3900 2.4472 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3900 2.4471 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7191 0.9098 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7190 0.9100 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6059 -2.9796 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2630 -1.8880 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1500 -3.6151 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1498 -3.6154 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6056 -2.9804 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2628 -1.8885 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8394 3.4870 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8394 3.4869 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 9 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 10 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 +M END +> +667476 + +> +0.6 + +> +1 +3 +2 + +> +32 +1 -0.53 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 0.08 +19 0.14 +2 -0.53 +20 0.14 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.03 +30 0.15 +37 0.45 +38 0.45 +4 -0.03 +5 0.03 +6 0.03 +7 -0.29 +8 -0.29 +9 -0.15 + +> +3 + +> +6 +1 1 donor +1 19 hydrophobe +1 2 donor +1 20 hydrophobe +6 5 9 11 13 15 17 rings +6 6 10 12 14 16 18 rings + +> +20 + +> +0 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000A2F5400000001 + +> +64.5628 + +> +30.446 + +> +10162869 55 17763771058827259755 +10165383 225 17761825840885487629 +11221954 11 18410571790423195363 +11640471 11 18338502101762974432 +12633257 1 17970044700565985986 +13134695 92 17908422450833160406 +13140716 1 18408325466851341234 +13149001 5 18123493599436895503 +13294875 104 17898006832944252322 +13464514 151 18269846332772339230 +13764800 53 18339931531472073235 +14223421 5 18337401537910448083 +14250199 8 18056477253580015365 +14614273 12 18268441311172551219 +14713325 29 16887288715348937814 +14787075 74 18341323475303029353 +15295992 7 18191882123541504979 +15490181 8 18410852153003642694 +15852999 172 18337655477835817787 +16945 1 18125164822730069466 +17980427 23 17910917354406696314 +18186145 218 18119806920301135165 +18981168 100 18338817657299748199 +19765921 60 18268694053281996073 +20510252 161 18122065565833890794 +20600515 1 17903376818228890510 +21041028 32 16533983288035287891 +21524375 3 18338782477222451267 +22907989 373 18047188845478514837 +23557571 272 17970361510091609735 +23558518 356 18259989296707711851 +23559900 14 18200868479562609914 +2748010 2 18338813272222834038 +3060560 45 17905039258102707151 +3250762 1 18338535078517007619 +350125 39 18266481899784405922 +4340502 62 18261671490138325813 +474 4 18338788997310088169 +49207404 50 18189920646611830777 +6049 1 18266481886820408679 +633830 44 18196083349235068061 +7097593 13 17749934614447266778 +7364860 26 18058163925875951590 +81228 2 17897186778101656563 +84936 182 18199739267666750641 +90316 7 17689716784686679730 +9709674 26 18412544297293921783 +9981440 41 18200010958844767130 + +> +399.85 +6.32 +3.76 +1.4 +0 +0.88 +0 +-4.75 +0 +0 +0 +0 +0.38 +1.77 + +> +858.185 + +> +222.6 + +> +2 +5 +10 + +$$$$ +659840 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + 3.2095 2.3741 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2436 0.3465 -0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6908 0.1424 -0.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4261 0.9924 0.5258 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0207 -1.3471 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7603 -0.1088 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5422 -0.3406 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5382 -0.5153 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7404 0.1509 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9665 -0.0899 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9329 0.7229 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5271 -1.5955 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2501 -0.7591 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0263 -0.2443 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8390 -1.1123 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5776 0.8720 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2077 -0.8631 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9462 1.1212 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7612 0.2536 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0124 0.4819 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1026 0.8078 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5944 -1.9539 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6758 -1.7685 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2241 0.4234 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8963 -1.1812 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6818 -1.4263 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9073 0.0238 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3938 -1.6030 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0777 -0.2283 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9262 1.2337 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1131 0.9789 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4663 -0.6331 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4225 1.2982 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3632 1.0961 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9202 -1.3527 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7310 -2.6587 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9554 -1.0939 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3313 -0.9158 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5422 2.5550 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4194 -1.9843 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9840 1.5920 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8422 -1.5379 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3771 1.9943 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8266 0.4487 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 39 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 41 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 44 1 0 0 0 0 +M END +> +659840 + +> +0.6 + +> +1 +25 +24 +28 +29 +5 +27 +12 +31 +35 +33 +15 +26 +16 +23 +14 +3 +34 +40 +19 +7 +20 +38 +17 +21 +37 +8 +30 +4 +41 +6 +10 +13 +36 +11 +18 +22 +9 +32 +39 +2 + +> +19 +1 -0.68 +14 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +3 0.27 +39 0.4 +4 0.28 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +6 0.27 +7 0.27 +8 0.14 + +> +4.4 + +> +6 +1 1 acceptor +1 1 donor +1 2 cation +6 14 15 16 17 18 19 rings +6 2 6 7 8 9 10 rings +6 3 4 5 11 12 13 rings + +> +19 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000A118000000001 + +> +42.5762 + +> +30.447 + +> +10090160 65 17418093187273823623 +11045977 3 18334577962069619523 +11287383 113 18409731780914655219 +11401426 45 15195564598260859855 +11405975 8 18408605872402047307 +12107183 9 17620760487701219979 +12236239 1 17060335219125116358 +12507560 40 18408603664836375365 +12553582 1 15140958474027060447 +12616971 3 17846493751014800693 +12670546 56 18340486668848399585 +13167372 99 17917154892656423465 +13533116 47 16630249109023808046 +13583140 156 18271243923520185323 +13675066 3 18260551142912066535 +13760787 5 17275105024512504229 +14341114 176 18409453587134858856 +14573314 32 18260548892175136583 +15188451 53 17822571728749763987 +15348495 7 18335424612088145257 +15788980 27 18343018895756413351 +17349148 13 16702025257426667634 +17834072 33 18343580771962891863 +17844677 252 18408047307784652585 +1813 80 15864073156595528710 +18186145 218 17676480657426130557 +18222031 100 15936408974520052599 +19026448 4 18407761443266592615 +19141452 34 18113338639039357603 +19433438 28 18259984877349556537 +19489759 90 18113899351831223673 +200 152 17917990551188655473 +204376 136 17418096529180360223 +20645477 56 18335136518593230805 +20645477 70 18201723916472806518 +21033648 29 18341596110667865457 +21267235 1 18059300873103577574 +23402539 116 18412539916880408477 +23536379 177 18408885114043217307 +23557571 272 17749111041657001839 +23559900 14 18408886252288710976 +23622692 88 17775283855415837350 +239999 70 18409733941848110046 +26918003 58 18413108359495939394 +2767999 5 16056878026721173875 +300161 21 17132108048214985014 +314173 85 16732699458904638975 +351380 180 18413106152041043565 +351380 3 14851604384101513425 +3545911 37 18272371992522467496 +4072396 5 16773795857602791198 +42 15 18260832591934428527 +4214541 1 18334295353585493929 +4340502 62 18413389843126212866 +4990 188 17967535644690295130 +5104073 3 18334861636307015137 +5374978 207 17418374679868025802 +542803 24 17676490557367887364 +5924683 9 18268989959491954055 +59755656 215 17604144835739499539 +7495541 125 17846215630813775555 +8272917 22 18273498962045199566 +9971528 1 17603307072129239300 + +> +380.16 +13.34 +1.42 +1.14 +3.93 +0.3 +0.19 +-0.4 +-2.39 +-1.08 +-0.07 +0.11 +-0.07 +1.01 + +> +794.798 + +> +213.4 + +> +2 +5 +10 + +$$$$ +657345 + -OEChem-09031415243D + + 43 43 0 0 0 0 0 0 0999 V2000 + -0.0639 1.9404 -1.3106 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4834 0.5885 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3146 -1.7421 -1.4777 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.4401 -1.9571 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9927 -2.1698 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7950 0.8192 -0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9304 0.2433 1.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5263 -1.6934 -1.2181 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.1819 -1.0742 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7793 0.2290 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3274 1.8089 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9571 2.4162 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4525 1.2067 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5096 2.2326 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5786 2.8373 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3595 2.1297 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5927 -2.5792 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8569 -3.2942 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5378 -0.0940 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8968 -1.3036 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6905 -0.5440 2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6678 -1.2793 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2479 -0.9908 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4879 2.0888 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0504 3.5069 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4924 1.1850 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1966 2.9129 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3231 3.8582 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6736 3.1638 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7639 2.0565 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2394 2.7396 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4494 -3.4005 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2378 -2.9188 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9412 -1.7693 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6481 -3.6881 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7328 -4.1093 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9120 -3.0011 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5312 0.5254 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6392 1.1638 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5098 -2.0527 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1731 -1.4789 3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6865 -0.7704 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8165 0.0153 3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 38 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 +M CHG 2 3 -1 8 1 +M END +> +657345 + +> +1 + +> +1 +35 +16 +107 +144 +106 +100 +82 +36 +10 +56 +62 +136 +160 +147 +148 +151 +68 +138 +29 +41 +85 +3 +22 +14 +70 +135 +158 +114 +157 +67 +33 +130 +80 +122 +58 +143 +43 +152 +90 +163 +46 +110 +83 +76 +66 +51 +23 +61 +126 +24 +156 +32 +149 +125 +97 +5 +31 +116 +37 +96 +139 +146 +75 +42 +27 +78 +71 +13 +87 +150 +77 +161 +64 +115 +94 +153 +30 +81 +120 +34 +21 +101 +159 +57 +118 +121 +39 +128 +119 +141 +7 +59 +69 +89 +124 +28 +72 +47 +154 +155 +99 +105 +8 +38 +129 +140 +48 +74 +55 +11 +63 +44 +88 +17 +25 +53 +134 +145 +111 +102 +50 +133 +95 +108 +93 +91 +112 +84 +18 +9 +20 +131 +19 +52 +123 +117 +45 +92 +54 +137 +26 +6 +4 +103 +73 +40 +109 +49 +60 +86 +127 +2 +113 +104 +98 +65 +142 +15 +79 +162 +132 +12 + +> +26 +1 -0.46 +10 -0.04 +11 -0.04 +12 0.41 +13 -0.15 +14 -0.15 +15 0.23 +16 0.37 +17 0.27 +18 0.27 +19 0.2 +2 -0.28 +20 0.05 +21 0.37 +26 0.15 +29 0.15 +3 -0.52 +38 0.4 +39 0.4 +4 -0.52 +40 0.15 +5 -0.81 +6 -0.87 +7 -0.87 +8 0.84 +9 0.45 + +> +10 + +> +10 +1 2 acceptor +1 3 acceptor +1 3 anion +1 4 acceptor +1 5 cation +1 6 cation +1 6 donor +1 7 cation +1 7 donor +5 2 10 11 13 14 rings + +> +21 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000A07C100000001 + +> +44.616 + +> +50.883 + +> +10928967 22 18341621459300732278 +11552529 35 18202280307816208641 +12422481 6 18195269740684768377 +12553582 1 18261677094079422464 +12596602 18 17274823614234837480 +12633257 1 17704083910148816585 +13103583 49 17704080576879499248 +13255334 9 18189338970479464808 +13551218 46 18410020927188175433 +14100547 121 18130785646862549871 +14251757 17 17023178370547399313 +15537594 2 18339938089897845980 +20621476 51 18200299018027545319 +20775530 9 18334858260552254322 +21315759 227 17458349688073991939 +21673915 165 18412257363634869244 +221490 88 18189340078760459664 +23379529 103 18053103918063556414 +235170 7 15647051594385832248 +3737641 26 18409459080820030084 +4283 87 18262791857478652906 +5486654 36 18120099385872842272 +7064713 232 17632581530648608059 +9709674 26 18187088334449079040 + +> +398.49 +11.93 +3.93 +1.67 +0.63 +0.61 +0.44 +7.92 +2.69 +-3.08 +-1.04 +3.46 +0.78 +-0.89 + +> +777.133 + +> +243.5 + +> +2 +5 +10 + +$$$$ +657298 + -OEChem-09031415243D + + 21 21 0 0 0 0 0 0 0999 V2000 + 2.2642 -2.6325 0.1699 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1387 2.3532 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1238 -1.0910 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1293 0.0398 0.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0130 0.0059 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5508 0.1021 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8517 -0.0498 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0860 1.2725 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3366 -0.1216 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4707 -1.1692 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5394 1.2907 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3214 0.8736 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2143 -0.8720 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5725 -0.9254 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6636 0.8360 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4003 -1.9532 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4237 2.2249 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5683 -1.0150 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6591 0.7576 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9219 -0.1629 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1238 0.0082 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 11 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 +M END +> +657298 + +> +0.4 + +> +1 +9 +5 +8 +4 +3 +7 +6 +2 + +> +12 +1 -0.38 +10 0.5 +11 0.62 +16 0.37 +17 0.15 +2 -0.57 +21 0.37 +3 -0.54 +4 -0.49 +5 0.14 +6 -0.03 +8 -0.14 + +> +2 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +1 9 hydrophobe +6 3 4 6 8 10 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +000A079200000001 + +> +11.312 + +> +30.488 + +> +1 1 18338232786139060548 +10980938 120 18412262869667001985 +12346645 6 18413107281543323197 +12932764 1 18411422812976936853 +15501101 241 18261115157943504869 +15775835 57 18058734744331109617 +161256 15 18335138661375911676 +16945 1 18411125944484028732 +170605 34 18059302087898840301 +17841504 4 18337392626037619899 +20339313 130 18200036122963409694 +20645477 70 18408877422295243639 +20708731 107 18261121763518849094 +20871998 184 17552906339802160366 +20871998 22 18054511309541559198 +21040471 1 17977941620631142900 +2748010 2 17979898442111719702 +3071541 250 18267875982202782982 +528862 383 18410569604311273979 +54173680 148 17545882629247834450 +581208 293 18337386145100677711 +7364860 26 18413671309681319702 +81228 2 17331389875342348808 + +> +214.39 +5.29 +2.28 +0.72 +6.28 +0.06 +0.02 +-1.72 +-0.89 +-2.94 +-0.18 +0.2 +-0.04 +0.11 + +> +419.47 + +> +130.4 + +> +2 +5 +10 + +$$$$ +644020 + -OEChem-09031415243D + + 43 46 0 1 0 0 0 0 0999 V2000 + -1.5034 0.5000 0.6146 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1032 -0.7028 0.2352 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3389 0.2017 -1.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6100 1.7571 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6851 0.1889 -0.8193 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5901 0.6547 0.5516 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3038 1.5810 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7318 1.7358 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6902 -0.8662 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4259 -1.1502 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0256 0.8992 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7861 0.5663 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0274 -1.7472 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7650 -1.1334 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9866 -0.1761 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5632 -0.7441 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4626 -1.5647 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5577 0.0458 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0713 2.7407 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3198 0.9706 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6273 0.7379 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3765 2.3680 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2101 1.6648 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5207 1.8563 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3260 2.6074 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2590 -1.8629 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5569 -0.8121 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8269 -1.9784 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5957 -1.3558 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3782 1.8800 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0576 0.9175 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3995 1.3933 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6094 0.7577 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6574 -2.7374 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0294 -1.7509 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2397 -2.1187 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4404 -0.4173 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1043 -0.0868 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9774 -0.0285 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5362 -0.6449 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0202 -1.5433 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5123 -1.7200 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1076 -2.3237 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 +M END +> +644020 + +> +0.6 + +> +1 + +> +8 +1 -0.81 +12 0.27 +13 0.27 +2 -0.81 +5 0.27 +6 0.27 +8 0.27 +9 0.27 + +> +2.2 + +> +6 +1 1 cation +1 2 cation +6 1 3 4 5 7 8 rings +6 1 5 10 12 14 16 rings +6 2 3 4 6 7 9 rings +6 2 6 11 13 15 17 rings + +> +17 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0009D3B400000001 + +> +17.8366 + +> +32.171 + +> +10465860 71 14996003250398592663 +10863032 1 18336539400582484625 +10922049 32 11743835884915918405 +10948715 1 10664101159851004259 +11086676 242 18273216378586949322 +11132069 177 18059850649701056098 +11471102 22 18335700563457376954 +11578080 2 17985233444255469713 +11769659 78 18408600353237196450 +12251169 10 17917713500144297755 +12382932 28 17703799080728300873 +12423570 1 15890325993831608205 +13296908 3 17967527952308714574 +13299463 15 12901849193410998253 +13571099 52 12247681590585736356 +13581323 91 16845575343907662949 +13764800 53 15482397486517555227 +14178342 30 17060076856111425175 +14787075 74 16906352171898512469 +14817 1 14907035249093061973 +14943859 89 11600006552488132247 +15309172 13 17703781505653800790 +15375462 189 18341614849314265627 +15375462 478 18060700597932743937 +15775835 57 8718829799137870315 +16945 1 18262796396932017476 +17834072 14 17530681026252992039 +17844478 74 18187920651855548588 +1813 80 18262250940770543070 +18186145 218 10231757811953116544 +19422 9 18202283606619441674 +19862831 5 12685090384484557251 +200 152 18337659871618984167 +20361792 2 17967537860956431175 +20671657 53 15936412238568564606 +21524375 3 10663810884454610085 +22112679 90 17489019500021824973 +22445834 79 18343864437325294771 +231179 274 11959742533676244475 +232386 152 18202009862515292151 +23382010 3 11458434560556053069 +23388829 49 18341895220505661885 +23402539 116 13262387856842260678 +23463225 33 18273496783937474548 +23557571 272 16370994196662314796 +23559900 14 13984657071404592540 +23566358 27 18342750585403318742 +2748010 2 18195789796614947372 +276578 36 15554453959437006942 +296302 2 17386006199564515277 +298252 57 10881398737923065509 +305870 269 12535631548417637972 +77492 1 18131351963664116549 +81228 2 17024018259813050093 +83771 10 18334856112651959138 +90316 7 17989211421410664697 + +> +339.89 +6.13 +1.83 +1.4 +0.13 +0.13 +-0.26 +-2.73 +1.87 +0.51 +0.05 +-0.7 +0.13 +-0.42 + +> +715.769 + +> +183.3 + +> +2 +5 +10 + +$$$$ +643606 + -OEChem-09031415243D + + 52 56 0 1 0 0 0 0 0999 V2000 + -4.8752 0.4616 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3139 2.0903 -1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3860 2.5959 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1225 -2.0768 -0.5559 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9831 1.1595 -0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2784 -0.3925 -0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3521 -1.9215 -0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9053 0.1488 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2471 -0.6289 -0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4839 0.3051 -0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1297 -2.6195 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5036 -2.2831 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6462 -0.0633 1.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6973 -1.5790 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5937 -0.1415 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2932 -2.8486 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6800 -0.9499 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5771 -2.4324 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3904 1.7941 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7700 -0.1094 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3063 1.2084 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1092 -0.3346 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1212 2.3116 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9335 0.7604 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4452 2.0622 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2203 3.4831 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3404 -0.2163 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2450 -2.2933 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8139 0.1044 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8232 1.2086 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1930 -0.4914 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4060 0.0029 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1960 -3.6933 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1599 -2.5120 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5987 -2.0241 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6330 -3.3673 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8352 0.3534 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6273 -1.9722 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7494 -1.8175 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4322 -2.7090 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1380 -3.9209 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4531 -2.8472 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5545 -2.8485 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3967 1.9691 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8137 1.4314 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5045 -1.3439 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7429 3.3261 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9670 0.5915 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1034 2.8981 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1699 3.5829 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3105 3.9085 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1064 4.0138 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 45 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 44 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +643606 + +> +0.8 + +> +1 +2 + +> +26 +1 -0.68 +10 0.06 +11 0.27 +13 0.28 +15 -0.33 +16 0.27 +17 -0.18 +18 0.18 +19 0.66 +2 -0.43 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.28 +3 -0.57 +4 -0.81 +44 0.27 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.03 +9 0.45 + +> +3.6 + +> +11 +1 1 acceptor +1 1 donor +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +5 5 15 17 20 21 rings +6 20 21 22 23 24 25 rings +6 4 6 7 8 9 11 rings +6 4 9 15 16 17 18 rings +6 6 7 10 12 13 14 rings + +> +26 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0009D21600000001 + +> +53.2142 + +> +56.079 + +> +10670039 82 18264783227998510188 +10675989 125 17255946888929487333 +1100329 8 15816795651465920631 +11370993 144 18260821549837254646 +11552529 35 17242739942298869722 +12107183 9 18267292137528943954 +12390115 104 18057618740165716182 +12403259 118 18187076295798250956 +12403259 415 18266467511923058717 +12596602 18 17023180604099393056 +12633257 1 17386296522205744858 +12892183 10 17967531272534959242 +12978246 48 18339644546227005656 +13140716 1 17834680774227379695 +13583140 156 17603851317515793414 +14178342 30 17894636954269434427 +14466204 15 18271235115043408560 +14790565 3 18265334092209294036 +14950920 106 17313657261179319520 +15209294 21 18130793420674448426 +17974551 9 16736082475874021707 +19246450 95 18048282637111679738 +21033648 29 17533781503484645989 +21065199 12 18334298664631057778 +21279426 13 18271810086889879230 +21315764 268 18340480179411622392 +21756936 100 17132121259613502530 +22182313 1 18339371755431178550 +23559900 14 18126283035072999558 +27216 239 18411140251320979891 +3117164 225 18189601753853774066 +3459 39 17916283087720794720 +350125 39 18199183082196675271 +376196 1 17975963272990282741 +4371632 12 17056925728315692241 +469060 322 18193841676759185235 +5081480 168 17129051324765314476 +5104073 3 18335986363403111690 +57724786 102 17844822394498434499 +633830 44 17346049865364545926 +7226269 152 17632577193396154696 +79837 15 18193275415439311146 +9862522 239 18412821408414801495 +9981440 41 18411972542847311467 + +> +507.5 +11.43 +3.57 +1.42 +9.99 +0.75 +0.19 +6.62 +4.76 +-1.92 +-1.3 +-1.86 +0.22 +1.92 + +> +1114.827 + +> +270.7 + +> +2 +5 +10 + +$$$$ +641768 + -OEChem-09031415243D + + 23 23 0 1 0 0 0 0 0999 V2000 + 0.0000 1.0517 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2147 0.3481 -0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2146 0.3480 -0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2545 -1.0823 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2545 -1.0825 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0001 -1.8590 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4374 1.1380 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4375 1.1380 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2348 0.3091 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2348 0.3090 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1395 -1.6083 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3400 -1.0601 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3401 -1.0602 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1394 -1.6085 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.8403 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0001 -2.0364 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0001 1.9992 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4358 2.1492 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3605 0.6454 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4694 1.2271 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3605 0.6454 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4358 2.1493 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4695 1.2271 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 +M END +> +641768 + +> +0.4 + +> +1 +4 +2 +3 + +> +4 +1 -0.9 +17 0.36 +2 0.27 +3 0.27 + +> +1.2 + +> +3 +1 1 cation +1 1 donor +6 1 2 3 4 5 6 rings + +> +8 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0009CAE800000001 + +> +-6.1331 + +> +15.223 + +> +16714656 1 18050010183756848070 +18185500 45 17402611844579768811 +20096714 4 18410293566789592263 +21040471 1 18409731780830239516 +23235685 24 18410289203092399924 +23552423 10 18187928447363777926 +23552449 1 17692246756736518790 +241688 4 16898774883125950546 +2748010 2 18410299111550225495 +29004967 10 17903361403126307035 + +> +159.66 +2.92 +1.83 +0.66 +0 +0.56 +0.01 +-1.5 +-0.18 +0 +-0.04 +0 +0.01 +0 + +> +301.543 + +> +100.1 + +> +2 +5 +10 + +$$$$ +641385 + -OEChem-09031415243D + + 42 45 0 1 0 0 0 0 0999 V2000 + 0.2790 0.8425 -2.4718 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5929 -0.9930 -0.4432 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1797 -2.5624 -0.1040 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7636 1.4284 1.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5868 0.7896 0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3436 -0.0451 2.2253 O 0 5 0 0 0 0 0 0 0 0 0 0 + -1.9008 2.1721 2.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2786 1.5853 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9895 0.6815 -1.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9521 -1.4272 -0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1554 -0.9594 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0764 -0.0033 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2905 -2.4573 1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9802 -1.5968 0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4142 -0.3185 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7888 2.0295 -1.2082 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1980 1.8326 -0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4510 1.6038 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0225 1.2858 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8996 1.1026 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5007 1.1161 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3675 0.7912 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1341 0.2530 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4686 1.1204 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7604 -0.9562 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3480 -1.0831 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0270 -2.3317 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6058 -1.6191 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9147 -2.2812 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5415 3.0750 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7976 2.7506 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7921 2.0745 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0230 0.3260 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7072 0.1625 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9449 1.2191 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7521 1.2495 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0495 -0.7155 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0418 -1.7826 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1842 -2.8508 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7154 -1.5376 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9360 -2.8792 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1383 -2.9347 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 23 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 24 2 0 0 0 0 + 8 16 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 26 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 27 2 0 0 0 0 + 15 28 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 32 1 0 0 0 0 + 21 33 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 25 1 0 0 0 0 + 25 37 1 0 0 0 0 + 25 38 1 0 0 0 0 + 27 39 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 40 1 0 0 0 0 + 29 41 1 0 0 0 0 + 29 42 1 0 0 0 0 +M CHG 1 6 -1 +M END +> +641385 + +> +1 + +> +1 +125 +139 +122 +103 +142 +128 +31 +127 +129 +108 +43 +34 +109 +156 +107 +77 +130 +149 +116 +99 +121 +141 +67 +84 +157 +96 +102 +153 +93 +44 +113 +151 +133 +29 +154 +13 +27 +49 +25 +55 +11 +69 +24 +95 +147 +114 +89 +110 +124 +28 +42 +17 +16 +136 +87 +10 +82 +120 +85 +146 +15 +97 +143 +118 +35 +81 +70 +68 +60 +50 +51 +123 +91 +7 +74 +32 +47 +117 +2 +94 +22 +134 +62 +37 +148 +46 +145 +48 +57 +39 +100 +56 +26 +72 +64 +140 +132 +54 +5 +144 +18 +155 +131 +53 +138 +115 +8 +112 +30 +104 +101 +45 +52 +158 +71 +33 +152 +76 +14 +23 +78 +83 +90 +88 +19 +137 +86 +58 +12 +73 +80 +66 +40 +6 +9 +126 +98 +3 +111 +41 +21 +79 +135 +119 +38 +75 +106 +150 +59 +20 +92 +63 +61 +105 +65 +36 +4 + +> +30 +1 -0.45 +10 0.31 +11 -0.42 +12 -0.34 +13 -0.34 +15 -0.34 +16 0.44 +17 0.28 +18 0.58 +19 -0.14 +2 -0.29 +20 -0.28 +21 0.37 +22 0.37 +23 0.57 +24 1.05 +25 0.32 +26 0.43 +27 0.04 +28 0.2 +29 0.18 +3 -0.08 +34 0.37 +39 0.15 +4 -0.57 +5 -0.57 +6 -0.9 +7 -0.9 +8 -0.39 +9 -0.65 + +> +8.6 + +> +13 +1 12 acceptor +1 15 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 donor +3 10 13 27 cation +3 6 7 24 anion +4 8 16 17 18 rings +5 10 11 13 14 27 rings +5 3 12 15 26 28 rings +6 1 8 16 19 20 21 rings + +> +29 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0009C96900000001 + +> +51.9643 + +> +67.784 + +> +10 15 13398630549989508870 +10483366 6 17676487254929018675 +10674148 151 17458340814872544157 +10753850 27 18409165506777898390 +11607047 74 17608659645733017661 +11991303 11 14129064755147952553 +12035758 1 15554448505187432081 +12633257 1 14692278565305191648 +13257819 37 14129059223071838577 +13673619 4 18409164411313636748 +13782708 43 18410006680692048735 +13911987 19 13623525754158088445 +14068700 675 18412546509175484753 +14216079 64 18335420175334680999 +14565420 104 12031795751121600660 +14767858 380 15213011653028635629 +14931854 50 15285351804000324085 +15183329 4 16588023511166251025 +15188451 53 18273497853727092832 +15324884 4 15938405764856633304 +15475509 35 18343578551681097162 +15510800 12 18271815583831314158 +16728300 4 17916022365219456366 +16994733 274 9223225226451521439 +17492 54 13695583352026916301 +17980427 23 13038889050090733904 +18335252 114 12107781913454327414 +18393751 57 13973962099461313620 +19784866 240 18409173216202230725 +2026 5 18334572434980466235 +20691028 202 10591172753269334578 +21033648 29 13757812403730305059 +21057603 130 18336272267255683138 +21307412 95 17022914449044044219 +21344244 181 17603867849050963059 +21637258 2 18408604747268536124 +21639891 77 17703789172413706777 +22122407 14 10519688034563930126 +22224240 67 13686299075931419205 +23559900 14 16154006694451410548 +23569943 247 17968372321652575755 +23576562 1 13913184473303086871 +2838139 119 8790590499704383846 +3383291 50 18060420209567838535 +439807 62 18261111876346293895 +5104073 3 16056018294395821132 +5718773 13 18334293141646090806 +58260988 647 18259988184337179113 +6438161 24 18408038528671013523 +70251023 43 18113898277573175948 +9689198 14 9223231862160201523 + +> +545.03 +22.53 +2.76 +1.8 +5.69 +1.13 +0.34 +27.33 +-0.09 +-1.16 +0.24 +-0.22 +-1.1 +-0.68 + +> +1124.862 + +> +314.3 + +> +2 +5 +10 + +$$$$ +641266 + -OEChem-09031415243D + + 26 27 0 1 0 0 0 0 0999 V2000 + 1.3702 0.9928 -0.7203 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0079 0.5541 0.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7360 0.2491 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3994 -1.1272 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9055 -0.9920 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5243 -0.1656 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8063 1.1718 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7591 0.0989 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2429 -0.5926 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6671 0.6496 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6161 -0.7124 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4486 -0.1264 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8830 0.8272 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2241 -1.7747 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9594 -1.6404 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3702 -1.9835 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1016 -0.5079 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5859 0.0064 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4706 -0.7275 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9752 1.8002 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2302 1.7057 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9326 1.9105 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5726 -1.0389 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3466 1.2016 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0220 -1.2462 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5274 -0.1907 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 +M END +> +641266 + +> +0.6 + +> +1 +3 +4 +2 +5 +6 + +> +14 +1 -0.9 +10 0.16 +11 -0.15 +12 0.16 +2 -0.62 +22 0.36 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +3 0.41 +7 0.27 +8 -0.14 +9 -0.15 + +> +2.2 + +> +5 +1 1 cation +1 1 donor +1 2 acceptor +6 1 3 4 5 6 7 rings +6 2 8 9 10 11 12 rings + +> +12 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0009C8F200000001 + +> +16.478 + +> +25.371 + +> +10219947 1 18040435486336509878 +10465860 250 15698001782734169578 +10608611 8 16226042301485762948 +10857977 72 16272203119829926809 +11031198 65 17603309267057915918 +124424 183 15267061398345200022 +12932764 1 18341890792346919928 +13581323 91 17489866033548621503 +14144814 61 18343582940720701802 +14993402 34 18342455941286420342 +15219456 202 16660362580085924434 +15775835 57 18413394249709560196 +16945 1 18040995142086899474 +17844478 74 16732707133795016165 +18175812 5 16515407386485428014 +18186145 218 18333452053746863566 +190213 19 18343581845514688246 +19422 9 18343303673346904686 +20201158 50 16950562164414808010 +20279233 1 16515400776593881298 +20645464 45 16081083801155918065 +20645476 183 18342737455239941135 +20645477 70 17822279146249212418 +20715346 28 16515687761966146784 +21639500 275 18114739464176652636 +23402539 116 16343694392660804017 +23552423 10 17842264046100420881 +23559900 14 16415205542531222796 +3248919 1 18342454846122780006 +474 4 18122902298868661216 +57812782 119 16153422852842922978 +6333449 129 15213298634227123163 +77492 1 18342738515769457810 +8030462 33 18343298188694519883 + +> +236.99 +6.09 +1.12 +1.1 +0.23 +0.01 +0 +0.22 +0.28 +0.18 +0.01 +0.01 +0.02 +-1.01 + +> +491.232 + +> +132.4 + +> +2 +5 +10 + +$$$$ +640429 + -OEChem-09031415243D + + 40 42 0 1 0 0 0 0 0999 V2000 + 2.0164 0.1448 -1.9339 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5852 -1.0743 2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9498 -0.0581 -0.4193 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.9878 0.8157 1.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8889 -2.3099 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3488 -0.8199 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4204 -1.4333 -0.9855 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1461 -1.3418 -0.8715 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3442 1.3383 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9178 0.5040 0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8168 -1.9307 -0.3699 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1601 -1.2634 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2855 2.4376 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9986 1.9775 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4354 0.4106 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6865 -1.6704 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7892 -1.0481 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6122 -0.0393 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7414 -0.4582 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2294 1.2947 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5037 0.4760 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9918 2.2288 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1289 1.8195 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9039 -2.0711 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5786 0.9185 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8200 -3.0257 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7936 3.0638 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5793 3.1007 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1995 2.0529 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1370 2.6961 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5554 2.5254 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2619 1.2433 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3578 -0.8895 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3881 -0.5823 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4291 -1.8660 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0410 -1.5024 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3441 1.6227 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3887 0.1573 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6995 3.2748 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7221 2.5468 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 15 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 16 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 38 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 40 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +640429 + +> +0.8 + +> +13 +15 +6 +14 +11 +10 +23 +17 +4 +20 +24 +7 +9 +21 +18 +3 +19 +5 +16 +1 +22 +8 +2 +12 + +> +27 +1 -0.45 +10 0.19 +11 0.28 +12 0.58 +15 0.91 +16 0.57 +17 0.2 +18 -0.14 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 -0.9 +33 0.37 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +40 0.15 +5 -0.57 +6 -0.59 +7 -0.65 +8 0.44 +9 0.23 + +> +5.8 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 donor +3 3 4 15 anion +3 9 13 14 hydrophobe +6 18 19 20 21 22 23 rings +7 1 6 8 9 10 11 12 rings + +> +23 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0009C5AD0000000D + +> +62.9681 + +> +45.725 + +> +10498660 4 17988361477769005001 +10906281 52 18115590482783553304 +11578080 2 17488167387458838824 +11720765 8 16770718217467190646 +12363563 72 11963682088571376455 +12422481 6 18122316031716547346 +12633257 1 18040988574707415988 +12978246 48 18410014329887137801 +13257819 101 16557608915588708696 +13583140 156 17240751866556680271 +13965767 371 18043526123375354685 +14251764 30 14201944689325597768 +14251764 38 17984690375520948160 +14341114 328 17967823751523512273 +14951699 99 18055055813291206272 +15238133 3 18261683601012612764 +15295992 7 17822859804621346528 +15475509 8 18336276674140179140 +1601671 61 18410290307484310772 +20739085 24 18188769419066506694 +20775530 9 9365975933572750317 +21033648 29 17774427400082018410 +21304253 335 18342452682028988036 +21503847 285 18335428924019123263 +21864079 5 18340202978217144861 +23557571 272 17346312764987801855 +2637199 183 18337968821744126231 +3680242 22 18335986371998242784 +38570 142 17751103472891479748 +392239 28 18041295356586347515 +46194498 28 15194424507813804241 +474 4 18335420166823497167 +5104073 3 17969777673901632520 +5895379 119 18273223001437595368 +6328613 192 18262522619439073924 +7064713 232 18412542102592117669 +7495541 125 13984664758984401070 +7808743 9 18269557294010242405 +79837 15 18263358260375550306 +960060 61 12607406576683697377 + +> +443.74 +11.18 +2.48 +1.46 +6.61 +0.37 +-0.07 +5.44 +-2.73 +0.57 +0.18 +-0.91 +-0.11 +-0.65 + +> +933.277 + +> +251 + +> +2 +5 +10 + +$$$$ +638024 + -OEChem-09031415243D + + 40 42 0 0 0 0 0 0 0999 V2000 + -3.5473 1.9894 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0081 -1.7499 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5677 -0.5197 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5328 -0.0685 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6537 -1.3815 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6591 0.1264 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2256 -1.9195 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8910 0.4831 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4629 -1.5203 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4533 0.7817 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0980 0.1963 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0872 0.9709 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4269 -0.6855 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7074 0.8136 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3176 0.0169 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1039 -0.3094 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2759 0.4870 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3047 1.2568 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5999 1.5369 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9344 1.1344 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3643 -1.6391 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2290 -1.8799 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1449 -1.6114 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1987 0.6286 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6905 0.4882 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2398 -3.0108 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7004 -1.5243 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8694 1.5708 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3942 0.0675 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9031 -2.0046 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4372 -1.8779 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9371 -0.8221 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2523 1.9985 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4467 -0.8829 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4173 -0.5543 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2755 2.4141 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1218 2.2891 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6392 1.6850 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6248 -2.5607 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0326 -1.5302 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 13 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 32 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 36 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 +M END +> +638024 + +> +0.8 + +> +1 +13 +10 +9 +16 +3 +17 +11 +2 +15 +4 +12 +5 +14 +8 +6 +7 + +> +25 +1 -0.57 +10 0.62 +11 -0.14 +12 -0.15 +13 0.08 +14 0.03 +15 0.08 +16 -0.15 +17 -0.15 +18 -0.18 +19 -0.15 +2 -0.36 +20 -0.15 +21 0.56 +3 -0.36 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 -0.66 +8 0.3 +9 0.3 + +> +5.8 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +5 2 3 13 15 21 rings +6 13 14 15 16 19 20 rings +6 4 5 6 7 8 9 rings + +> +21 + +> +0 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0009BC4800000001 + +> +46.0376 + +> +30.603 + +> +10 15 15985096427614015730 +10299344 5 18410578378913563959 +10595046 47 18409735088013605836 +106641 1 17560794451627066488 +10670039 82 14418404452031448134 +10912923 1 18341906189868252720 +11315181 36 17846501452687766961 +11524674 6 16271926030600427775 +11646440 116 14764627512739544738 +11719270 70 18060138721500159887 +12107183 9 17687467862485259088 +12166972 35 18410013251407293353 +12236239 1 18411702092676992557 +12555020 224 18040435507933010443 +12596602 18 17775284958958597738 +13288520 33 18202565099351105953 +13533116 47 18407760339829470696 +13668630 136 18411702084129386222 +13862211 1 18343302569592810185 +1420 363 16056885740719957093 +14251752 14 18333725798099102109 +14251764 18 18411702097731355316 +15183329 4 17895187805689963771 +15188451 53 17989201547095695155 +15250474 111 18411698794300793595 +15348495 7 15051724339500011599 +15716309 27 16558749027156860661 +17834072 33 18408608071325322704 +17844677 252 17489873747410515417 +17857418 61 18411982463984121819 +18222031 100 18334008410730806984 +19489759 90 17775007873660126169 +20028762 73 18411698747652525082 +21623969 137 14908185252324539292 +220451 1 18411147943359487153 +22061861 79 17385722499768397399 +221357 26 17530682096053686268 +2215653 11 17385726889493876000 +22956985 138 17628371372173131214 +2303208 19 15482404087497492076 +23035841 295 18273217508790959155 +23081809 10 18411145739925486113 +23198884 109 17385719210825476311 +23402539 116 18413671323020077677 +23522609 53 18124909882246592729 +23559900 14 18268986660904050681 +249999 5 17415547972643761192 +29717793 49 18333734615408393932 +3004659 81 18259982682541893824 +3014965 18 17603580799085181042 +397830 11 16271346625804615474 +4015057 19 17895767303878622441 +4073 2 17458918148728968672 +4340502 62 14549018771659105060 +439807 62 18337112393024538531 +465052 167 18341619213607647846 +504579 68 18188221965412885124 +5104073 3 17632020870387289265 +5283156 175 18412263939577880971 +531348 171 18188203209586101957 +542803 24 8574712386163511960 +559249 180 18343581842206145135 +59682541 52 17313099731395445818 +59755656 215 16660359260013005371 +59755656 520 17022911142689411841 +7495541 125 17703508878104134712 + +> +409.58 +20.99 +1.82 +1.04 +5.52 +0.36 +-0.14 +8.39 +-3.49 +0.01 +-0.03 +0.27 +0 +-2.47 + +> +872.131 + +> +226.5 + +> +2 +5 +10 + +$$$$ +637570 + -OEChem-09031415243D + + 52 56 0 1 0 0 0 0 0999 V2000 + -0.4469 2.2324 1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6925 3.5595 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5090 2.0998 -1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6315 -2.5599 -0.0227 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6921 0.2839 0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2045 -0.1067 0.4023 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2736 -1.3102 0.6994 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5990 1.1716 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1620 -0.9713 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3957 0.0627 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1244 1.4797 0.7037 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5866 -0.3483 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7959 -1.2499 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8037 -2.3663 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1480 -1.8704 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6427 -3.6315 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8315 -3.3066 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0563 0.2089 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3627 -1.1414 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4969 0.8325 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0497 2.3898 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0471 1.2040 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6954 -1.4984 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3613 0.8210 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6829 -0.5095 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6985 4.5244 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3616 -1.5326 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2090 2.0495 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6632 1.0612 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0937 0.8592 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4476 0.3653 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0642 -1.2582 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4696 -0.4995 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8265 -1.1025 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8083 -1.5444 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8521 -2.1402 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1785 -3.2956 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6925 -3.8424 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9441 -4.5657 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5033 -3.9486 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9977 -3.5274 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7216 1.0289 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1584 1.7534 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4660 0.6095 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2264 2.7180 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8270 2.2522 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9603 -2.5329 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1417 1.5770 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7105 -0.7839 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2386 5.4082 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3256 4.8153 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2141 4.1213 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 45 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 23 2 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +637570 + +> +0.8 + +> +1 +3 +2 + +> +24 +1 -0.68 +11 0.6 +14 0.27 +15 -0.18 +16 0.27 +17 0.18 +18 -0.15 +2 -0.43 +21 0.66 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.28 +3 -0.57 +4 -0.81 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.05 +7 0.45 +9 -0.33 + +> +4.4 + +> +11 +1 1 acceptor +1 1 donor +1 20 hydrophobe +1 3 acceptor +1 4 cation +1 5 cation +5 5 9 15 18 19 rings +6 18 19 22 23 24 25 rings +6 4 6 7 10 13 14 rings +6 4 7 9 15 16 17 rings +6 5 6 7 8 9 11 rings + +> +26 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0009BA8200000001 + +> +70.5842 + +> +56.259 + +> +10863032 1 15913322520150031486 +10906281 52 18270976750816271152 +10967382 1 18412259502439301755 +1100329 8 18193835083398485835 +11578080 2 17389933466389467390 +12403259 226 18196929972982746602 +12553582 1 18335995164128652105 +13140716 1 17979075212866896947 +14181834 199 18189902100368137253 +14223421 5 18051687750817322170 +14251751 93 17112134599443082588 +14787075 74 17845362400847349921 +14790565 3 18410014363898736208 +14955137 171 18120687727709561553 +15210252 30 18114760234438192381 +15664445 248 18338250279419986396 +1601671 61 18409445865184509449 +16945 1 18339089305597137547 +17093844 170 18340204085648709536 +17492 54 18042700561831044484 +17980427 23 18054491776161814940 +18785283 64 18117575122287570257 +19591789 44 18410847746514831882 +20600515 1 18411695530357198552 +20642791 178 18263086672671510809 +20691752 17 18265346014041319931 +20739085 24 18052004449226717411 +20905425 154 18052257289045068247 +21421861 104 17900535683833742955 +22149856 69 18053385681441834179 +22907989 373 15518459616493452092 +2334 1 18412827958583111435 +23402539 116 18342726443033509902 +23419403 2 17270002066700050010 +23559900 14 18272655662844755362 +238 59 18265893751737699111 +2748010 2 18340492175112894251 +3060560 45 18411972585781276943 +3178227 256 18335708299374375451 +34934 24 18131343099168291071 +350125 39 17689724056060640762 +352729 6 17980195606609601251 +394222 165 16951715621217099942 +5939293 188 18336545027010748060 +59554788 191 18051970613126647630 +59755656 215 18201440243100626662 +70251023 43 17910407095302667503 +81228 2 18267037067293698752 +9981440 41 16964068865872570841 + +> +507.5 +6.22 +4.44 +1.3 +3.55 +2.05 +0.29 +-0.4 +-0.25 +-1.05 +1.3 +-0.99 +0.35 +0.26 + +> +1125.658 + +> +267.7 + +> +2 +5 +10 + +$$$$ +610479 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + 5.0545 -0.9425 0.8024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6589 -2.3074 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5999 -2.2702 -1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0400 -0.3479 0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2729 0.0722 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3758 -0.5862 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2691 0.3446 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4701 -0.2913 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4744 1.1668 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6693 -0.1536 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2708 1.6817 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1518 -1.7582 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7679 1.5996 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8654 0.9393 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6730 0.4101 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4737 2.3831 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6747 1.7473 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5018 -1.6873 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1310 -1.3519 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6421 1.6865 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3553 2.1975 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9325 -1.8619 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2262 -1.6628 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1071 -2.6815 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9210 2.4469 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8669 1.2884 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6244 -0.0519 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4759 3.4227 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6109 2.2944 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6725 -3.2461 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 15 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 +M END +> +610479 + +> +0.6 + +> +2 +8 +10 +6 +1 +7 +9 +5 +12 +4 +11 +3 + +> +27 +1 -0.18 +10 0.18 +11 -0.15 +12 0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.63 +19 0.4 +2 -0.65 +20 0.15 +21 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.5 +4 -0.6 +5 0.1 +6 -0.14 +7 0.1 +8 0.09 +9 -0.15 + +> +3 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 cation +1 4 donor +3 2 3 18 anion +6 5 6 9 10 13 14 rings +6 7 8 11 15 16 17 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000950AF00000002 + +> +71.8352 + +> +35.578 + +> +10062212 137 18335417976047239474 +10616163 171 18412827984036468943 +11578080 2 18046312405899718140 +12173636 292 18271805658140546581 +12236239 1 18333732403178495969 +12251169 10 18335702680871167440 +12403814 3 18113903737025001133 +12500047 106 18201430325086989328 +12553582 1 18055066829507695535 +13167823 11 18408604777502014562 +13538477 17 18411698789868195493 +13583140 156 17203312404756849386 +13760787 5 17167867448522874310 +13965767 371 17618802253345630128 +14178342 30 18338223874187695834 +15279307 12 18408888399514090931 +15375358 24 16486970674522823280 +15375462 189 18336834207459338331 +15442244 35 18335420106683321002 +15669948 3 18343018904420142551 +16752209 62 18201428199521607911 +17492 89 18410298033835856574 +1813 80 17387140767506827662 +18186145 218 16443062824524018704 +19050596 39 18408323285086887672 +19422 9 18335140916455268510 +19433438 48 18260820463315900464 +200 152 18334289911492820719 +20279233 1 16559031579927698148 +20600515 1 17846786161242653952 +20645476 183 18335983086817564399 +21267235 1 18335711528371974002 +21634736 98 18194406816881936812 +2255824 54 17894920637518231036 +23402539 116 18201991106651950429 +23557571 272 17703795786536247400 +23559900 14 17917438566961909372 +23598288 3 18411420648319148983 +23598291 2 18261114071248220278 +2838139 119 17314497142366946901 +312423 11 18187939412119814102 +34934 24 18188205399265263240 +474 4 17749961067235465684 +5104073 3 18408886256652400112 +573450 72 18410851053760748160 +58051976 100 18408325466777195815 +603831 33 18337951328094416182 +633830 44 16587746425767832388 +67856867 119 18336542841463640644 +6992083 37 18261680263802086989 +7097593 13 18190735332697840018 +7615 1 18334012817525280796 +77492 1 18333733524265167492 +7832392 63 18336267851528467588 +90525 40 18341334418225792775 +9709674 26 18131074783649680927 + +> +355.58 +8.59 +2.42 +1.06 +3.86 +0.46 +0.04 +0.4 +-0.82 +-1.85 +0.13 +0.48 +0 +-2.01 + +> +757.994 + +> +197.6 + +> +2 +5 +10 + +$$$$ +493570 + -OEChem-09031415243D + + 47 49 0 1 0 0 0 0 0999 V2000 + 1.5771 1.7039 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7723 -0.2458 -1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7180 1.2430 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5145 0.0984 2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6591 1.6319 1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5992 4.6697 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3946 0.1687 -0.6768 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9293 -0.3520 0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0056 2.4739 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1235 3.1865 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9687 0.5944 -0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9205 0.4004 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3813 0.8488 -0.7328 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4430 1.0385 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7744 -1.1628 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2594 1.2169 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0408 -1.3962 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0439 -2.2771 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5894 0.8705 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5400 -0.1709 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3785 -3.5763 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4555 -2.7049 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6286 -3.7907 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5852 1.9285 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5333 -4.7204 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1039 -5.1680 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8857 3.4912 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9720 -0.3016 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8753 1.3221 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2031 -0.3658 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3733 1.7451 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2237 1.9412 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0369 -2.1606 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6022 -0.3935 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8737 -1.0631 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4369 -2.8635 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7995 1.4293 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6643 -0.0534 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3691 1.3538 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4773 -4.3846 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7840 -5.2658 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0677 -5.4054 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1083 -5.1583 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1525 -5.7832 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4395 -5.6435 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7395 3.9683 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2118 0.8746 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 47 1 0 0 0 0 + 5 24 2 0 0 0 0 + 6 27 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 16 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 46 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 33 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 25 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 36 1 0 0 0 0 + 23 26 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 +M END +> +493570 + +> +0.8 + +> +1 +9 +5 +26 +29 +25 +23 +11 +17 +15 +2 +27 +16 +20 +18 +24 +7 +6 +22 +8 +21 +19 +3 +14 +10 +4 +28 +13 +12 + +> +34 +1 -0.68 +10 -0.49 +11 0.28 +12 0.37 +13 0.28 +14 0.28 +15 0.1 +16 0.5 +17 0.18 +18 -0.15 +19 0.45 +2 -0.68 +20 0.28 +21 -0.14 +22 -0.15 +23 -0.14 +24 0.63 +25 0.14 +26 0.14 +27 0.84 +3 -0.68 +33 0.15 +36 0.15 +37 0.4 +38 0.4 +39 0.4 +4 -0.68 +46 0.37 +47 0.4 +5 -0.57 +6 -0.57 +7 -0.52 +8 -0.63 +9 -0.66 + +> +5 + +> +16 +1 1 acceptor +1 1 donor +1 10 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 8 acceptor +1 9 donor +6 15 17 18 21 22 23 rings +6 7 8 15 16 17 19 rings +6 9 10 16 19 24 27 rings + +> +27 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0007880200000001 + +> +79.2049 + +> +81.325 + +> +10074138 170 18338781420665934291 +10319926 262 18342446081202077976 +10411042 1 17762626483061909870 +10930396 42 17624374926320004938 +1100329 8 18049730904136387507 +11049842 53 18192457215763222094 +11582403 64 17630304386258991126 +12173636 292 18410293566921617508 +12553582 1 17691980674975942694 +12788726 201 17902245725495219774 +13004483 165 17979067511568457163 +13140716 1 18122627411875111277 +13540713 4 17683539329716307205 +138480 1 17112979565343524959 +14178342 30 18337382834066326134 +14844126 61 18263640834789327826 +14849402 71 16538492389168436537 +14866123 147 18410291402390390954 +15042514 8 18337115686462198519 +15131766 46 15178032679193307251 +15230672 131 18192439576813351438 +15320294 125 17970609828426659002 +15326921 28 17976511968164487864 +15927050 60 18269562645861818559 +16728300 4 17532919524663868625 +19591789 44 18122076307594668327 +20028762 73 18200606916482045215 +20554085 129 18128796578735866625 +20600515 1 18055093179110405189 +21033648 29 18269833125796390184 +212916 134 18271236141076310008 +21650355 55 18266177425220304453 +21796203 349 17179721514946730258 +23559900 14 17472137272271942997 +23598288 3 17971214730781837574 +3091708 16 8982140822277646431 +3298306 158 18124878949854144844 +350125 39 17832725473576403373 +4409770 3 18262226815754722413 +508706 21 18342461452320701342 +5265222 85 18193583124460745214 +532947 4 17619058439570128086 +58807428 26 18338805511448603515 +79837 15 18410294679218043651 +90316 7 18194404613321075006 +9981440 41 18264485079726595569 + +> +500.51 +8.35 +6.53 +1.16 +14.36 +3.63 +-0.27 +-2.75 +-3.7 +-8.34 +0.41 +1.33 +0.1 +-0.14 + +> +1073.508 + +> +273 + +> +2 +5 +10 + +$$$$ +475319 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + 0.5506 -0.9550 -2.0934 S 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0176 1.6191 -0.4874 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3595 -3.3472 0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9627 -0.7643 2.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8588 0.3493 -0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5739 -1.0966 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2883 1.8433 2.0446 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.6523 0.1580 2.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1719 2.2304 -0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6180 -0.8495 0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0171 -1.3634 -0.7531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0943 0.1904 -1.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9877 -2.0252 0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4342 -1.8162 -0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5087 -1.1327 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6746 -0.0024 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4961 0.2054 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2628 -0.3976 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7076 1.1081 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2361 -0.9526 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8946 0.7436 1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3795 -4.3424 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1338 -0.2787 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4067 1.1317 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5075 2.1553 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0514 1.0298 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1496 3.3556 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5149 3.2037 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0997 -2.6816 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8443 -1.2058 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9407 -1.2450 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 0.3450 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5767 1.9012 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8464 1.5918 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7323 -5.2770 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3750 -4.5056 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0627 -4.0607 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6689 -0.2606 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0489 -0.8759 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4394 2.0532 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6362 4.2833 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2412 3.9475 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9437 -0.7976 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0475 0.5323 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 20 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 21 2 0 0 0 0 + 9 26 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 23 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 22 37 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 38 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 27 1 0 0 0 0 + 25 40 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 41 1 0 0 0 0 + 28 42 1 0 0 0 0 +M CHG 1 7 -1 +M END +> +475319 + +> +1 + +> +1 +21 +46 +18 +48 +17 +22 +43 +32 +42 +7 +35 +39 +38 +31 +29 +15 +14 +47 +30 +27 +45 +8 +16 +37 +4 +44 +41 +28 +20 +19 +9 +12 +24 +36 +13 +3 +10 +6 +33 +23 +34 +11 +40 +25 +26 +5 +2 + +> +34 +1 -0.45 +10 -0.39 +11 -0.65 +12 -0.8 +13 0.54 +14 0.44 +15 0.58 +16 -0.14 +17 -0.28 +18 0.37 +19 0.42 +2 -0.08 +20 0.57 +21 1.05 +22 0.28 +23 0.24 +24 -0.14 +25 -0.15 +26 0.78 +27 -0.15 +28 -0.11 +3 -0.54 +30 0.37 +4 -0.57 +40 0.15 +41 0.15 +42 0.15 +43 0.37 +44 0.37 +5 -0.43 +6 -0.57 +7 -0.9 +8 -0.9 +9 -0.57 + +> +9.6 + +> +12 +1 11 donor +1 12 donor +1 3 acceptor +1 4 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 7 8 21 anion +4 10 13 14 15 rings +5 2 24 25 27 28 rings +6 1 10 14 16 17 18 rings + +> +28 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000740B700000001 + +> +57.6013 + +> +61.217 + +> +10042902 136 10375573898517542045 +10165383 225 18271537446423577899 +105312 117 18411141354700482894 +10670039 82 18409722963542384789 +11135609 201 18411146814363363457 +11578080 2 18336276673576150838 +11720765 8 16769851767670568239 +11725454 13 17056638729973881611 +1200032 147 18189628133210706977 +12107183 9 18189043219205789010 +12293681 160 17988926626223293553 +12596602 18 17095521782164513505 +12788726 201 17825100656922883235 +13911987 19 16916516972831198708 +13944108 23 17551232861772831961 +13965767 371 17386850496136226389 +14347329 18 18410851049202556640 +14931854 50 17987792995935350821 +14955137 171 12973601123913048966 +15163728 17 18338518543351191471 +15183329 4 18410856543129892068 +15238133 3 18339625786073029592 +15297060 5 18341901740551367145 +17349148 13 14548746148615272358 +18608769 82 18412831313574450991 +18769570 83 18260265265868736284 +21033648 144 17914619590572807224 +21033648 29 18342170089907022161 +21756936 100 17676208004359686408 +22393880 68 17275090756641755383 +23559900 14 17631452444450818010 +2838139 119 18412824689833398724 +3009799 131 17132111343087786792 +3493558 16 18264781015895667436 +38570 142 17749393641920470456 +392239 28 14924239230635002621 +404807 14 11635202444081042916 +4098825 35 18273219668611182183 +5283173 99 18340770429217547588 +58260988 521 12612756796465691928 +6700243 42 17550149107936474094 +7808743 9 18408322181502046597 +9981440 41 18261402122263212987 + +> +527.9 +13.23 +3.71 +1.89 +8.04 +1.96 +-0.96 +-14.21 +4.97 +-4.19 +0.15 +1.38 +0.04 +0.34 + +> +1094.894 + +> +302.5 + +> +2 +5 +10 + +$$$$ +475318 + -OEChem-09031415243D + + 46 48 0 1 0 0 0 0 0999 V2000 + 1.0454 0.9626 -2.2808 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1520 -0.3318 -0.4931 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0584 -3.3936 -0.0308 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0990 2.4157 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4554 0.9332 2.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7395 -0.5193 0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8668 -0.0020 2.2920 O 0 5 0 0 0 0 0 0 0 0 0 0 + -1.0394 2.2648 2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0831 1.4879 0.3186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4886 0.1804 -0.8753 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7860 -1.1640 -0.3352 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5719 0.9898 -0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0336 -0.6936 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8964 0.6241 -0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9262 -5.2486 0.6619 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7054 1.9389 -0.9109 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0390 1.4544 -0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2179 1.2501 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2576 1.3996 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1174 1.4517 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6714 1.5126 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6222 1.3867 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3109 -0.7043 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7749 1.2001 1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6032 2.9908 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6290 -1.9568 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9027 -0.1320 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3044 -3.3198 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5511 -2.5806 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5382 -4.3968 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6303 3.0246 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2008 -0.0684 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7808 2.5387 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3009 0.8696 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0921 1.9705 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9582 1.8289 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4354 3.6503 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8316 3.5851 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9726 2.2149 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7166 -2.0121 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1941 -1.9524 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8959 -2.3546 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2043 -3.3889 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 -2.8996 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5047 -3.1138 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0637 -2.7719 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 23 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 24 2 0 0 0 0 + 9 16 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 27 2 0 0 0 0 + 13 14 2 0 0 0 0 + 15 30 3 0 0 0 0 + 16 17 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 33 1 0 0 0 0 + 21 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 26 1 0 0 0 0 + 25 37 1 0 0 0 0 + 25 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 26 40 1 0 0 0 0 + 26 41 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 42 1 0 0 0 0 + 28 43 1 0 0 0 0 + 29 44 1 0 0 0 0 + 29 45 1 0 0 0 0 + 29 46 1 0 0 0 0 +M CHG 1 7 -1 +M END +> +475318 + +> +1 + +> +1 +36 +58 +20 +81 +23 +67 +46 +70 +41 +62 +38 +79 +54 +90 +82 +53 +35 +9 +91 +26 +12 +80 +68 +31 +84 +37 +44 +55 +13 +60 +25 +86 +50 +52 +5 +39 +61 +11 +34 +77 +28 +76 +87 +21 +40 +14 +89 +48 +24 +4 +16 +78 +51 +92 +83 +49 +57 +45 +64 +73 +72 +30 +63 +7 +75 +65 +6 +29 +93 +22 +27 +47 +10 +69 +33 +8 +74 +32 +17 +18 +43 +88 +56 +15 +59 +19 +66 +42 +3 +2 +85 +71 + +> +30 +1 -0.45 +10 -0.65 +11 0.31 +12 -0.34 +13 -0.42 +15 -0.56 +16 0.44 +17 0.54 +18 0.58 +19 -0.14 +2 -0.29 +20 -0.28 +21 0.37 +22 0.37 +23 0.57 +24 1.05 +25 0.28 +26 0.29 +27 0.24 +28 0.43 +29 0.26 +3 -0.46 +30 0.36 +32 0.37 +4 -0.54 +5 -0.57 +6 -0.57 +7 -0.9 +8 -0.9 +9 -0.39 + +> +10.6 + +> +12 +1 10 donor +1 15 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 11 12 27 cation +3 7 8 24 anion +4 9 16 17 18 rings +5 11 12 13 14 27 rings +6 1 9 16 19 20 21 rings + +> +30 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000740B600000001 + +> +58.2745 + +> +61.216 + +> +10816530 23 17974572708076306936 +11796584 16 18202288000529241573 +12236239 1 18040149652506707301 +12788726 201 17418107515416728209 +13533116 47 18343303664799168093 +1361 2 18334017224187788686 +15475509 35 18130780170531392475 +20028762 73 18342458123642328366 +20775530 9 18051117099798284878 +21285901 2 17458908137017711966 +23227448 37 8429726406295167681 +2838139 119 8430311333865287435 +3004659 81 18411139142997864988 +33382 64 18411982442646487317 +338550 245 18336827610305734527 +3886686 26 16836864737766977503 +4340502 62 18271518810402413004 +46194498 28 18040435477799628820 +463206 1 18271238413009099031 +5309563 4 18121500146796883982 +5326457 24 18340491050189704057 +70251023 43 18261394386927197692 + +> +564.72 +13.32 +4.82 +1.8 +23.16 +7.59 +0.68 +4.3 +-2.52 +-5.62 +-0.02 +-0.51 +-1.25 +-0.78 + +> +1139.062 + +> +332.6 + +> +2 +5 +10 + +$$$$ +453131 + -OEChem-09031415243D + + 46 48 0 1 0 0 0 0 0999 V2000 + 0.6280 -2.1543 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3614 -2.0077 0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6411 0.3784 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7994 -0.9042 1.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2083 -1.2071 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2327 1.7721 2.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1464 2.1506 1.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4760 3.1651 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3380 2.6326 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1403 1.3966 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8136 0.9374 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4825 0.1790 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0071 0.1237 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2388 -0.9603 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5398 1.4478 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0798 0.6590 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5065 -0.6450 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6316 -0.8945 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2805 0.3063 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9724 -0.4329 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8780 -0.8667 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9710 -0.8337 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2784 -2.4152 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2121 -1.9372 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3187 0.1101 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9323 2.7304 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1700 3.8323 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2566 3.8219 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9943 3.4338 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3324 2.4174 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0562 2.3821 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5510 1.2738 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0247 2.5958 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6652 1.4699 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8195 -1.1629 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0009 -1.1871 -2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1747 -2.4617 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2256 -3.3846 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4048 -1.6519 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2260 -2.9248 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8545 -1.2126 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2333 -1.6954 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3944 0.1905 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0348 0.8419 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0971 -0.9030 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8583 -1.1166 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 20 2 0 0 0 0 + 5 22 1 0 0 0 0 + 5 46 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 33 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 36 1 0 0 0 0 + 23 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 25 44 1 0 0 0 0 + 25 45 1 0 0 0 0 +M END +> +453131 + +> +0.8 + +> +1 +11 +8 +6 +5 +7 +3 +2 +10 +4 +9 + +> +31 +1 -0.36 +10 -0.14 +11 -0.14 +12 0.03 +13 -0.03 +14 0.08 +15 -0.15 +16 -0.14 +17 -0.15 +18 0.08 +19 0.08 +2 -0.36 +20 0.54 +21 -0.15 +22 0.09 +23 0.28 +24 0.28 +25 0.28 +3 -0.36 +31 0.15 +32 0.15 +33 0.36 +34 0.36 +35 0.15 +36 0.15 +4 -0.57 +46 0.45 +5 -0.53 +6 -0.99 +7 0.41 +9 0.14 + +> +3.6 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 cation +1 6 donor +6 10 12 14 15 18 19 rings +7 11 13 16 17 20 21 22 rings +7 7 8 9 10 11 12 13 rings + +> +25 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0006EA0B00000001 + +> +121.1929 + +> +50.772 + +> +10062212 137 18343025480305404977 +1100329 8 18191877931685026816 +11578080 2 18055885810777512809 +12236239 1 18273219715755439437 +12553582 1 18342736325394289334 +12788726 201 18341899558665198112 +13009979 54 18126284147769742210 +13140716 1 18046067318571052560 +13224815 77 18342170042704378200 +13544653 18 18335135380142047925 +13911987 19 17749404697266433214 +13965767 371 17339039289522585705 +14294032 229 17131002971697393233 +14787075 74 18130507560536356192 +14955137 171 17845672454963631235 +15209289 33 18412834585653851760 +15375462 189 18272375308174111457 +16945 1 18263921197332533148 +17349148 13 18334014973899400786 +17492 54 18259986006714933022 +1813 80 18341059570241319028 +18222031 100 17632284718506980399 +200 152 18408881832909755655 +20600515 1 16343151340990249641 +20691752 17 18268696367731642905 +21267235 1 18272381900822193631 +22112679 90 17917989499317365365 +23402539 116 18272374174091645036 +23557571 272 16988853764821865700 +25147074 1 18190464866365477788 +2748010 2 17902800992084178652 +312423 11 18189904115330070278 +34934 24 18267028258774885673 +404807 14 14423706190338935936 +9981440 41 16618120730716848473 + +> +480.16 +8.76 +2.77 +1.63 +0.82 +1 +0.24 +-4.18 +-1.96 +0.64 +0.86 +-0.61 +-0.12 +-1.6 + +> +1036.537 + +> +260.5 + +> +2 +5 +10 + +$$$$ +452191 + -OEChem-09031415243D + + 42 45 0 1 0 0 0 0 0999 V2000 + -0.4252 -0.6113 -1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2458 -1.2966 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0859 -1.5145 0.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8936 -1.9136 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3238 -1.7230 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0882 0.2179 -0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1855 1.3234 -0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3016 0.8085 -0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8010 2.5229 0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0232 -0.5876 0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6603 1.9621 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5880 0.7824 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5974 3.0536 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3458 -0.3230 -0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8713 -1.6894 -0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9166 -0.6370 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8086 3.6752 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3161 -1.2026 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7640 0.1884 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5476 -3.0359 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2739 1.7028 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2728 1.2244 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7895 2.1866 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1099 0.0728 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6144 2.4140 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7867 1.6037 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3519 1.4602 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7128 0.8092 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8755 3.8461 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5895 3.5112 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0994 -0.9953 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8928 -0.8890 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0491 -0.6443 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9279 4.0140 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7917 3.3801 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4774 4.5304 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4389 -0.6475 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7839 0.8615 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1780 0.7153 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2771 -2.9755 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0456 -3.4025 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8051 -3.7891 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 +M END +> +452191 + +> +0.6 + +> +1 + +> +10 +1 -0.28 +10 0.56 +14 0.06 +15 0.56 +18 0.66 +2 -0.56 +3 -0.43 +4 -0.28 +5 -0.57 +6 0.28 + +> +2 + +> +5 +1 2 acceptor +1 5 acceptor +6 3 6 8 10 14 18 rings +6 6 7 8 9 11 13 rings +9 1 2 4 6 7 10 12 15 16 rings + +> +20 + +> +6 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006E65F00000001 + +> +72.4844 + +> +25.467 + +> +104564 63 18339372863458815860 +10863032 1 18336826493302370639 +10948715 1 17905335021960922737 +10967382 1 17546728608861182069 +1100329 8 18337382747792362649 +11578080 2 17059763546240985945 +11680986 33 18197495349508196541 +12423570 1 10265481414109231845 +12491281 212 18191035507914320680 +12553582 1 18411702101377794399 +12788726 201 18411986823254510467 +13027679 85 18337116773157509165 +13140716 1 18339078297495412961 +13538477 17 18334858269042000990 +14223421 5 17832422377686799667 +14617773 55 18261675870313968858 +14787075 74 17903086869165003980 +14790565 3 18124332522709509177 +14817 1 13498265652288174715 +15001771 113 18335983159304455287 +15076042 46 18266177227746858182 +15375462 189 18261684756263746194 +15906896 17 18198054790198855359 +16752209 62 18267862774729857341 +16945 1 18411702045521795711 +19591789 44 16537362086956207126 +19868273 325 18340214067179066382 +20510252 161 18199752431699178401 +20905425 154 18198346341063763020 +21041028 32 18124331633782173321 +21524375 3 17551783725149575492 +21731228 192 17764864697951391248 +22344851 341 18124031501203947153 +23184049 29 18411133675240538548 +2334 1 18122625221536911253 +23402539 116 18127109902102219109 +23419403 2 16385005406389385858 +23557571 272 18201432520590867682 +23559900 14 18341333302288475012 +2748010 2 18197210562768822469 +34934 24 18340764956880398108 +427121 178 17053018849848167977 +5845 1 16916206892670331889 +58807428 26 17546724855054335185 +589210 1 18266173018805482573 +6438718 38 17916867907220749973 +7364860 26 17837214044812193375 +7832392 63 18340771562967126875 +81228 2 18342454785956087457 +90525 40 18050567343914921855 + +> +382.24 +4.42 +3.72 +1.08 +1.82 +2.7 +-0.05 +-2.25 +-0.43 +-1.65 +0.88 +0.25 +-0.34 +-0.4 + +> +823.765 + +> +202.5 + +> +2 +5 +10 + +$$$$ +451515 + -OEChem-09031415243D + + 32 33 0 1 0 0 0 0 0999 V2000 + 1.3195 -1.1423 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1211 -2.9261 -0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5513 1.8844 -1.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2075 -0.2450 1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7039 -0.0243 -0.9439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5925 0.8625 1.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8652 0.8129 -0.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7769 1.9150 1.7215 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.9401 2.8774 2.3116 N 0 5 0 0 0 0 0 0 0 0 0 0 + 2.2915 0.7648 -0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5562 -0.0022 -1.6363 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3790 1.2379 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5367 -0.6824 -0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9448 -1.6268 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9364 -1.0383 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6887 0.9575 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0634 -1.1738 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1489 -0.1774 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2929 -2.2736 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2352 1.3231 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3544 -0.0710 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8008 2.1296 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9959 1.4860 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2937 -0.7195 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1769 -1.7028 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8841 -1.3105 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1681 -1.7821 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5888 1.5087 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2795 -3.1897 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4740 -1.8605 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4331 -2.9481 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1617 -2.8729 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 18 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 27 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 32 1 0 0 0 0 +M CHG 2 8 1 9 -1 +M END +> +451515 + +> +0.6 + +> +1 +19 +17 +4 +45 +46 +9 +29 +43 +39 +34 +31 +37 +30 +41 +48 +6 +42 +38 +7 +12 +16 +21 +15 +47 +25 +22 +20 +36 +32 +24 +26 +40 +14 +35 +5 +10 +28 +27 +33 +3 +18 +13 +23 +44 +11 +2 +8 + +> +21 +1 -0.56 +10 0.25 +11 0.58 +13 0.28 +14 0.28 +15 -0.04 +16 0.69 +17 -0.12 +18 0.62 +19 0.14 +2 -0.68 +27 0.15 +28 0.37 +29 0.4 +3 -0.57 +4 -0.57 +5 -0.47 +6 -0.56 +7 -0.49 +8 0.69 +9 -0.37 + +> +4 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 7 donor +5 1 10 11 12 13 rings +6 5 7 15 16 17 18 rings + +> +19 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0006E3BB00000001 + +> +41.0148 + +> +40.601 + +> +10366900 7 18339642351160457510 +11640471 11 15984529122226321680 +12403259 327 18200049386138794635 +12507560 18 17978506429867378169 +12633257 1 18339913909115808754 +12716301 132 17605257502714771213 +13134695 92 17986657200133032188 +14178342 30 17974857477503956427 +14251745 187 17894919533295288194 +15238133 3 17986978282976588272 +15295992 7 18270110198441833897 +16752209 62 17095510769915572919 +16945 1 18040155140630275950 +17357990 137 16415766348715773076 +17804303 29 17969795089503764359 +18981168 100 15050616100345650910 +19049666 15 18265039259013659692 +19784866 135 17604150302910912674 +20600515 1 17685497542507559382 +20645477 70 16524712794627565899 +21524375 3 16912554457188562536 +21731516 1 15792277297774564449 +22112679 90 15864617380681189636 +22892500 29 18059585706111554905 +23175994 123 18056755438738481710 +232386 152 16226589862782547328 +23419403 2 18195786523491353340 +23526113 38 17977081488868336286 +23559900 14 18260269676451534991 +2748010 2 17968364646318891239 +31174 14 18272652376297942641 +3286 77 18343585114443612987 +3797600 57 15982298329187676467 +568465 68 18341043013458935838 +598444 67 18043528313687537991 +7364860 26 17896055376061542068 +81228 2 18040988588183174765 + +> +342.63 +5.51 +2.6 +1.92 +2.63 +0.74 +0.93 +1.81 +1.54 +-1.16 +0.7 +-0.78 +-1.36 +1.92 + +> +718.757 + +> +192.6 + +> +2 +5 +10 + +$$$$ +448537 + -OEChem-09031415243D + + 40 41 0 0 0 0 0 0 0999 V2000 + -5.9857 0.2503 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9857 -0.2502 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4341 -0.5216 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4340 0.5213 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0168 -1.9786 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0168 1.9783 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9021 -0.3171 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9020 0.3171 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1886 -2.5717 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1880 2.5722 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5662 -0.2252 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5661 0.2240 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5646 -0.2247 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5645 0.2257 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9478 -0.0330 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9477 0.0319 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9462 -0.0325 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9461 0.0337 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6378 0.0632 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6379 -0.0632 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9048 -2.1014 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7679 -2.5725 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7676 2.5719 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9050 2.1008 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5208 -3.6117 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7421 -2.5699 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9434 -2.0283 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9424 2.0290 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5206 3.6120 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7430 2.5710 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0386 -0.2990 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0386 0.2968 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0376 -0.2986 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0374 0.3004 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4748 0.0401 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4808 -0.0428 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4781 0.0416 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4720 -0.0386 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2981 0.2935 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2975 -0.2930 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 39 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 40 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 +M END +> +448537 + +> +0.6 + +> +1 +3 +2 + +> +28 +1 -0.53 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.53 +20 0.08 +3 -0.17 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.45 +4 -0.17 +40 0.45 +5 0.14 +6 0.14 +7 0.03 +8 0.03 + +> +4 + +> +6 +1 1 donor +1 10 hydrophobe +1 2 donor +1 9 hydrophobe +6 7 11 13 15 17 19 rings +6 8 12 14 16 18 20 rings + +> +20 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0006D81900000001 + +> +60.231 + +> +30.446 + +> +10366900 7 18186514428534874893 +104564 63 18339924792832442081 +10906281 52 18129397028286092948 +11646440 116 18130798871235594657 +12592029 89 16950278473467191938 +12788726 201 18270697410649816016 +13140716 1 18266458895859843337 +13533116 47 18340201896197096762 +13760787 19 16660644076447957075 +14115302 16 18186806919849492430 +14341114 176 15647057049052281551 +15099037 51 18335139812416525942 +15848700 24 18202843262111810220 +15848702 151 16988848262958300981 +16752209 62 18335696105492573576 +16945 1 18410855473013063775 +1813 80 18272378572207267076 +18186145 218 18338228362096015613 +187816 3 18410857663704853992 +19141452 34 17131829889222033293 +19784866 9 18113613452605694563 +200 152 16950282905968490344 +20028762 73 18055641861278493167 +20600515 1 18340218469921978116 +20645477 70 16009301016701038466 +21285901 2 17917162606291067244 +23175994 123 18333735723499757565 +23402539 116 17988639696664490244 +23493267 7 17313098635762053785 +23557571 272 17489592229515708168 +23559900 14 15554438621982335170 +266924 87 18194116322357846868 +347723 3 18410856551049855057 +34934 24 18129105515976021729 +3545911 37 15719391732852524422 +4072396 5 18261662693185545291 +4214541 1 15791727494979709055 +465052 167 17240208741576471315 +474 4 17917140731779840409 +59755656 215 18270402685366324510 +633830 44 18342455975941661781 +69090 78 17060620005479420895 +7226269 152 18410853270196137312 +7495541 125 17531535390133293585 +77779 3 15719110262139125926 +81228 2 18128838385973970688 +8272917 22 16660357039657468298 +9971528 1 17775283884826915592 + +> +399.85 +10.42 +1.74 +1.37 +0 +0 +0.06 +0 +1.28 +0 +-0.74 +0 +0 +-0.06 + +> +850.96 + +> +224.1 + +> +2 +5 +10 + +$$$$ +446541 + -OEChem-09031415243D + + 43 44 0 0 0 0 0 0 0999 V2000 + 3.4717 -2.4998 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1942 2.9361 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1139 -1.0962 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7867 -3.2666 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6212 -2.6460 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6038 -0.8967 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7502 -0.3500 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5367 0.9221 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8624 -1.0188 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5461 0.9803 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4220 1.6219 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7421 -0.4139 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6696 1.6365 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8333 -1.2614 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3174 -2.3902 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8679 1.5274 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5040 1.7069 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0853 1.0319 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2363 0.9298 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6493 -0.5201 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3680 0.5011 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7631 3.9012 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5148 -1.3353 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8579 1.2614 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4620 2.7005 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8509 -1.4393 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8134 -0.9439 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7184 1.9047 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2490 2.2317 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0293 1.0264 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9895 2.4343 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0930 1.4905 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9667 1.4060 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9917 -0.9887 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4789 -0.5500 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4336 0.6009 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1058 -0.5596 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8444 1.0498 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1961 -2.0115 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7402 3.5721 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1875 4.8268 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7964 4.1054 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8864 -3.1807 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 23 1 0 0 0 0 + 5 43 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 14 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 +M END +> +446541 + +> +0.8 + +> +8 +64 +86 +38 +62 +97 +82 +30 +4 +79 +9 +74 +10 +70 +69 +47 +58 +27 +24 +102 +2 +91 +104 +51 +5 +34 +11 +19 +103 +95 +44 +96 +106 +3 +60 +68 +55 +12 +93 +37 +50 +89 +42 +1 +101 +63 +15 +16 +21 +45 +67 +13 +73 +6 +80 +72 +61 +107 +81 +35 +105 +85 +99 +65 +66 +33 +71 +26 +54 +100 +46 +32 +14 +109 +84 +31 +40 +18 +36 +75 +90 +52 +112 +111 +20 +98 +39 +29 +43 +88 +17 +59 +57 +23 +41 +7 +78 +110 +56 +83 +48 +94 +108 +25 +87 +53 +92 +77 +28 +76 +22 +49 + +> +26 +1 -0.43 +10 -0.14 +11 0.08 +12 0.08 +13 0.28 +14 0.42 +15 0.63 +16 -0.29 +17 0.14 +18 -0.28 +19 0.14 +2 -0.36 +20 0.06 +21 0.14 +22 0.28 +23 0.66 +28 0.15 +3 -0.53 +39 0.45 +4 -0.57 +43 0.5 +5 -0.65 +6 -0.57 +7 -0.14 +8 -0.14 +9 0.09 + +> +6.4 + +> +9 +1 2 acceptor +1 21 hydrophobe +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +3 5 6 23 anion +5 1 7 9 14 15 rings +6 7 8 9 10 11 12 rings + +> +23 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0006D04D00000008 + +> +60.8708 + +> +45.821 + +> +10498660 4 13912328967119538551 +10759866 29 18412266168043578391 +11578080 2 18056172714529634504 +12400797 292 18412544335837526249 +12553582 1 18339079259642141563 +12788726 201 17703803483471141513 +13004483 165 17758948234350859416 +14576447 43 18410857620692033454 +15537594 2 18271257113681197431 +16752209 62 17774429513564597573 +17349148 13 18260264132049565776 +18915474 69 18343019978003853935 +20291156 8 18341889637153457783 +20645477 70 18040726848064413057 +21634736 98 18341610442841291467 +221490 88 18337677524097938707 +23379529 103 18131361829204639279 +23402539 116 17898857838328524202 +235170 7 17240480338539825407 +23598288 3 18055092985858469929 +23598291 2 18270973353370545529 +238 59 18262523722295687152 +2748010 2 17685800285824975584 +339767 52 18199454498539664655 +463206 1 18337398153491926114 +59444896 2 11363308706647447666 +602551 16 17060054787767618070 +633830 44 17676777495764934369 +7471813 234 18263928731237900580 + +> +438.11 +8.05 +3.64 +1.54 +6.41 +0.55 +-0.05 +-2.59 +2.92 +-2.78 +-0.26 +0.71 +-0.27 +-1.81 + +> +929.782 + +> +247.5 + +> +2 +5 +10 + +$$$$ +445154 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + -4.8060 -2.1619 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1010 2.4953 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2037 -0.3631 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7324 -0.2540 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1022 0.2574 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2763 -0.4793 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6650 0.4755 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2240 1.0281 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5810 -1.3290 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9593 -1.1159 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6023 1.2414 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6160 -0.8654 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9667 1.1719 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4698 0.1693 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9944 -1.0739 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3451 0.9632 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8590 -0.1596 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0093 -1.5130 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3752 1.4977 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5829 1.8840 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1858 -2.3318 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9849 -1.5927 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5852 2.0524 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5451 0.3285 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3829 -1.9498 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0137 1.6788 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2831 -2.9751 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0717 2.4585 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3814 -1.1862 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 +M END +> +445154 + +> +0.6 + +> +2 +1 + +> +29 +1 -0.53 +10 0.08 +11 0.08 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 0.15 +19 0.15 +2 -0.53 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.45 +28 0.45 +29 0.45 +3 -0.53 +4 0.03 +5 0.03 +6 -0.18 +7 -0.18 +8 -0.15 +9 -0.15 + +> +2 + +> +5 +1 1 donor +1 2 donor +1 3 donor +6 4 8 9 10 11 14 rings +6 5 12 13 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +20 + +> +0006CAE200000002 + +> +49.607 + +> +25.373 + +> +10014705 185 18113896031716294869 +10595046 47 18336547204748856716 +10616163 171 18411139168604729455 +10912923 1 18187081750179493368 +11315181 36 18408040727672988104 +12107183 9 17759799252039973274 +12236239 1 18409449181189184810 +12670546 56 18335415789967024916 +13167823 11 18409165519488960790 +13288520 33 18341894117163180047 +13583140 156 17418363684266412222 +13675066 3 17917988373888227614 +13760787 5 17095249124728923956 +14251718 22 18342739650105047618 +14508225 48 18268695264937878261 +14528608 73 18261398892510980172 +15042514 8 18197498635496392455 +15196674 1 18410012152227455220 +15788980 27 18335424569011851848 +17834072 33 18335421296283708566 +17844677 252 18342745143141762304 +18186145 218 16805040731158450208 +18681886 176 18341610452132742322 +19489759 90 18273493468396678499 +200 152 18409728490811561187 +20279233 1 16343705430420501028 +20281475 54 18334286548670597554 +20300324 65 18411419544506804761 +20612939 158 17531251699174972428 +20645477 56 18343023242838589761 +20645477 70 18113333094642728002 +21033648 29 16199857384941753498 +21065198 48 18335136479680159738 +21267235 1 18336553788659707179 +21426921 1 18413670210707749065 +21709351 56 18333446543356635732 +22646028 1 18408039628150693958 +2297311 6 18060430126488230821 +2306618 200 18060146427472796449 +23402539 116 18411415107288824917 +23402655 69 18334859407387734340 +23557571 272 18131357401076973429 +23559900 14 18341321301327255049 +29717793 49 18412825789666403054 +300161 21 18334006181684594920 +34797466 226 17559968769623523516 +3545911 37 18342178830044039441 +4214541 1 18410292501738007581 +474 4 17387136575323497100 +4990 188 18272660034662488046 +5104073 3 18407759244275226768 +542803 24 18342177765198079148 +559249 180 18410570643915243458 +573450 72 18410005520634134347 +6327066 14 18045495310569268317 +67856867 119 18336545040212544260 +7495541 125 17774720977917645392 +77779 3 18409731759423929284 +9709674 26 18409738356367816490 +9971528 1 17822009839695352596 + +> +332.24 +12.88 +1.74 +0.72 +5.99 +0.25 +0 +-0.98 +-0.25 +-2.21 +0.01 +0.19 +0.01 +-1.17 + +> +719.006 + +> +182.8 + +> +2 +5 +10 + +$$$$ +444795 + -OEChem-09031415243D + + 50 50 0 0 0 0 0 0 0999 V2000 + 7.9777 1.3595 1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0170 -0.1977 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8986 -0.8277 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2894 -0.1446 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2322 1.3333 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7885 0.0349 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2935 2.0538 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9888 1.3311 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0439 -2.2043 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5700 -1.0618 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5082 -0.6273 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9820 2.2288 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3295 -0.0284 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0052 -0.6280 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0543 -2.0586 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1560 0.0152 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5130 -0.4843 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5907 0.2675 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9979 -0.1363 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2798 -1.5465 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9399 0.7688 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4034 0.5524 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0142 -0.6423 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6793 -0.2504 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8993 1.4764 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2339 1.7733 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0866 3.0493 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8045 2.2063 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1391 -2.0955 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1945 -2.8651 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9368 -2.7301 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3760 -1.6100 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6541 -1.6520 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4217 -0.1192 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5374 -1.6385 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2540 1.6871 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4649 2.8562 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4948 2.8974 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3019 0.9743 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4010 -2.1352 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0428 -2.5069 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5045 -2.7086 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0874 1.0467 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6649 -1.4955 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4233 1.2881 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9695 -1.6851 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3320 -1.8275 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7428 -2.2676 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6419 1.7555 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9541 1.2649 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 1 50 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 49 1 0 0 0 0 +M END +> +444795 + +> +0.8 + +> +1 +6 +14 +10 +22 +8 +17 +16 +19 +5 +18 +2 +13 +11 +3 +4 +7 +21 +15 +20 +9 +12 + +> +25 +1 -0.65 +11 -0.15 +12 0.14 +13 -0.15 +14 -0.14 +15 0.14 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.14 +2 -0.57 +20 0.14 +21 -0.14 +22 0.71 +3 0.14 +35 0.15 +39 0.15 +43 0.15 +44 0.15 +45 0.15 +49 0.15 +50 0.5 +6 -0.14 +7 0.14 +8 -0.28 + +> +5.8 + +> +7 +1 1 acceptor +1 15 hydrophobe +1 2 acceptor +1 20 hydrophobe +3 1 2 22 anion +3 3 9 10 hydrophobe +6 3 4 5 6 7 8 rings + +> +22 + +> +0 + +> +0 + +> +4 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006C97B00000001 + +> +57.5067 + +> +35.578 + +> +10 15 18408041805625286114 +10299344 5 16732984224285194944 +10369192 42 18060137639210216085 +10411042 1 18048599511473347115 +11315181 36 17095245847605501795 +12091667 2 18408603677763617935 +125118 31 18411139152200261896 +12596602 18 18040148496869854504 +13073987 5 18114458964363083922 +13288520 33 9007054669689907263 +13403585 85 18334012783218296421 +13964095 4 11743843559821938232 +14251764 18 18040433296172194750 +14844126 61 17749682899905943227 +14849402 71 17459482207248936444 +14933364 13 18411700980791990436 +15183329 4 13470689230801634980 +15461852 350 17775278387853930597 +15716309 27 14634868652203132808 +17093844 174 18408884044997196273 +17780758 139 17167867474271468913 +17844677 252 18409174306949753124 +18006028 8 11818994084749097254 +18927931 339 18114188544991103599 +19377110 9 16805597049893460672 +19489759 90 17676488350050115833 +20281389 69 18412260649712254984 +21033648 29 18271794744348871608 +23402539 116 18040154028946032335 +4073 2 18187372038472027666 +5104073 3 18115306661609922522 +5758199 1 17676206879764044210 +59682541 35 18410014372772968563 +636775 72 18271244916265221489 +9953998 17 18333733511897444761 + +> +441.01 +22.91 +1.98 +1.03 +39.06 +0.1 +0.29 +5.41 +5.1 +-2.55 +-0.38 +-0.65 +-0.02 +1.55 + +> +887.156 + +> +258.7 + +> +2 +5 +10 + +$$$$ +444036 + -OEChem-09031415243D + + 65 68 0 1 0 0 0 0 0999 V2000 + 3.8475 1.8240 -0.4353 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7514 -0.1851 -1.1343 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3163 -2.4558 1.5275 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7211 3.6098 -0.6495 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5939 -0.7630 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9311 2.7513 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5702 0.1591 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7875 -1.4342 -0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4872 -0.2207 -2.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1565 0.4089 0.7372 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1813 -0.7844 0.8335 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2645 -0.3771 1.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7969 0.5685 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4749 -0.3708 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9005 -1.7662 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6538 1.3309 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4054 -1.5860 1.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8249 1.7563 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3201 0.9403 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1507 -1.6267 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2811 1.2062 2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6207 -1.2815 1.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0976 -0.3742 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0317 -2.8722 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7202 0.4378 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5964 1.8144 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8207 1.7364 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1098 -0.7387 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8262 1.3756 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7023 -1.5048 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5515 0.1137 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3742 -2.4281 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4256 2.5151 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6383 -1.7790 -3.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1462 -1.2791 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2876 0.1488 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7161 -1.5208 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5554 -2.7929 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7565 0.8275 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2369 2.2534 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9033 -1.3556 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0947 2.2250 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8228 -2.2341 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0429 -2.2720 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7642 0.6303 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8756 2.1154 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3148 1.5223 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7765 -0.8014 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5614 -3.2545 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1208 -2.8583 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8273 -3.6593 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6669 1.8220 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0689 1.4588 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3172 2.8623 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3395 2.6898 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4385 3.4929 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6359 -1.6782 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1388 2.0004 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9809 -3.3337 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3274 -2.7446 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2322 1.7893 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3769 2.8267 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6865 -1.4750 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4112 -2.4758 -4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0210 -0.8839 -3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 56 1 0 0 0 0 + 7 25 2 0 0 0 0 + 8 30 2 0 0 0 0 + 9 31 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 28 2 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 55 1 0 0 0 0 + 28 31 1 0 0 0 0 + 28 57 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 58 1 0 0 0 0 + 30 32 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 59 1 0 0 0 0 + 32 60 1 0 0 0 0 + 33 61 1 0 0 0 0 + 33 62 1 0 0 0 0 + 34 63 1 0 0 0 0 + 34 64 1 0 0 0 0 + 34 65 1 0 0 0 0 +M END +> +444036 + +> +1 + +> +1 +3 +2 +4 + +> +27 +1 -0.37 +13 0.34 +14 0.34 +18 0.28 +19 0.28 +2 -0.34 +22 0.48 +23 -0.28 +25 0.65 +27 -0.29 +28 -0.14 +29 -0.14 +3 -0.34 +30 0.66 +31 0.54 +32 0.06 +33 0.57 +4 -0.34 +5 -0.43 +55 0.15 +56 0.4 +57 0.15 +58 0.15 +6 -0.68 +7 -0.57 +8 -0.57 +9 -0.57 + +> +7.4 + +> +9 +1 34 hydrophobe +1 6 acceptor +1 6 donor +1 8 acceptor +1 9 acceptor +5 10 11 14 15 17 rings +6 10 11 12 13 16 18 rings +6 12 13 19 20 22 23 rings +6 19 23 27 28 29 31 rings + +> +34 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006C68400000001 + +> +131.6002 + +> +45.769 + +> +10369192 42 18123763208199728180 +10498660 4 18040154006922439825 +12553582 1 18187937114465428217 +13150687 139 18059299885567399364 +13224815 77 18334295348894875161 +13533116 47 16128363862207967647 +13782708 43 17487900004328413830 +13911987 19 17772483528128467768 +15082195 135 17749119897890213302 +15361156 5 17986972764085972796 +18608769 82 17822570621096256979 +20511986 3 16878204442594625307 +20645477 70 18059573559949466198 +20775530 9 16482780285671052934 +22182313 1 18188506768514437674 +22393880 68 18113623369395374947 +23559900 14 18261668156668997066 +23569914 152 17333072136876126407 +239999 70 18413106135325274766 +34797466 226 18411136939906372221 +4093350 32 18131353003373308253 +460360 51 17458070347891277377 +46194498 28 18272655615183351860 +5104073 3 17749107785734578113 +5895379 119 15575548030092018078 +633830 44 18270409273887990585 + +> +652.39 +12.76 +3.02 +2.39 +5.33 +0.8 +1.6 +1.71 +6.06 +-3.62 +0.14 +-0.52 +-1.43 +1.67 + +> +1399.005 + +> +364.6 + +> +2 +5 +10 + +$$$$ +443951 + -OEChem-09031415243D + + 53 56 0 1 0 0 0 0 0999 V2000 + -3.6613 1.0239 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1016 -2.4593 -0.2700 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3940 -0.4766 -0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1289 0.2756 0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2239 0.6077 0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6629 -0.0612 -0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1005 -1.5921 -0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3112 0.2011 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4858 -0.7762 -1.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1401 -1.9038 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9941 -2.2237 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8766 0.8538 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0477 0.3584 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2541 -0.9134 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2135 1.0949 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2275 -3.8865 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9349 2.1723 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5554 -0.9443 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2885 2.3995 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1191 2.9219 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 0.4264 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3559 1.5242 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9475 -0.1114 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6426 0.8320 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9870 0.6566 2.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1418 0.1479 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6177 -1.7926 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6904 1.2293 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2217 0.0979 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0437 -0.6576 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5633 -2.9062 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6421 -1.8654 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8714 -2.8797 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4805 -2.4815 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6836 -4.4963 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7242 -4.1396 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8653 -4.1989 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1236 -0.8254 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0606 2.6428 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1323 -1.7131 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0829 0.5306 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1966 2.9872 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1294 3.9409 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4425 1.9655 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1628 2.3425 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8951 -0.2503 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5810 -1.1230 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5681 0.4121 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8817 0.0115 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4767 1.5404 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0236 0.8117 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3870 1.6420 2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8057 0.1087 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 38 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 41 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 19 2 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 +M END +> +443951 + +> +0.8 + +> +1 +10 +3 +5 +2 +8 +4 +7 +6 +9 + +> +27 +1 -0.57 +10 0.18 +11 0.27 +12 -0.14 +14 -0.18 +15 -0.15 +16 0.27 +17 -0.15 +18 -0.3 +19 -0.15 +2 -0.81 +20 -0.15 +21 0.69 +22 0.3 +23 0.3 +3 -0.73 +38 0.37 +39 0.15 +4 0.03 +40 0.15 +41 0.27 +42 0.15 +43 0.15 +5 -0.66 +6 0.14 +7 0.27 +9 0.3 + +> +6 + +> +9 +1 1 acceptor +1 2 cation +1 3 donor +1 4 cation +1 4 donor +5 4 13 14 15 18 rings +6 12 13 15 17 19 20 rings +6 2 6 7 8 9 11 rings +6 6 7 10 12 13 14 rings + +> +25 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006C62F00000001 + +> +52.1939 + +> +45.908 + +> +10042902 136 14201694098989168641 +10498660 4 15697445408380869601 +10670039 82 16916522370940665936 +11045977 3 17385722474061728387 +11370993 144 17821449053962232673 +11640471 11 17846501387857114219 +12236239 1 18060131042103291629 +12390115 104 17975987780227102532 +12596602 18 18272088335538801657 +12633257 1 17822014207275795667 +12788726 201 17769928301222275735 +13140716 1 18335134345150121822 +13540713 5 18119235415073741878 +13583140 156 17241307110737541767 +14341114 176 17676209061112038805 +14790565 3 18334855018227174564 +14955137 171 18262523594116828006 +15475509 35 16226314925025630392 +15475509 8 18271255924360170998 +20157964 124 18339079286240133325 +20739085 24 18267024951628890674 +21033650 10 15984563159905335736 +21756936 100 18199188580076795188 +22122407 14 18340497694605280281 +23557571 272 14691989419733175141 +23559900 14 16805904917433623215 +2871803 45 9871750221692397038 +3459 110 17894915186724892691 +3472631 163 16773503456102802633 +351380 3 12035450536546826465 +38570 142 18117017657060621212 +4098825 35 11455902343050441667 +469060 322 17393043258966490769 +474 4 18342741788877669131 +5104073 3 18189881197357971800 +5895379 119 16702034101239708176 +633830 44 18202004317512086087 +7970288 3 11025797608984955329 + +> +488.69 +11.54 +3.09 +1.69 +10.95 +1.68 +0.63 +-7.33 +4.41 +-2.26 +-0.75 +1.47 +-0.05 +-1.35 + +> +1046.985 + +> +268.8 + +> +2 +5 +10 + +$$$$ +443944 + -OEChem-09031415243D + + 54 55 0 1 0 0 0 0 0999 V2000 + 0.3295 2.9131 0.8095 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7437 -3.1663 1.2353 I 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6683 0.1360 -0.2204 I 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8652 0.9679 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0507 -2.5655 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5865 -1.8352 -1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1187 1.7591 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4279 1.6620 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8649 -0.1217 2.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9464 4.1567 -1.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5432 -3.0329 -1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4063 -0.2919 0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4391 2.4413 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7678 -2.3803 0.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8394 -0.3495 0.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4973 -1.2179 -0.6885 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0222 -1.1844 -0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.5403 0.2551 -0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4514 1.0548 0.4051 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.0321 0.3056 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5295 -0.1812 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9126 -0.1074 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4865 1.1284 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6503 -1.2760 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8405 1.1977 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0043 -1.2068 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5994 0.0301 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9559 3.2207 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4949 3.0326 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9809 -3.1908 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0023 2.2131 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8666 -4.3662 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0340 -0.8171 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1983 -0.9211 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3217 -1.7537 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3871 0.7882 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0485 1.6345 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0359 -0.2806 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2526 -0.1694 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6270 -0.1811 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3058 -2.8635 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2270 -2.7384 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9976 1.1307 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8914 2.0814 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1127 -2.7194 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0275 3.3828 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7838 2.6851 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4612 4.1960 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9828 1.8610 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6637 1.3632 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9936 2.8348 -3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7895 -4.0201 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1227 -4.9048 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3393 -5.0436 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 41 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 42 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 43 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 44 1 0 0 0 0 + 9 21 2 0 0 0 0 + 10 29 2 0 0 0 0 + 11 30 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 45 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 23 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 31 1 0 0 0 0 + 30 32 1 0 0 0 0 + 31 49 1 0 0 0 0 + 31 50 1 0 0 0 0 + 31 51 1 0 0 0 0 + 32 52 1 0 0 0 0 + 32 53 1 0 0 0 0 + 32 54 1 0 0 0 0 +M END +> +443944 + +> +1 + +> +1 +90 +98 +8 +81 +64 +61 +79 +32 +93 +46 +63 +47 +67 +45 +86 +38 +94 +28 +52 +83 +6 +41 +88 +14 +21 +76 +50 +91 +17 +84 +24 +31 +70 +72 +33 +39 +77 +25 +2 +66 +43 +16 +9 +69 +11 +97 +58 +5 +34 +101 +85 +55 +44 +20 +54 +26 +89 +40 +65 +7 +59 +36 +87 +57 +56 +53 +23 +13 +49 +4 +95 +35 +99 +73 +30 +92 +71 +15 +10 +74 +37 +12 +68 +22 +100 +18 +29 +80 +19 +42 +78 +96 +51 +3 +48 +60 +82 +62 +27 +75 + +> +38 +1 -0.08 +10 -0.57 +11 -0.57 +12 -0.73 +13 -0.48 +14 -0.55 +15 0.3 +16 0.28 +17 0.28 +18 0.28 +19 0.56 +2 -0.08 +20 0.28 +21 0.54 +22 0.09 +23 0.08 +24 0.08 +25 0.12 +26 0.12 +27 0.08 +28 0.3 +29 0.57 +3 -0.08 +30 0.57 +31 0.06 +32 0.06 +38 0.37 +4 -0.56 +41 0.4 +42 0.4 +43 0.4 +44 0.4 +45 0.37 +5 -0.68 +6 -0.68 +7 -0.68 +8 -0.68 +9 -0.57 + +> +9.2 + +> +19 +1 1 hydrophobe +1 10 acceptor +1 11 acceptor +1 12 donor +1 14 donor +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +6 22 23 24 25 26 27 rings +6 4 15 16 17 18 19 rings + +> +32 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0006C62800000001 + +> +141.4642 + +> +96.483 + +> +10411042 1 18051693249014199922 +10554248 39 18342443826091150685 +10595046 47 18272365417091191217 +10675989 125 18336269028508184640 +10721379 63 18412835685487174430 +10930396 42 18116130210118455298 +11578080 2 16734129984031520110 +11796584 16 16845574257634384735 +12107183 9 17912933777359761257 +12788726 201 17632021871220606001 +13540713 4 17751100160949403106 +14068700 675 18199187274749661138 +15183329 4 18202281395043645697 +15439362 3 18335424608015041996 +15840311 113 18259987047120801573 +17909252 39 18343019982641901320 +20775438 99 18267853042318919758 +21033648 144 17605829455130706820 +21033648 29 14058374974490767708 +221357 26 18336262340990513857 +22149856 69 18266472077985166907 +23522609 53 17987540216025132665 +23559900 14 18343010078521195595 +25223398 141 17096675212253314954 +3004659 81 18272649021849811490 +3103668 31 17686339772150623372 +376196 1 17898852619869413320 +4280585 95 18195805159803278842 +4353968 344 17762354522751752222 +44317340 157 18409173229487805921 +46194498 28 18260266334787643804 +474 4 17822286950367988273 +5081480 168 17968380048082028110 +513532 50 18201727284128015540 +59682541 52 18412536618266468917 +59755656 215 18411138048208290410 +6287921 2 18187646937684476988 +70251023 43 18339083657683391274 + +> +632.45 +14.75 +4.94 +1.57 +24.48 +0.9 +-0.24 +0.04 +-4.85 +-8.33 +-1.06 +-0.75 +-0.27 +-0.75 + +> +1254.53 + +> +385.6 + +> +2 +5 +10 + +$$$$ +443943 + -OEChem-09031415243D + + 63 67 0 1 0 0 0 0 0999 V2000 + 5.4544 2.7540 -1.1637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5045 -0.4209 -1.1586 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8641 -0.5535 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4876 -2.2240 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9389 2.7771 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8594 0.8437 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6907 -0.8043 -1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4079 0.6451 0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5961 -0.6511 0.6959 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8671 -0.4037 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7982 0.0296 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5703 0.4041 -0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4938 -1.4872 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9250 -1.1455 1.1404 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7424 1.4185 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7677 1.6731 -0.4638 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1159 0.6227 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5865 -1.7439 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5176 1.5241 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7590 -0.7298 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0660 -1.5524 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9311 1.0115 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4583 -1.8460 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7581 1.2100 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4218 1.5706 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2737 1.0932 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8956 -1.1839 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8398 2.1853 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8907 -1.8075 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6358 -2.8652 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6864 -0.3439 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5550 -1.1955 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9046 0.1623 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3551 -1.1868 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2754 -2.5568 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -0.9615 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8524 0.8527 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2341 2.3830 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1547 2.0001 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 -2.2786 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4740 -2.3875 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5398 1.7588 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0987 1.0464 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9974 2.4836 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1812 -1.0541 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5331 -2.5392 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3653 0.6870 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4833 2.2649 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4710 1.5023 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8124 1.3446 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2478 2.6186 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4750 3.5398 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6401 1.4407 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7477 1.6984 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3137 -2.1509 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3147 3.0150 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3476 1.9016 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3704 -2.7884 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9217 -1.4795 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5019 -1.1059 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0638 -3.8697 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6142 -2.9217 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5630 -2.5924 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 52 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 31 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 30 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 30 63 1 0 0 0 0 +M END +> +443943 + +> +0.8 + +> +1 +2 + +> +22 +1 -0.29 +11 0.34 +12 0.34 +14 0.28 +16 0.28 +17 0.14 +2 -0.34 +20 -0.28 +21 0.14 +22 0.45 +23 0.56 +26 0.06 +27 -0.14 +28 0.35 +3 -0.56 +31 0.49 +4 -0.56 +5 -0.68 +52 0.4 +55 0.15 +6 -0.57 +7 -0.57 + +> +4 + +> +12 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +3 23 29 30 hydrophobe +5 3 4 11 14 23 rings +5 8 9 11 13 14 rings +6 10 12 17 18 20 21 rings +6 17 20 24 26 27 31 rings +6 8 9 10 12 15 16 rings + +> +31 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +0006C62700000001 + +> +110.5394 + +> +61.65 + +> +10366900 7 18202005485690761225 +10369192 42 17972045996702977756 +10498660 4 17967535670465152873 +10906281 52 18115603663205007824 +11578080 2 16733526261758191412 +11595378 159 14189575191454491179 +12107698 1 18338233757097217926 +12236239 1 18342735201030826857 +12553582 1 17968388848665416681 +12596602 18 15626218000866175746 +13150687 139 18200043975224093076 +13224815 77 18260832587502155467 +13533116 47 17917709102493652847 +13583140 156 15410035258991673427 +13911987 19 18056492870424560112 +14790565 3 17899692359217500589 +15081414 286 18335715978021636665 +15238133 3 14418125206316603223 +15788980 27 14490187215443878065 +15961568 22 17894631495693309596 +16752209 62 17823693075700804105 +17349148 13 18343303644020358527 +18608769 82 17749954500836937163 +200 152 18272643563768732857 +20511986 3 16878488150817108275 +20645477 70 18343580720465547382 +20691752 17 17676494886811317280 +20715895 44 17603859026934974525 +21033650 10 17459473247540649653 +21285901 2 18408599236656593197 +22149856 69 18202009837278563555 +22182313 1 17969523643291202538 +22393880 68 18261385603792443359 +23558518 356 18194970638571801000 +23559900 14 18408606929359562912 +23569914 152 17403155016821021783 +239999 70 18408603643688768302 +24771750 20 17612323244030403269 +3004659 81 18341328903466698534 +34797466 226 18408322198876776383 +34934 24 18113895017512948475 +46194498 28 18411421683332096558 +5283173 99 18187356589537752989 +59755656 215 18334013900421483444 +633830 44 18338241444845909265 +70251023 43 18129105528708027030 +9709674 26 18408891723960994962 + +> +603.21 +12.35 +2.79 +1.69 +7.31 +0.21 +-0.02 +0.69 +5.37 +-3.06 +0.51 +-0.08 +-0.48 +0.69 + +> +1307.438 + +> +336 + +> +2 +5 +10 + +$$$$ +443372 + -OEChem-09031415243D + + 32 32 0 1 0 0 0 0 0999 V2000 + -0.9775 0.7588 -1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9089 1.4885 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4916 -1.1716 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0899 0.5721 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7058 0.8367 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7555 0.0460 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0893 -0.1847 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6886 0.3014 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0595 -1.6543 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4690 0.4220 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6619 1.1506 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9611 -1.0258 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9476 0.6572 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2468 -1.5192 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2400 -0.6777 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7550 1.8967 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5137 0.0771 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7055 -0.9934 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8779 -0.1125 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1270 1.5549 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9436 -2.1742 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0669 -1.7745 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1944 -2.1862 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4961 1.4724 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2315 -0.1125 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7531 0.3745 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4327 2.1904 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2085 -1.6936 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8898 1.0673 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4694 -2.5591 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5260 2.3726 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0488 -0.4535 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 29 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 +M END +> +443372 + +> +0.6 + +> +2 +15 +34 +36 +23 +3 +10 +14 +7 +37 +25 +11 +6 +35 +18 +13 +24 +9 +16 +27 +38 +19 +12 +8 +29 +1 +33 +5 +17 +4 +26 +32 +20 +30 +28 +31 +22 +21 + +> +20 +1 -0.68 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.08 +2 -0.53 +20 0.36 +27 0.15 +28 0.15 +29 0.4 +3 -0.53 +30 0.15 +31 0.45 +32 0.45 +4 -0.9 +5 0.42 +6 0.27 +7 0.27 +8 -0.14 + +> +4 + +> +8 +1 1 acceptor +1 1 donor +1 2 donor +1 3 donor +1 4 cation +1 4 donor +3 7 9 10 hydrophobe +6 8 11 12 13 14 15 rings + +> +15 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +0006C3EC00000002 + +> +25.8715 + +> +40.603 + +> +10498660 4 12607139357099497523 +114248 4 8358252636205205465 +11543360 7 11025806422320259905 +12251169 10 18201720643586069743 +12507560 40 18412261705789231405 +12670543 26 8790609251795212762 +12916748 109 11815896769167878703 +13675066 3 17417807301713547362 +14115302 16 14779557802396701345 +14252887 29 18259991465533775393 +14993402 34 13406799900172519450 +15219456 202 18335692819562998020 +16945 1 18200014150590926158 +17834072 33 17846211189996815935 +19050596 39 18201721756103892651 +19141452 34 18334298678301884539 +20279233 1 18410018723891213579 +20281475 54 18114186362641029335 +20645477 70 18202000980602363983 +20671657 53 13912322386828831631 +21065199 12 18341899584635254155 +21501925 9 18113901593361105541 +21637258 2 16370993063471664666 +21673915 165 18268427009148096907 +22485316 2 18333731321284541827 +22854114 59 18342739641177613529 +23048698 100 17704077287018576051 +231179 274 13110968582852777443 +23402539 116 16153425008758347742 +23532345 42 17821729463528292061 +23557571 272 17604430691382074101 +23559900 14 18411702088413492081 +26918003 58 18342458127899553747 +276578 36 15051739663684536582 +31174 14 18408598171816082492 +4047638 21 12679461988951974996 +42 15 18410578375040563937 +5104073 3 18341897415513584339 +5374978 207 18272654532609045321 +69090 78 18412825798478195035 + +> +286.1 +9.82 +1.49 +0.98 +7.86 +0.33 +-0.35 +1.04 +3.35 +-0.66 +0.06 +0.13 +-0.19 +0.53 + +> +580.884 + +> +167.9 + +> +2 +5 +10 + +$$$$ +442985 + -OEChem-09031415243D + + 73 78 0 1 0 0 0 0 0999 V2000 + -3.3649 -0.9026 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1429 -0.6927 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8955 0.3184 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4477 0.9426 -0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1578 -0.4349 0.2884 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8745 0.7934 0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5765 -0.6351 -0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1702 -0.7214 0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9434 -1.4088 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5028 0.4804 0.3194 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0786 1.4152 -0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4223 2.0059 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1541 0.3048 -0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8957 1.9050 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9761 0.3476 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4776 1.2138 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1184 -2.0185 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4426 -1.1150 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1385 0.4059 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9172 1.2076 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4710 2.7761 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5998 -2.1465 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0703 0.8420 -1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9216 -1.3724 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2058 -0.6876 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4073 0.9714 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8787 -0.7602 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7611 -0.5054 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.9083 -0.6872 0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.9035 -1.8417 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2344 -0.4984 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8536 1.0939 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5639 -0.5840 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3481 -1.1026 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0282 -1.5357 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7996 -2.4029 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5569 0.2965 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8600 1.5746 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0427 3.0114 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3740 1.8868 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4746 2.6111 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9727 2.2589 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5078 1.1474 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1211 0.5088 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8440 2.2264 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8692 -2.2525 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6319 -2.7807 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6014 0.3066 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6301 1.3869 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7113 0.9952 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7122 2.2749 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 3.5015 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3751 3.1571 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6499 2.7398 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9929 -3.1597 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3844 1.2089 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8952 1.9199 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3455 0.3377 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0590 0.6647 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1734 -2.4264 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2093 -1.1848 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9350 -0.5267 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7402 -1.6639 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7016 1.3359 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9954 1.5626 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3885 -0.6783 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3685 -1.7313 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5978 -0.8248 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4715 0.2510 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6538 -1.7738 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4005 -2.8104 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4293 -1.8220 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6498 -0.1372 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 28 1 0 0 0 0 + 2 73 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 56 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 26 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 23 59 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 60 1 0 0 0 0 + 24 61 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 62 1 0 0 0 0 + 25 63 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 64 1 0 0 0 0 + 26 65 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 66 1 0 0 0 0 + 27 67 1 0 0 0 0 + 28 68 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 69 1 0 0 0 0 + 30 70 1 0 0 0 0 + 30 71 1 0 0 0 0 + 30 72 1 0 0 0 0 +M END +> +442985 + +> +0.8 + +> +1 + +> +15 +1 -0.56 +13 0.55 +15 0.14 +17 0.14 +18 -0.28 +2 -0.68 +22 -0.29 +24 0.14 +27 0.27 +28 0.28 +3 -0.9 +55 0.15 +56 0.36 +73 0.4 +8 0.28 + +> +3 + +> +11 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +5 1 6 8 11 13 rings +5 4 5 6 8 9 rings +6 15 18 20 24 26 28 rings +6 3 13 19 25 27 29 rings +6 4 5 7 10 12 14 rings +6 7 10 15 17 18 22 rings + +> +30 + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006C26900000001 + +> +94.0128 + +> +56.196 + +> +10 15 18261105318906997272 +10050765 1 18123470479569203937 +10299344 5 17704072906394929727 +106641 1 17275099553093512274 +11135609 99 18268430308163073999 +11315181 36 17749113292151558945 +11646440 116 18202286909470619376 +11719270 70 18260827094840994226 +11963148 33 18260259780694976538 +12166972 35 18334860523636749932 +12236239 1 17489870431547581969 +12516196 113 18130787858412050000 +12596602 18 17489592242236723043 +12838862 33 18339060658708299746 +13073987 5 18342456993574695256 +13533116 47 18272369814605322680 +13685833 64 18411700997655303129 +13782708 43 18116433648581730118 +13862211 1 18411982463936713977 +13914758 101 15357969036603562485 +14170010 4 18411135870005938560 +14251764 18 18060701710107720992 +14394314 77 18272094846942247289 +14849402 71 17417245571230853928 +14856354 85 15554444133163919597 +15142383 8 11600010937671165298 +15183329 4 18342454841891005774 +15196674 1 18340206280530199520 +15840311 113 17531252795108986588 +15849732 13 17967812768949570327 +17349148 13 17775291560328631681 +17492 89 18051975823312653446 +1813 80 17385448700088324700 +18335252 114 10809337866888316555 +18608769 82 18338233868645392691 +19319366 153 18335135401902571742 +19489759 90 15647053751092352613 +19841028 212 18041554728818152722 +21130935 74 18201723903313844810 +21150785 3 17022903458581403367 +21236236 1 18340769243732759953 +21267235 1 18341617005693829022 +21781051 124 17969520344693509354 +22149856 69 18271258144341291963 +23522609 53 18126318361353355553 +23559900 14 18267014132337441849 +23569917 315 18334300855334287810 +23569943 247 17681831809448683298 +23576562 1 14346660321834325486 +24771750 20 17974580387509799644 +3004659 81 18113898256582966616 +335352 9 18411139156705608830 +3383291 50 18408042935460895443 +34797466 226 17203333333968984956 +350125 39 18341614798434404769 +3545911 37 18410291423658972850 +3633792 109 18334566920289223285 +4093350 32 16056598794714781256 +4325135 7 18341610412555117495 +46194498 28 17821726169236174972 +465052 167 18202567284655990751 +5104073 3 18265899059778895656 +58260988 393 16056886789082368314 +59682541 35 18342737463792764186 +59755656 215 18336829702587634582 + +> +600.67 +19.79 +2.15 +1.09 +2.87 +0.36 +0.29 +-7.32 +-1.21 +0.14 +-0.16 +0.57 +0.2 +0.2 + +> +1291.15 + +> +329.3 + +> +2 +5 +10 + +$$$$ +442897 + -OEChem-09031415243D + + 37 39 0 1 0 0 0 0 0999 V2000 + 1.5002 1.1617 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2757 0.0593 1.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6405 1.1847 -1.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4168 -2.4628 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8251 1.6624 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2188 -0.0767 -0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5518 -0.0238 0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3438 -1.2543 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0241 -0.5989 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1712 0.7624 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3880 1.2012 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3525 -1.3078 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2475 -1.1176 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3348 -0.2295 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0764 1.1645 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6564 -0.6986 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1654 2.0299 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7244 0.1938 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4786 1.5578 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5416 -3.2078 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3755 -0.1403 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5386 -1.5805 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4393 -2.1061 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8768 2.1358 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3460 1.2082 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8486 -2.1862 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5290 -1.4829 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3244 -1.2567 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7620 0.8707 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8779 -1.7596 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1735 1.9725 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0019 3.1034 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7444 -0.1742 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3076 2.2591 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7134 -4.2558 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6215 -3.1412 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3895 -2.8523 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 2 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 33 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 +M END +> +442897 + +> +0.6 + +> +12 +36 +32 +29 +38 +22 +7 +18 +40 +28 +13 +37 +2 +20 +24 +23 +19 +9 +39 +31 +10 +3 +15 +33 +35 +5 +21 +26 +30 +34 +25 +6 +16 +11 +1 +27 +14 +8 +17 +4 + +> +24 +1 -0.36 +10 0.39 +11 0.28 +13 0.08 +15 0.31 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +20 0.28 +29 0.4 +3 -0.68 +30 0.15 +31 0.4 +32 0.15 +33 0.15 +34 0.15 +4 -0.36 +5 -0.62 +6 0.28 +7 0.28 +8 0.14 +9 -0.14 + +> +3.6 + +> +8 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +5 1 6 8 9 10 rings +6 14 15 16 17 18 19 rings +6 5 9 10 13 14 15 rings + +> +20 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006C2110000000C + +> +76.956 + +> +40.743 + +> +10319926 262 18127668596344353130 +10366900 7 17275389806782942024 +10616163 171 18339365287442707854 +10906281 52 18263938665935229593 +10967382 1 18338797806356454023 +11132069 177 18337671923819397681 +11578080 2 17129573811568329931 +12173636 292 18341043013279529525 +12236239 1 17821449058009143392 +12390115 104 18129117649169189497 +12403814 3 17603299362868723205 +12500047 106 18343860039379146850 +12553582 1 17834956747425389438 +12592029 89 18261957328132195667 +12670545 47 17917425479695457016 +12670546 56 16732976492653407237 +12788726 201 17899413379004950722 +13140716 1 18122911090644896243 +13544592 145 18130796603313858318 +13760787 19 18334579074988394990 +14178342 30 18195506294334922138 +14790565 3 18339651040228275513 +15042514 8 18337956804879799651 +15196674 1 18409167692731603233 +15309172 13 18340493270587601907 +15536298 74 18269836419603055191 +15669948 3 18337668719431039894 +16945 1 18412259575353193943 +17804303 29 18342177812274096337 +1813 80 16879625974244767938 +18186145 218 18129669573614000825 +19591789 44 18339079268142703959 +200 152 18060413608624369501 +20510252 161 18272653402969589865 +20645477 56 18412826905967463896 +21267235 1 18335991882372789394 +21478907 32 18052812843714120007 +21524375 3 18336826394929780851 +23227448 37 18269554008307812460 +23366157 5 17828209792032170139 +23402539 116 18271516546769544845 +23557571 272 18058459861823152566 +23558518 356 17609219300976497392 +23559900 14 18270964527650751806 +25147074 1 18187635951754206330 +2748010 2 18266748974130996383 +2838139 119 16589965171940307781 +335352 9 18338234847792025510 +34934 24 18335980960660981872 +350125 39 18194121802867777272 +3545911 37 18410857668538112348 +4214541 1 18409449176398579188 +474 4 16951138412151876788 +474229 33 18411418397945910415 +495365 180 17203314612280498746 +5104073 3 18408323272059587704 +633830 44 17676207992076437354 +69090 78 18412822478099028163 +7364860 26 17910110205814438431 +9709674 26 18342181059238029054 + +> +383.13 +9.37 +2.42 +0.87 +3.62 +1.56 +-0.05 +-3.2 +0.04 +-1.41 +0.54 +0.74 +0.03 +-0.48 + +> +840.191 + +> +207.6 + +> +2 +5 +10 + +$$$$ +442649 + -OEChem-09031415243D + + 21 22 0 0 0 0 0 0 0999 V2000 + 1.7377 -1.1505 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4933 1.2331 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8370 1.2267 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1812 0.7075 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0432 -0.0507 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1508 -0.7361 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4369 -0.0383 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1613 -1.2235 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1441 1.1528 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5509 -1.1818 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1634 0.0606 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8625 1.5832 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4680 2.0065 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0222 1.2702 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2495 0.7489 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4972 -0.8368 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7754 -1.3677 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6665 -2.1903 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6582 2.1202 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1363 -2.0927 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2447 0.1475 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 21 1 0 0 0 0 +M END +> +442649 + +> +0.4 + +> +1 +3 +2 +4 + +> +14 +1 -0.7 +10 -0.15 +11 0.16 +18 0.15 +19 0.15 +2 -0.62 +20 0.15 +21 0.15 +3 0.06 +5 0.3 +6 0.25 +7 0.09 +8 -0.15 +9 0.16 + +> +1.6 + +> +4 +1 1 acceptor +1 2 acceptor +5 1 3 4 5 6 rings +6 2 7 8 9 10 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006C11900000001 + +> +25.5544 + +> +20.297 + +> +10608611 8 18411976966431634416 +10857977 72 18338509854310539929 +12897270 3 18410575114738406022 +12932764 1 17530676589535983380 +13380535 76 18411416211079874846 +14144814 61 18409448072481065066 +14325111 11 18411136930841670592 +15775835 57 18260552173403576105 +16945 1 18408606984650818703 +19973954 147 18410858771643191372 +20201158 50 18413388726371029022 +20528008 55 18412537730378161605 +20871998 184 18129104583730917047 +23402539 116 18272922813799566077 +23402655 69 18270669888583344445 +23463225 33 18335700516392169142 +23552423 10 18260268580976301015 +2748010 2 18410857646271809926 +3248919 1 17603588564254111642 +369184 2 18413388743788073667 +5084963 1 18413672404665800264 +6333449 129 18411978074685696895 +69090 78 18342733018707392663 +7364860 26 18269834225207368666 + +> +216.41 +5.44 +1.45 +0.62 +0.87 +0.03 +0 +-0.04 +0.19 +-0.19 +-0.02 +0.04 +0.01 +0.11 + +> +460.335 + +> +120.4 + +> +2 +5 +10 + +$$$$ +442428 + -OEChem-09031415243D + + 73 77 0 1 0 0 0 0 0999 V2000 + 3.4624 -0.2826 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3089 2.6065 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7934 -1.0040 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3610 0.5491 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0455 1.9975 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3142 4.0186 2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7209 -1.8849 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2513 -4.1258 1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7483 -4.5264 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3582 4.6698 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1781 -0.4935 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9091 1.6892 -4.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3666 1.0009 -3.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9688 -2.5757 3.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1742 1.0941 0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6192 1.9255 1.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0752 3.3519 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7692 -0.6277 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6720 1.2326 0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3339 -1.7469 1.1651 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5721 3.3444 1.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6060 -3.0660 0.9006 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5866 -3.3904 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0507 -2.1905 -1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0287 4.7554 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1492 -2.4113 -2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0556 0.5673 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9284 0.0247 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2936 1.1294 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2657 0.0536 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6103 0.5978 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5030 0.0308 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6267 1.1430 -2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9758 -0.1567 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0193 0.5472 -2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4299 -0.6659 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0712 0.0674 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6404 -2.0407 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9244 -0.5750 2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4936 -2.6829 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1355 -1.9500 2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7023 1.4302 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3149 1.4379 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6147 3.9036 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4591 0.2170 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1238 0.7670 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2650 -1.4950 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0143 2.8811 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5799 -3.0085 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5958 -3.6664 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9926 -2.0210 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5061 5.2507 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1677 5.3743 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1873 -2.5890 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5373 -3.2557 -3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8153 -1.5164 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2950 2.5381 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8343 3.5395 3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8122 -1.9567 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7748 -4.9471 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8663 -4.8273 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4698 4.1112 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6647 -0.4297 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4848 1.5490 -3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4726 1.1035 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9763 0.2704 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9962 -1.2088 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9169 1.1392 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1406 -2.6313 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0873 2.0068 -4.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4218 0.0012 3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6478 -3.7551 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9979 -3.5237 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 57 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 58 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 59 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 60 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 61 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 62 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 70 1 0 0 0 0 + 13 35 2 0 0 0 0 + 14 41 1 0 0 0 0 + 14 73 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 29 2 0 0 0 0 + 28 30 2 0 0 0 0 + 28 63 1 0 0 0 0 + 29 33 1 0 0 0 0 + 29 64 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 35 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 36 1 0 0 0 0 + 32 65 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 66 1 0 0 0 0 + 34 67 1 0 0 0 0 + 36 37 2 0 0 0 0 + 36 38 1 0 0 0 0 + 37 39 1 0 0 0 0 + 37 68 1 0 0 0 0 + 38 40 2 0 0 0 0 + 38 69 1 0 0 0 0 + 39 41 2 0 0 0 0 + 39 71 1 0 0 0 0 + 40 41 1 0 0 0 0 + 40 72 1 0 0 0 0 +M END +> +442428 + +> +1.2 + +> +2 +204 +42 +287 +179 +37 +90 +206 +224 +185 +285 +149 +106 +105 +8 +272 +253 +180 +77 +290 +112 +219 +33 +131 +284 +93 +53 +36 +154 +274 +176 +211 +245 +258 +157 +169 +235 +4 +229 +122 +200 +238 +55 +256 +213 +171 +57 +242 +286 +186 +115 +294 +225 +278 +159 +3 +75 +144 +78 +141 +214 +175 +191 +240 +32 +192 +270 +79 +69 +269 +228 +76 +196 +207 +282 +184 +43 +85 +84 +266 +251 +116 +120 +68 +217 +267 +208 +283 +13 +44 +203 +178 +218 +177 +280 +248 +222 +161 +226 +173 +249 +123 +5 +198 +138 +143 +48 +289 +81 +188 +117 +252 +83 +243 +132 +124 +212 +110 +156 +254 +202 +121 +227 +273 +139 +275 +155 +67 +80 +87 +113 +129 +261 +268 +244 +62 +89 +92 +35 +174 +1 +281 +263 +279 +265 +148 +231 +216 +210 +164 +111 +162 +232 +133 +237 +262 +147 +264 +233 +137 +291 +19 +109 +102 +127 +96 +151 +223 +172 +73 +230 +63 +49 +94 +97 +250 +21 +259 +140 +145 +190 +128 +71 +255 +220 +30 +209 +39 +10 +45 +166 +239 +104 +247 +165 +193 +146 +98 +271 +199 +59 +108 +257 +60 +136 +292 +28 +293 +181 +86 +234 +125 +74 +99 +16 +27 +88 +47 +18 +288 +160 +158 +163 +6 +46 +189 +187 +152 +260 +9 +51 +134 +40 +215 +241 +114 +194 +70 +107 +246 +130 +95 +29 +64 +72 +195 +236 +197 +183 +50 +65 +17 +103 +170 +201 +11 +41 +20 +182 +61 +153 +142 +118 +52 +100 +7 +277 +119 +168 +276 +101 +15 +58 +150 +66 +34 +205 +82 +221 +24 +56 +167 +38 +26 +54 +22 +31 +91 +12 +23 +126 +25 +135 +14 + +> +54 +1 -0.56 +10 -0.68 +11 -0.36 +12 -0.53 +13 -0.57 +14 -0.53 +15 0.28 +16 0.28 +17 0.28 +18 0.56 +19 0.56 +2 -0.56 +20 0.28 +21 0.28 +22 0.28 +23 0.28 +24 0.28 +25 0.28 +27 0.08 +28 -0.15 +29 -0.15 +3 -0.56 +30 0.08 +31 0.09 +32 0.42 +33 0.08 +34 0.06 +35 0.42 +36 -0.14 +37 -0.15 +38 -0.15 +39 -0.15 +4 -0.36 +40 -0.15 +41 0.08 +5 -0.68 +57 0.4 +58 0.4 +59 0.4 +6 -0.68 +60 0.4 +61 0.4 +62 0.4 +63 0.15 +64 0.15 +68 0.15 +69 0.15 +7 -0.68 +70 0.45 +71 0.15 +72 0.15 +73 0.45 +8 -0.68 +9 -0.68 + +> +9 + +> +25 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 12 donor +1 13 acceptor +1 14 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +6 11 30 31 32 34 35 rings +6 2 15 16 17 19 21 rings +6 27 28 29 30 31 33 rings +6 3 18 20 22 23 24 rings +6 36 37 38 39 40 41 rings + +> +41 + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +0006C03C00000002 + +> +132.6286 + +> +127.041 + +> +10169797 241 18272365344414428682 +10190108 129 18272654601835658688 +10985338 15 17686065294177174668 +11135926 11 18199453537095121272 +11399510 152 18270403922991938265 +12342043 65 18187080641893431351 +13673619 4 18186524301905111151 +13782708 43 18186521012408977619 +14017579 30 18267888111560297129 +14950920 106 18272937163401288099 +15324884 4 17896854712694545973 +15392192 104 17901115432052656867 +15776043 110 18059585667272370003 +19246450 95 17630889296601742833 +21796203 349 18130497566690458706 +21814621 53 18409731755904715273 +22033318 11 17203344290361907915 +2303208 19 18186518804595145499 +249057 25 16845564362314792349 +2748736 6 13326575104000004283 +394071 54 17846212259370222326 +42626532 9 18261103037662794901 +4408954 64 18125469460860566321 +563151 74 18057604480420737001 +6201320 77 18263088712786114767 +6700243 42 17313096415443232277 +86090 222 18114470023456089627 + +> +761.59 +18.58 +5.41 +3.78 +20.98 +2.05 +2.52 +-19.18 +-14.45 +-9.18 +-3.49 +5.14 +0.75 +6.23 + +> +1647.83 + +> +411.2 + +> +2 +5 +10 + +$$$$ +442195 + -OEChem-09031415243D + + 72 76 0 1 0 0 0 0 0999 V2000 + 3.8360 -3.4145 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2031 -2.5998 -0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4790 -1.0649 -2.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1864 -2.0882 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3896 2.5423 -0.2047 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9340 0.1617 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3433 1.7852 0.4887 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0006 3.1800 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1551 1.2310 0.4477 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7317 0.7652 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4478 3.5574 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7223 1.2928 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7732 2.9836 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9525 4.2656 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2237 0.1949 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0769 -0.0440 0.7051 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7054 2.0521 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4497 0.6022 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4502 -0.5657 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6585 5.6026 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0522 -1.1651 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3966 -1.0027 2.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4353 -0.3478 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3066 -1.1267 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9030 -1.1598 2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0435 -2.1023 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2310 -1.6954 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8600 -0.5751 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5646 -1.6212 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1093 -1.0805 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9636 -1.5970 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2512 -3.8541 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1490 -3.2048 -2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1700 0.0930 -3.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3100 1.8802 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0840 3.1350 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2076 1.3582 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6737 0.5712 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5400 -0.1838 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5560 3.7057 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7027 4.5047 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5022 2.0206 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7256 1.2039 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9185 3.9992 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0349 3.0028 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9890 4.0152 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8923 4.3594 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3780 -0.8265 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5724 2.2004 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7422 2.3102 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4712 0.9809 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2591 6.0560 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5815 5.5172 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4697 6.3054 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1469 -1.5136 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8620 -1.9030 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1672 -0.8684 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3698 -0.0297 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4298 -0.3515 3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2147 -2.1089 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2042 -0.1984 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2275 -2.0301 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7062 -3.3158 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3291 -3.7124 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0262 -4.9205 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9860 -3.9030 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2147 -3.7610 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2434 -2.4459 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6385 -2.4037 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1077 0.2285 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4013 -0.0479 -4.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5410 0.9827 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 69 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 51 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 46 1 0 0 0 0 + 14 47 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 19 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 49 1 0 0 0 0 + 17 50 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 28 2 0 0 0 0 + 20 52 1 0 0 0 0 + 20 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 55 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 58 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 2 0 0 0 0 + 25 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 30 1 0 0 0 0 + 28 61 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 62 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 63 1 0 0 0 0 + 32 64 1 0 0 0 0 + 32 65 1 0 0 0 0 + 33 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 33 68 1 0 0 0 0 + 34 70 1 0 0 0 0 + 34 71 1 0 0 0 0 + 34 72 1 0 0 0 0 +M END +> +442195 + +> +1 + +> +1 +3 +2 + +> +34 +1 -0.36 +11 0.27 +13 0.27 +15 -0.14 +16 0.41 +17 0.14 +18 -0.14 +19 -0.14 +2 -0.36 +21 -0.15 +22 0.27 +23 -0.15 +24 -0.14 +25 0.14 +26 0.08 +27 0.08 +28 -0.15 +29 -0.15 +3 -0.36 +30 0.08 +31 0.08 +32 0.28 +33 0.28 +34 0.28 +4 -0.53 +5 -0.81 +51 0.36 +55 0.15 +58 0.15 +6 -0.9 +61 0.15 +62 0.15 +69 0.45 +9 0.41 + +> +8 + +> +13 +1 1 acceptor +1 2 acceptor +1 20 hydrophobe +1 3 acceptor +1 4 donor +1 5 cation +1 6 cation +1 6 donor +6 15 18 21 23 26 27 rings +6 19 24 28 29 30 31 rings +6 5 7 8 9 10 11 rings +6 5 9 13 15 17 18 rings +6 6 16 19 22 24 25 rings + +> +34 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0006BF5300000001 + +> +117.5322 + +> +66.04 + +> +10319926 262 14476695108518044467 +10429389 16 17895462649295257309 +10622 236 18272650121398037707 +11135926 11 18121235413523727472 +11475781 23 17386268965790428421 +117089 54 18056774126495583350 +11991303 11 17829334588106323853 +12107183 9 18198639756740634233 +12166972 35 17988641969292962009 +12236239 1 17559969877656273769 +12342043 65 17606701368273318947 +13533116 47 18272374225499299401 +1361 2 18339359789647133739 +1361 87 18114198435757727546 +13690498 29 18194703487795728332 +13782708 43 17605849246672511555 +13911987 19 17900842735926783036 +14931854 50 17895482419172755666 +15320294 125 16917071101142983423 +15361156 5 18192736478478469924 +15721738 15 17823122454604126435 +16628084 112 17826795828990187705 +17349148 13 17417258761591766469 +17492 89 18339930290959728076 +19301676 85 17330277169333142007 +19304144 158 16953668473974731652 +19315092 285 17775564264787166824 +20775530 9 18339370647825176576 +21033650 10 15936413342523105937 +21458453 9 12319166399722512845 +21703447 108 18411692193532159064 +23536364 44 18187356602623036757 +23559900 14 17749675215375733473 +23569914 152 17758085148263048175 +24771750 20 17249786806621065133 +25269216 80 14996583836105332923 +314194 84 18341056318882315216 +34797466 226 17096091427623601413 +3729539 64 18334289881961273995 +3882209 13 17465071887761858506 +4015057 19 18336548338957904905 +437795 70 18263627512513263453 +44880168 125 17626960672683884354 +46194498 28 17315082296694223469 +4756261 7 10661523982480188485 +50009960 94 18044366125360610170 +504843 32 16898486313101540056 +513202 73 18270690757206657583 +5309563 4 18410863139872753994 +613672 6 18335134323712046808 +70251023 43 18412262835386619112 + +> +666.26 +16.71 +5.52 +2.2 +6.62 +5.91 +0.26 +-17.91 +8.98 +-6.02 +-0.33 +4.08 +-1.66 +0.51 + +> +1427.052 + +> +368.2 + +> +2 +5 +10 + +$$$$ +441975 + -OEChem-09031415243D + + 50 54 0 1 0 0 0 0 0999 V2000 + -4.7565 -1.0400 0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4587 2.6341 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7700 2.9995 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0112 -1.9646 0.0405 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1838 1.0330 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3935 -1.4829 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2196 -0.0655 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2296 -0.6166 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7787 0.3994 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3636 -2.4489 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8569 -1.9493 0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6527 -0.2208 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0227 -2.9373 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6711 -1.0960 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4114 -2.5524 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3141 0.8080 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8685 -0.3406 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3595 -2.1811 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4389 0.2931 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5352 0.9912 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2256 2.2685 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2071 -0.6545 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4799 2.0235 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1606 0.3693 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8005 1.6871 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2764 4.0437 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1878 -1.4186 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3455 -0.1070 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0964 -0.6705 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6235 0.5279 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5786 1.3723 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5132 -3.4390 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4979 -2.5514 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9525 -2.9020 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0668 -3.0013 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7772 -3.9392 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1861 -3.1427 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4500 -2.7920 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6718 1.8699 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4037 -2.5130 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3435 -1.2622 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7718 -2.9440 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2497 0.8762 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5031 -1.6774 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2015 3.0501 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1940 0.1320 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5576 2.4666 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2409 4.5332 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6464 4.2016 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7722 4.4670 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 39 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 26 48 1 0 0 0 0 + 26 49 1 0 0 0 0 + 26 50 1 0 0 0 0 +M END +> +441975 + +> +0.6 + +> +1 +4 +2 +3 + +> +28 +1 -0.36 +10 0.27 +11 0.28 +12 -0.33 +13 0.27 +14 -0.18 +15 0.18 +16 -0.12 +19 -0.07 +2 -0.43 +20 -0.15 +21 0.71 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.28 +3 -0.57 +39 0.27 +4 -0.81 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +5 0.03 +7 0.14 +8 0.45 + +> +3.2 + +> +10 +1 1 acceptor +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +5 5 12 14 17 20 rings +6 1 6 7 11 16 19 rings +6 17 20 22 23 24 25 rings +6 4 6 7 8 9 10 rings +6 4 8 12 13 14 15 rings + +> +26 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BE7700000001 + +> +60.6079 + +> +50.964 + +> +10411042 1 17619909895225463479 +10670039 82 18335153020200844452 +10675989 125 16896228422918876949 +1100329 8 17832709341589529767 +11595378 159 18041264530804483408 +12107183 9 17976251344915577378 +12166972 35 17679014044471570527 +12390115 104 18270977777350319320 +12403259 118 18411125927694510834 +12403260 363 18337949094996076854 +12422481 6 18045483250284464874 +12596602 18 17313100916563729144 +12925494 130 18341609257494706745 +13140716 1 17977109285854705107 +13785724 45 17835237849652711626 +14466204 15 18410568471194438144 +14787075 74 18200312246389705610 +14790565 3 18337677511825096396 +15196674 1 18411700985081942786 +17349148 13 17676492777829231654 +17844677 252 18412833469247334302 +20715895 44 17979069379995451113 +21033648 29 17988629805792872376 +21236236 1 18411979174028643053 +21279426 13 18269841913705016734 +21756936 100 18201711890901494102 +21859007 373 17026836231269988933 +22393880 68 18340215068402585110 +23402539 116 18340482374218876143 +23559900 14 17984704407458626614 +245318 6 17317340736891670804 +283562 15 18411132563488054891 +3117164 225 17899963938251490410 +3459 39 18057863867108566736 +350125 39 18411701027741465496 +392239 28 18270971235936033241 +4214541 1 18410575076331912576 +469060 322 18264789790528872009 +474144 1 17533518947437915364 +5104073 3 18262805055570340626 +636775 72 18055067934011038968 +6371009 1 18338221778280552404 +7808743 9 18412823573125609608 +79837 15 18261116330612898394 +9709674 26 18410582764118157207 +9981440 41 18407763650785552515 + +> +507.5 +12.37 +3.86 +0.86 +10.6 +2.15 +-0.04 +3.41 +2.12 +-3.38 +-0.7 +-0.66 +0.14 +-0.34 + +> +1121 + +> +269.2 + +> +2 +5 +10 + +$$$$ +441749 + -OEChem-09031415243D + + 59 64 0 1 0 0 0 0 0999 V2000 + 0.9995 -2.8101 0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2276 2.2016 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3532 -2.8625 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2136 -0.3338 -1.2876 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6487 -0.3771 0.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3990 0.5555 -0.3597 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0517 0.9514 -1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9370 -0.3474 0.8497 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8119 -0.3414 -0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2579 1.0361 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6210 1.9577 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7975 0.9899 0.8155 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3427 -1.5140 1.4773 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3367 -0.2548 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3641 1.7328 -0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6269 -1.7527 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5599 -0.4326 -0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0975 0.6747 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3996 -0.0728 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8670 -1.4663 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1277 -1.7630 0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7214 1.0829 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4441 2.3399 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3258 -0.3273 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8757 1.7318 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7539 -0.5984 -3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1532 1.3171 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1757 0.1182 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3209 -1.2086 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9972 1.3612 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3343 2.5752 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0593 2.6758 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9850 -1.4538 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9060 -1.1897 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6005 0.2997 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2343 2.5645 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 -2.4110 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5242 -2.2229 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4114 -0.7520 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0604 1.6025 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1380 0.3306 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1878 0.2009 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4927 -0.0909 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2824 -1.8741 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2359 -2.1445 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7500 -1.9108 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5339 2.2944 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0920 3.1635 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2228 2.6038 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6962 -1.1216 -3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9774 0.6200 -3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3845 -3.4653 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8694 2.9209 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9139 2.8157 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8013 1.1950 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3102 -2.9153 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4212 0.2450 -2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1612 -1.4941 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7779 -0.7682 -4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 52 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 53 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 56 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 25 2 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 26 57 1 0 0 0 0 + 26 58 1 0 0 0 0 + 26 59 1 0 0 0 0 +M END +> +441749 + +> +0.6 + +> +1 + +> +18 +1 -0.68 +13 0.28 +15 0.42 +17 0.14 +18 0.27 +2 -0.68 +21 0.28 +22 -0.28 +24 0.27 +25 -0.3 +3 -0.68 +4 -0.81 +52 0.4 +53 0.4 +54 0.15 +55 0.15 +56 0.4 +9 0.27 + +> +3 + +> +11 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 cation +6 5 10 12 13 19 20 rings +7 5 6 7 8 9 10 11 rings +8 4 5 7 9 10 11 12 18 rings +8 6 8 14 15 16 17 21 22 rings + +> +26 + +> +10 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BD9500000001 + +> +159.6589 + +> +58.238 + +> +10646746 165 18410849992714201336 +10863032 1 18337093648852861456 +10948715 1 18268981163176866168 +11578080 2 14619945968621834770 +11640471 11 16444764967545330534 +12035759 4 17532389594714515030 +12633257 1 18117250624159089632 +12644460 14 15936705765276398204 +13134695 92 14057260018571811478 +13140716 1 18115292410940232443 +13224815 77 18342735256121486313 +14022347 108 18271255906447571973 +14115302 16 18114180774545627307 +14178342 30 18187637037942933097 +14181834 199 17240474810974872330 +14223421 5 18337377297135868753 +14713325 29 15940112194265316362 +14787075 74 17763735890241153121 +14955137 171 17188426971395124123 +15238133 3 18265333893738900073 +16752209 62 18115035228419970415 +16945 1 18260545623752704873 +17349148 13 17168413960824135754 +17980427 23 17168413987084803188 +18915476 22 17346329231828825460 +18981168 100 16487255439275619657 +20905425 154 16748195168121710568 +21756936 100 17836343206641066728 +22149856 69 18041287570227591737 +23419403 2 17553245307543293886 +23526113 38 17630342851922829646 +23557571 272 18271810189240983211 +23559900 14 18201726124017113228 +296302 2 18114169861065610657 +350125 39 17899970539378931325 +4340502 62 18335412436278152673 +474 4 16443353078197507014 +5104073 3 18260815017091849561 +633830 44 18341040900092361804 +70251023 43 16055764131564402655 +9709674 26 17988925578504681989 + +> +512.48 +7.27 +2.49 +2.12 +3.7 +0.66 +-1.68 +-1.29 +-1.01 +1.11 +0.9 +-3.16 +0.32 +0.18 + +> +1139.413 + +> +273.7 + +> +2 +5 +10 + +$$$$ +441728 + -OEChem-09031415243D + + 77 83 0 1 0 0 0 0 0999 V2000 + -0.2329 0.2633 -2.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9594 1.4985 -1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1865 0.7830 2.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2893 2.6317 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7334 -2.6780 1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0476 0.9176 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2215 -2.1471 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2976 3.7734 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7807 -1.5421 -1.1886 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8161 -0.4258 0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0853 0.2530 -1.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5502 0.0020 1.5577 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5431 -1.0134 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6784 0.8158 0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5402 0.4259 -0.7489 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5873 0.8273 0.7336 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8896 1.4046 -0.7948 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0801 0.3071 -0.0917 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6014 -1.3514 1.8457 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3855 -1.2182 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7965 -1.0506 1.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9260 0.4654 1.3956 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4896 -0.7671 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8717 -0.5806 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8814 -1.6937 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8190 -0.5090 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9689 -0.8035 2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9934 1.4948 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2842 1.2160 -2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5396 -2.3036 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7858 -3.0581 -2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1483 3.6192 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3063 -3.5446 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1213 2.3399 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3239 -2.8574 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4766 4.5060 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1641 -1.8426 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8034 1.5191 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4368 1.9009 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5194 1.6524 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0430 -1.4253 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9587 -2.1837 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4512 -1.2157 3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5555 -1.4874 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9861 0.8672 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0694 -1.3716 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4047 -0.3380 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6974 0.0371 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8190 -1.0984 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2441 -2.5866 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7117 0.0273 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1971 -1.4556 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5267 -1.4551 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8291 0.1293 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9935 1.0251 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0985 2.1949 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0001 1.1357 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6443 2.0318 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9946 0.8037 -3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8612 2.1441 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2017 -1.6694 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7519 -3.0450 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5241 -3.7818 -3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2272 -3.6191 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 -2.3979 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3976 -3.4779 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0505 -4.5696 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9113 -3.3732 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3133 2.7852 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1236 2.7505 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0659 2.6133 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2813 -3.3875 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5310 -3.6055 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3356 -2.1872 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2203 3.9265 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4190 4.9517 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1597 5.3096 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 29 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 55 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 32 2 0 0 0 0 + 9 13 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 27 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 28 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 31 63 1 0 0 0 0 + 31 64 1 0 0 0 0 + 31 65 1 0 0 0 0 + 32 36 1 0 0 0 0 + 33 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 33 68 1 0 0 0 0 + 34 69 1 0 0 0 0 + 34 70 1 0 0 0 0 + 34 71 1 0 0 0 0 + 35 72 1 0 0 0 0 + 35 73 1 0 0 0 0 + 35 74 1 0 0 0 0 + 36 75 1 0 0 0 0 + 36 76 1 0 0 0 0 + 36 77 1 0 0 0 0 +M END +> +441728 + +> +1 + +> +1 + +> +26 +1 -0.56 +11 0.28 +12 0.28 +13 0.27 +15 0.28 +17 0.28 +19 0.28 +2 -0.56 +22 0.28 +24 0.27 +25 0.28 +29 0.56 +3 -0.68 +30 0.27 +32 0.66 +33 0.28 +34 0.28 +35 0.28 +36 0.06 +4 -0.43 +5 -0.56 +55 0.4 +6 -0.56 +7 -0.56 +8 -0.57 +9 -0.81 + +> +8.6 + +> +14 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 cation +5 1 2 11 15 29 rings +6 10 14 18 19 26 27 rings +8 10 11 12 13 14 15 16 17 rings +8 12 15 16 20 21 22 23 25 rings +8 9 10 11 13 14 17 18 24 rings + +> +36 + +> +12 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BD8000000001 + +> +206.5834 + +> +72.558 + +> +10863032 1 17846234214894626415 +11578080 2 18128841680050057733 +12156800 1 17041775183601581979 +12553582 1 16950862352653834655 +12633257 1 18261386720035813945 +12788726 201 17687486575704843474 +13140716 1 16589981608020616569 +13224815 77 17530689779333375530 +16945 1 17313109656737643508 +17980427 23 18270384096636941825 +20600515 1 17679050246634448028 +21033648 29 17629766673818608385 +23419403 2 17900509532036294533 +23559900 14 17845380942131664551 +3493558 16 14867066090131777246 +35225 105 17467083950715883804 +463206 1 18113893853556615755 +469060 322 16699450270462818383 +57527306 92 17916886719156895096 +70251023 43 18268716176505920451 + +> +688.93 +6.33 +4.18 +2.79 +3.29 +2.48 +0.51 +-2.22 +-0.21 +-1.15 +0.19 +-0.86 +-1.69 +-0.47 + +> +1523.815 + +> +362.3 + +> +2 +5 +10 + +$$$$ +441727 + -OEChem-09031415243D + + 74 79 0 1 0 0 0 0 0999 V2000 + -0.0964 0.1249 2.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9763 -1.7113 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3268 -2.6428 0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1109 2.4267 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2276 -1.4850 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6314 1.5853 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0945 -0.6016 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5084 1.6959 0.6181 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4534 0.2204 -1.0806 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4391 -0.8891 -0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2591 0.9858 0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9287 -0.3523 -1.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1906 -0.2116 1.1639 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7879 -1.1640 -0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6644 -0.6257 0.8587 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8429 -1.3252 0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8438 -0.2261 -0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0568 1.0232 -2.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9122 0.7429 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2423 0.5043 -1.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2032 -1.0047 -1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6973 0.4872 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6926 0.8563 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4113 0.4270 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2735 1.2619 -0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4161 0.5132 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8792 -1.2742 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3467 2.6694 1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3364 -3.5781 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5623 3.5744 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1627 -2.8988 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7043 2.3829 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1183 -1.4914 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5140 -1.6763 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5274 1.7375 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7142 -1.0131 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5115 -2.2209 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5853 -1.3777 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4114 0.9144 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5498 1.7661 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0639 0.6037 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0953 0.8064 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2843 -1.5010 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5214 0.0107 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2755 1.1991 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6851 0.3975 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5976 1.4747 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7917 1.4347 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2776 -0.1302 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7400 2.2126 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2998 -0.4805 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8299 1.1637 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5744 -1.7625 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0182 -2.0460 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8354 0.1266 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3688 -2.4478 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4816 3.3080 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1677 2.2088 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4543 2.8521 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6105 -3.5334 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2127 -3.4986 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9148 -4.5758 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3288 4.4257 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8540 3.9790 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4228 3.0663 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2440 -3.2327 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2730 -3.3965 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0024 -3.2003 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7065 2.8212 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5838 1.7896 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9834 3.2068 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3163 -2.2505 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0302 -0.9108 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8330 -1.9672 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 55 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 56 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 59 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 57 1 0 0 0 0 + 28 58 1 0 0 0 0 + 29 60 1 0 0 0 0 + 29 61 1 0 0 0 0 + 29 62 1 0 0 0 0 + 30 63 1 0 0 0 0 + 30 64 1 0 0 0 0 + 30 65 1 0 0 0 0 + 31 66 1 0 0 0 0 + 31 67 1 0 0 0 0 + 31 68 1 0 0 0 0 + 32 69 1 0 0 0 0 + 32 70 1 0 0 0 0 + 32 71 1 0 0 0 0 + 33 72 1 0 0 0 0 + 33 73 1 0 0 0 0 + 33 74 1 0 0 0 0 +M END +> +441727 + +> +1 + +> +1 + +> +25 +1 -0.68 +11 0.27 +13 0.28 +15 0.28 +16 0.28 +18 0.28 +2 -0.68 +21 0.28 +23 0.27 +25 0.28 +27 0.28 +28 0.27 +29 0.28 +3 -0.56 +31 0.28 +32 0.28 +33 0.28 +4 -0.68 +5 -0.56 +55 0.4 +56 0.4 +59 0.4 +6 -0.56 +7 -0.56 +8 -0.81 + +> +8 + +> +15 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 cation +6 9 10 17 18 24 26 rings +8 12 14 15 19 20 21 22 25 rings +8 8 9 10 11 13 16 17 23 rings +8 9 10 11 12 13 14 15 16 rings + +> +33 + +> +12 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BD7F00000001 + +> +192.9468 + +> +77.519 + +> +10076449 9 16734128747360507246 +10863032 1 18341613694369041431 +10948715 1 18130500924906465313 +11578080 2 18117856601454207624 +12035758 1 17531254902898646266 +12107698 1 17917422168470837341 +12156800 1 16401145811725055031 +12293681 4 18130510734495998081 +12422481 6 17754718447916607946 +13140716 1 18342737442196971945 +13224815 77 15647053815300603741 +13583140 156 18343576335546291071 +14955137 171 17168155485534737452 +15219462 58 18123485026639390176 +15238133 3 18270412567880538637 +15295992 7 18411143553918865233 +16945 1 18195223564778828551 +17349148 13 17967810569752357918 +1813 80 17561090211269494628 +18769570 83 17988079959362885576 +18981168 100 18045513168182895917 +20600515 1 18413113840486203788 +22149856 69 18188779487403908923 +23419403 2 18194936691661736660 +23559900 14 18041549355771093727 +3286 77 18339357573438487302 +34934 24 17916303840295977546 +3493558 16 15697443213620751320 +350125 39 18335985375766445651 + +> +633.06 +8.41 +3.17 +2.28 +1.4 +0.34 +-0.95 +-1.13 +1.41 +-0.07 +1.69 +0.5 +0.89 +-0.48 + +> +1381.526 + +> +339.5 + +> +2 +5 +10 + +$$$$ +441724 + -OEChem-09031415243D + + 75 81 0 1 0 0 0 0 0999 V2000 + 0.3554 1.0782 2.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9124 2.1916 1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4341 2.8141 -0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7378 -2.9795 -1.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9688 1.3553 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6395 -1.2572 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1563 1.9995 -1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5584 -1.1730 1.5002 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7018 -0.5479 -0.7566 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1708 0.7054 1.0398 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3635 -0.7273 0.7561 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6344 0.7154 -0.6242 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6178 -0.2072 -1.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5883 0.8993 0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5443 0.9248 -1.0624 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9119 1.6308 0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0019 0.2823 -0.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4262 -1.7516 -1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6043 -1.3857 -1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9950 -0.8811 -1.3965 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8947 0.6031 -1.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6732 -0.0659 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7458 -0.3084 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2310 -1.1405 0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6775 -0.7441 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8786 -2.0153 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9754 1.4783 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2887 2.1697 2.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2699 -1.5628 2.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4460 -2.2972 3.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2731 -4.0288 -2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8457 2.7414 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9073 -1.6300 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0447 3.1142 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4127 -1.4883 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7665 1.1981 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2796 0.1041 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2154 1.8942 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5642 2.0027 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4065 -1.5370 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3673 -2.2897 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6061 -1.6561 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7838 -1.3612 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8498 0.7451 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5052 0.5675 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3130 -0.5508 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6692 0.5000 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6435 -0.8755 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7882 -2.1113 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6780 -0.9984 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8216 -0.3184 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3721 -2.6186 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9521 -2.6171 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5993 2.2630 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9407 1.1446 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7642 3.1162 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 2.0418 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1989 3.2702 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0117 -0.7035 3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4106 -2.2444 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2814 -1.6286 3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8057 -3.1042 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1360 -2.7517 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1700 -4.4566 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4663 -3.7149 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5255 -4.8275 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7497 3.2433 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7774 2.8911 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9904 3.2029 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2836 -2.4706 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8042 -0.7902 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9512 -1.9551 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1451 3.4653 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0318 2.8184 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6410 3.9279 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 58 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 30 63 1 0 0 0 0 + 31 64 1 0 0 0 0 + 31 65 1 0 0 0 0 + 31 66 1 0 0 0 0 + 32 67 1 0 0 0 0 + 32 68 1 0 0 0 0 + 32 69 1 0 0 0 0 + 33 70 1 0 0 0 0 + 33 71 1 0 0 0 0 + 33 72 1 0 0 0 0 + 34 73 1 0 0 0 0 + 34 74 1 0 0 0 0 + 34 75 1 0 0 0 0 +M END +> +441724 + +> +1 + +> +1 + +> +24 +1 -0.56 +10 0.28 +11 0.27 +14 0.28 +16 0.28 +18 0.28 +2 -0.56 +21 0.28 +23 0.27 +24 0.28 +27 0.28 +28 0.56 +29 0.27 +3 -0.68 +31 0.28 +32 0.28 +33 0.28 +34 0.28 +4 -0.56 +5 -0.56 +58 0.4 +6 -0.56 +7 -0.56 +8 -0.81 + +> +8.6 + +> +14 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 cation +5 1 2 10 14 28 rings +6 9 12 17 18 25 26 rings +8 13 14 15 19 20 21 22 24 rings +8 8 9 10 11 12 16 17 23 rings +8 9 10 11 12 13 14 15 16 rings + +> +34 + +> +12 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BD7C00000001 + +> +193.0333 + +> +72.684 + +> +107951 10 17895768300732501819 +10863032 1 17749685076789086336 +10906281 52 17418093213354941632 +10930396 42 17554001561237656522 +10948715 1 18186246129711025469 +11007060 377 17622162795463101008 +11578080 2 18270384101243710056 +12035758 1 18131343077756453225 +12156800 1 16543196280172704839 +12173636 292 17458350753647906125 +12553582 1 17488763232239731952 +12633257 1 17846504789070636819 +13140716 1 17702376432751301186 +13224815 77 15841561790030170214 +133893 2 17842284949416249936 +13583140 156 18116448101077765040 +14223421 5 17270878686377815686 +14955137 171 11099296585387978813 +15219462 58 17753036482424812848 +15664445 248 17115771775523221527 +16945 1 17703803517086742993 +17349148 13 16630526249708174778 +20600515 1 17489584554577578864 +20691752 17 17621876912926453759 +20715895 44 18124029036103976085 +20905425 154 17125632131044317462 +229495 10 17977133414774823368 +23419403 2 16471520668385167722 +23559900 14 17917439670737129270 +27425 322 17894907451774019013 +3380486 77 18058732390699275614 +469060 322 17472992069089392851 +57527585 103 16967507661719213539 + +> +653.64 +7.6 +3.48 +2.74 +1.44 +0.36 +-1.87 +-2.36 +1.21 +-1.77 +1.02 +-0.41 +1.47 +0.26 + +> +1442.452 + +> +345.4 + +> +2 +5 +10 + +$$$$ +441720 + -OEChem-09031415243D + + 71 76 0 1 0 0 0 0 0999 V2000 + 1.5026 0.6830 2.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6975 -1.1087 -2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8178 1.2399 0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0240 -1.7974 -0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4929 0.8584 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4686 1.1402 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1049 -1.5857 0.0503 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9063 0.4106 -0.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8172 1.2412 0.0791 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5294 1.0369 -1.0695 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8065 -0.8770 -0.0249 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3175 -0.2545 1.3116 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3944 1.2563 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1807 0.1390 1.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1785 1.0270 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2661 0.6430 0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5327 0.2601 -2.3137 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4623 0.2105 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7701 -0.0035 -1.2203 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8197 1.2592 -0.3676 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1130 -1.0815 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2090 -0.8061 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8513 0.6146 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6953 -1.2797 -0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8534 1.0018 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2275 1.4791 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9869 -2.8883 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2719 -3.6876 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1151 1.1787 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0214 -3.0378 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4544 1.5627 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0602 1.1657 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8314 2.3058 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3922 2.0218 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0744 -1.5677 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4748 -0.9164 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1959 2.2433 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6179 1.9199 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9039 0.8941 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8708 0.6860 -3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6713 0.8043 -2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0410 -0.7354 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6058 -0.0803 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9616 2.1516 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6013 -1.9996 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9391 -0.9764 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1359 -0.7876 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1656 -1.2929 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7032 1.2999 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2564 -0.3781 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1119 -2.0351 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6763 2.0838 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2935 0.7843 -3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3001 2.5024 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8889 1.5394 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1575 1.5863 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7233 -2.7980 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1881 -3.4640 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8246 -1.5325 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0692 -3.3094 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6314 -3.7041 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0902 -4.7260 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8931 -2.9111 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2653 -3.7218 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0012 -3.5011 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1483 1.5878 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4091 1.0353 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5849 2.5801 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8668 0.2880 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9439 2.0835 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0887 1.1127 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 56 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 59 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 29 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 28 62 1 0 0 0 0 + 29 32 1 0 0 0 0 + 30 63 1 0 0 0 0 + 30 64 1 0 0 0 0 + 30 65 1 0 0 0 0 + 31 66 1 0 0 0 0 + 31 67 1 0 0 0 0 + 31 68 1 0 0 0 0 + 32 69 1 0 0 0 0 + 32 70 1 0 0 0 0 + 32 71 1 0 0 0 0 +M END +> +441720 + +> +1 + +> +1 +2 + +> +21 +1 -0.68 +11 0.27 +14 0.28 +17 0.28 +2 -0.68 +20 0.28 +22 0.27 +24 0.28 +26 0.28 +27 0.27 +29 0.66 +3 -0.43 +30 0.28 +31 0.28 +32 0.06 +4 -0.56 +5 -0.56 +56 0.4 +59 0.4 +6 -0.57 +7 -0.81 + +> +8 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +6 8 9 16 17 23 25 rings +8 10 13 14 18 19 20 21 24 rings +8 7 8 9 11 12 15 16 22 rings +8 8 9 10 11 12 13 14 15 rings + +> +32 + +> +11 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BD7800000001 + +> +157.6415 + +> +62.317 + +> +10863032 1 18411139147356038238 +10906281 52 17203344285761095841 +11578080 2 18341058530732535296 +12011746 2 14405189451937099564 +12236239 1 17561079207442164180 +12403814 3 17240761800700049661 +12633257 1 18187087303308930677 +12788726 201 17274270434978762625 +13224815 77 16732978730441846076 +13533116 47 18269843025489551386 +13583140 156 17988080105343846104 +15219462 58 18130775776953701488 +15238133 3 16845284991349602664 +15788980 27 16588014715495410184 +16945 1 17970606537732571353 +17980427 23 17459758214700013292 +1813 80 17841434731414213830 +21033648 29 18188756272008577261 +21756936 100 18272083907644212929 +22182313 1 17313373470882712366 +23402539 116 16370995347861340156 +23557571 272 18041833034065994570 +23559900 14 18411136918843070130 +296302 2 17561365080048589476 +32027 91 18046330956353988874 +34934 24 17703790331843287920 +3633792 109 18263344925018119093 +4340502 62 18411710876132883553 +5104073 3 18410578379040561603 + +> +618.35 +10.94 +2.59 +2.12 +2.62 +3.25 +0.68 +-3.38 +-3.99 +-0.54 +-0.26 +-1.09 +-0.69 +-0.07 + +> +1351.304 + +> +330.1 + +> +2 +5 +10 + +$$$$ +441594 + -OEChem-09031415243D + + 40 44 0 1 0 0 0 0 0999 V2000 + -0.9472 -2.2094 -0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0521 -1.2537 2.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8609 1.7506 0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7279 -0.0992 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6446 -2.9565 -1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5363 2.1580 -0.6841 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5928 0.6845 -0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8021 0.0328 0.6682 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2561 -1.4269 0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0637 0.3791 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7731 -1.5417 1.1151 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.8049 1.4515 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6834 2.4102 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6798 -0.0242 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6034 -0.5998 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1988 -1.1121 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6971 2.9311 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5461 0.9795 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2941 -2.1738 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5654 -1.1953 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8878 0.8703 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3826 -0.1856 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0241 1.1306 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2208 0.2566 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9767 0.5620 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7186 -1.8839 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1093 -2.5650 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3286 1.0606 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5163 1.9509 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3673 2.1839 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0118 3.4559 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6836 -0.7076 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7411 4.0018 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8355 2.8066 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5999 2.6708 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1842 1.8178 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5830 -1.9126 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9807 -2.0191 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7472 0.9197 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4768 1.8327 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 36 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 +M END +> +441594 + +> +0.6 + +> +1 +2 + +> +27 +1 -0.43 +10 -0.28 +11 0.42 +12 0.14 +13 0.27 +14 -0.14 +15 -0.29 +16 0.09 +17 0.27 +18 -0.15 +19 0.63 +2 -0.68 +20 -0.15 +21 0.08 +22 0.08 +23 0.56 +3 -0.36 +32 0.15 +36 0.15 +37 0.4 +38 0.15 +4 -0.36 +5 -0.57 +6 -0.81 +7 0.41 +8 0.14 +9 0.28 + +> +1.6 + +> +11 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +5 3 4 21 22 23 rings +5 6 7 10 12 13 rings +6 1 8 9 14 16 19 rings +6 14 16 18 20 21 22 rings +6 7 8 9 10 11 15 rings + +> +23 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BCFA00000001 + +> +67.4354 + +> +56.162 + +> +10498660 4 18188762851666184461 +10646746 165 18259983752115467836 +10759866 29 18186801370809742224 +10863032 1 17895186654269534962 +10871710 139 17112413875533791756 +10906281 52 18260841405909063469 +1100329 8 13944119631712363168 +11640471 11 16009316392309515213 +12035758 1 18115322167406952513 +12077114 3 18334570252703562806 +12236239 1 15430035482706302539 +12403259 415 18413392038307817872 +12403260 363 18197201577802636718 +12403814 3 18339363101071953322 +12730499 353 18340485539762604557 +13140716 1 18050012382611214464 +13402501 40 18410290315889940661 +13464514 151 17979919306762332100 +13544592 271 18408601448891797805 +13583140 156 18114454639410015200 +13911987 19 18131070471956228548 +14289901 80 17530973500894272506 +15309172 13 18131359643134454002 +16945 1 17822007631823309403 +17349148 13 17274818013940484714 +17357779 13 18265600169358730207 +17492 54 18122873608686935207 +17980427 23 17894632590698408309 +18186145 218 17917998282593985822 +18219364 16 18272938236367794850 +18915476 22 18129949957790682223 +19049666 15 18265623073754850090 +200 152 17275382101268753928 +20510252 161 18334575737514041105 +20600515 1 17532394113241838107 +20645477 56 18271239556002701512 +21033648 29 18271514377874929232 +22182313 1 18340216215053176062 +22907989 373 18336554905398833404 +23114952 82 18055072056033910943 +23227448 37 18125996307445841876 +23402539 116 18187919616800241183 +23493267 7 18113893845018557841 +23557571 272 18187662292350815239 +23558518 356 18193001417725907729 +23559900 14 18261671464041656322 +238 59 17986369149218474349 +25 1 18198337360228747948 +2748010 2 18340774753879927430 +3380486 145 18338810017370677979 +3524813 1 18341325677830266848 +4028521 119 18336255761000487189 +4371632 12 14041202948523569904 +5262128 65 17339558190122178631 +633830 44 17131291107112902462 +81228 2 17897754018842781915 +9709674 26 18339643326234286342 +9925002 15 17691970783412617334 +9981440 41 18337939096043355755 + +> +439 +7.69 +2.88 +1.41 +6.65 +0.17 +0.2 +3.1 +0.24 +-1.42 +-0.62 +-1.01 +-0.39 +2.05 + +> +989.27 + +> +230.5 + +> +2 +5 +10 + +$$$$ +441397 + -OEChem-09031415243D + + 59 61 0 1 0 0 0 0 0999 V2000 + 1.5499 0.9036 -1.3263 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3078 1.2354 2.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2653 0.5782 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5402 2.7721 -0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4932 1.9503 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5177 -0.1757 -0.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3616 -1.9962 0.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7899 -0.7977 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1402 1.8697 0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6725 0.9305 1.5312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1700 0.1140 1.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1887 2.2282 -0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2587 0.7343 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9643 0.9625 -0.3849 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7145 2.0231 1.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2603 1.6647 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5173 -0.6761 -2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5964 1.7737 -2.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3289 1.5686 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0032 0.9884 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7871 -0.2779 1.4366 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6484 0.9765 -0.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6945 -1.2780 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8780 1.7233 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6668 -2.2042 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6399 -1.2425 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5817 -3.1254 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5548 -2.1636 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4846 -0.9718 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5257 -3.1051 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4567 -2.9388 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4468 -4.0441 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2348 3.2508 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0278 0.0301 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0455 2.9472 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5813 -0.8156 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2329 -1.4458 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0388 -0.8669 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6441 1.6892 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0126 1.6292 -3.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4394 2.8009 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3628 0.0866 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3862 -0.7281 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9088 1.6066 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1838 0.7545 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7008 -0.7050 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4306 2.7188 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4640 1.1591 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9510 1.8428 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9264 -2.2279 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4414 -0.5107 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7796 -3.8576 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2870 -2.1452 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4586 -3.8214 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4702 -3.3523 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3234 -2.4610 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5333 -4.8115 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5968 -4.5126 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4251 -3.6509 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 19 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 20 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 29 2 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 45 1 0 0 0 0 + 11 46 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 26 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 51 1 0 0 0 0 + 27 30 2 0 0 0 0 + 27 52 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 53 1 0 0 0 0 + 30 54 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 55 1 0 0 0 0 + 31 56 1 0 0 0 0 + 32 57 1 0 0 0 0 + 32 58 1 0 0 0 0 + 32 59 1 0 0 0 0 +M END +> +441397 + +> +1.2 + +> +14 +11 +17 +21 +96 +92 +73 +80 +51 +59 +6 +85 +108 +71 +24 +22 +68 +15 +70 +39 +81 +102 +113 +121 +43 +99 +42 +45 +40 +112 +57 +118 +26 +98 +7 +27 +115 +5 +123 +114 +104 +19 +105 +103 +48 +122 +52 +30 +35 +76 +109 +82 +47 +119 +125 +127 +41 +79 +62 +64 +54 +126 +66 +38 +117 +37 +100 +86 +12 +77 +89 +124 +55 +18 +69 +97 +13 +84 +25 +61 +106 +28 +4 +33 +63 +32 +101 +120 +20 +46 +78 +88 +50 +94 +34 +10 +110 +16 +60 +75 +90 +1 +2 +53 +58 +36 +29 +93 +74 +56 +44 +95 +3 +65 +49 +83 +111 +23 +67 +91 +9 +107 +72 +116 +8 +31 +87 + +> +36 +1 -0.45 +10 -0.65 +11 -0.99 +12 0.44 +13 0.23 +14 0.36 +15 0.28 +16 0.58 +19 0.66 +2 -0.57 +20 0.57 +21 0.47 +22 0.56 +23 -0.14 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 0.87 +3 -0.43 +30 -0.15 +31 0.28 +4 -0.57 +42 0.37 +45 0.36 +46 0.36 +5 -0.57 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +6 -0.43 +7 -0.43 +8 -0.57 +9 -0.59 + +> +11.8 + +> +9 +1 10 donor +1 11 cation +1 11 donor +1 2 acceptor +1 4 acceptor +1 5 acceptor +3 13 17 18 hydrophobe +6 23 25 26 27 28 30 rings +7 1 9 12 13 14 15 16 rings + +> +32 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006BC350000000E + +> +78.3572 + +> +45.671 + +> +10042902 136 18041282144918771567 +10692045 39 14117525303120538852 +10864689 126 18193274092241009807 +10981352 41 18340488984432559411 +11135609 12 18188208814597654871 +11796584 16 18188480294626435049 +12422481 6 17703791418585928839 +12623949 98 18263367047851412837 +12788726 201 16154842206828622324 +13075007 39 18272937124050412542 +13383661 66 18339094747342444467 +13533116 47 17203032003553611176 +13782708 43 18409728447893666671 +14211702 104 18334296491720451755 +14739800 52 11311788228600280879 +15347590 135 15475302552557996219 +15399243 27 17179414785716060163 +15537594 2 17346301697321193268 +16989378 47 17023193789817978471 +20587220 46 17614584943917655787 +20775438 99 16733271261096997650 +21623969 137 18342168973510820330 +23559900 14 18334289830310806005 +25122255 55 18260267473623870459 +25269216 80 17313116254287626963 +2838139 119 9079114423574288699 +3089732 80 18411140229593306067 +3459 39 13038908789949862819 +3680242 22 16917345935409520836 +4144715 1 18410008815170560201 +437795 51 18272653476690564612 +4435113 14 18341065042167303695 +46194498 28 18334288752727825260 +484989 97 18339653261164224150 +7918774 8 18411142415630913371 +86090 222 18409450293169821906 + +> +606.37 +16.18 +3.96 +2.39 +10.18 +3.48 +-0.39 +15.26 +3.02 +2.41 +0.14 +-0.66 +-0.41 +5.14 + +> +1257.083 + +> +348.6 + +> +2 +5 +10 + +$$$$ +441328 + -OEChem-09031415243D + + 30 31 0 1 0 0 0 0 0999 V2000 + -1.3363 -2.4298 -0.6231 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4114 1.6222 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8746 -0.5501 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2017 2.4248 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4604 2.5899 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6899 0.4426 -0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6590 0.0453 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1286 -1.3995 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9469 -1.3237 0.6692 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4385 -0.9312 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9164 0.5226 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4226 0.4879 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5808 -0.3735 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3948 -1.8877 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9996 0.0377 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2403 1.9431 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2077 -0.2667 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0113 -0.9538 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6026 -1.5564 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9986 -1.0848 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9409 -2.2910 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8052 -2.3496 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5815 -1.3210 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0079 -0.9171 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1260 1.1252 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2573 -0.3018 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3383 3.3959 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8780 -2.0357 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7026 -0.5972 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0710 -0.7220 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 15 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 17 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 30 1 0 0 0 0 +M END +> +441328 + +> +0.6 + +> +1 +12 +23 +21 +10 +7 +16 +15 +9 +28 +5 +13 +14 +26 +20 +8 +11 +24 +27 +2 +6 +22 +17 +25 +19 +29 +18 +3 +4 + +> +21 +1 -0.45 +10 0.26 +11 0.58 +12 0.12 +13 -0.28 +14 0.37 +15 0.42 +16 0.71 +17 0.66 +18 0.06 +2 -0.57 +23 0.36 +24 0.36 +27 0.5 +3 -0.43 +4 -0.65 +5 -0.57 +6 -0.57 +7 -0.39 +8 -0.93 +9 0.44 + +> +4.6 + +> +9 +1 2 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 cation +1 8 donor +3 4 5 16 anion +4 7 9 10 11 rings +6 1 7 9 12 13 14 rings + +> +18 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BBF000000001 + +> +51.9007 + +> +45.985 + +> +10062212 137 18335423477947876723 +11132069 177 18343024354644035234 +11578080 2 17751895112425890244 +11680986 33 17978508959845819083 +12119455 92 17131829829161205518 +12236239 1 18113059342254150598 +12382932 28 18340215089534419507 +13132413 78 18410017675233404468 +13140716 1 18339085993992456848 +13214271 11 18272930496847121053 +13862211 1 18340483460719416991 +14420673 8 17832701267610936370 +14614273 12 18191871110881718301 +15209294 21 17631469903166004107 +15375462 189 18187644725971563218 +16945 1 18267882725359589631 +17804303 29 18271530900217893073 +17846911 113 18342456993838276808 +200 152 17675919898343996954 +20510252 161 18271248214313690568 +20600515 1 18411708698595208892 +21029758 11 18343581875964516265 +21029758 27 18261965153409309295 +21267235 1 18337685194825581438 +21339142 126 18336819823476837294 +22182313 1 18126588755308576639 +2297311 6 18271257053857552174 +23366157 5 17901662997043378884 +23402539 116 18341886398938339199 +23419403 2 16338022157763977127 +23463225 33 18335145310159268102 +23557571 272 18130240297700951422 +23559900 14 18058163002389560712 +2748010 2 18125181367487380327 +34934 24 18337390418798846091 +5104073 3 18408042909985847808 +81228 2 18121242911982329152 +90316 7 18334010562757218484 + +> +334.97 +7.89 +2.49 +0.97 +8.4 +0.8 +0.03 +-2.07 +1.5 +-1.42 +-0.33 +0.31 +0.05 +-0.53 + +> +690.224 + +> +193.7 + +> +2 +5 +10 + +$$$$ +441306 + -OEChem-09031415243D + + 74 76 0 1 0 0 0 0 0999 V2000 + -0.7117 -0.1238 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1047 0.2952 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5914 0.5968 1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2359 -2.3729 2.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7737 2.1520 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9586 1.6527 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1318 1.3652 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2824 -3.7887 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7269 -3.3443 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7476 0.0748 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6253 2.5585 1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1263 0.4966 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3385 -1.3953 0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2808 -2.4239 -0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9919 -1.2326 1.5808 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1930 -1.0185 0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2772 -2.0430 -0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9301 -2.1678 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1283 0.0316 0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0114 1.2500 -0.9442 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5052 0.9262 -0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5269 1.6708 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0141 0.7039 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7257 1.2589 0.9385 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7879 -4.7219 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1148 3.1106 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0394 2.6244 0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2047 3.1424 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7953 -6.1434 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6733 -0.0023 -2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4590 2.0874 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6013 2.8987 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8686 1.8818 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0897 -1.7096 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1786 -2.2821 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8853 -0.3760 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1286 -1.1029 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0171 -1.6903 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7510 -1.2247 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0042 -2.9250 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6166 -0.9427 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2089 2.0943 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1625 0.4441 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8756 -3.8399 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4661 -0.2909 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2960 1.0582 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6555 -3.2542 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8169 -3.9955 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6487 0.9578 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0505 -2.2058 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8125 -4.4590 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1736 -4.7128 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4384 3.8071 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6075 3.4399 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0378 3.2250 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7280 0.1588 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5361 3.3322 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9974 2.6692 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2660 1.8544 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5080 2.6473 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9851 4.2161 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2144 -6.4666 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4358 -6.2302 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1755 -6.8334 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6559 -0.1637 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0886 0.8910 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2667 -0.8574 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9120 3.4216 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5280 2.2595 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2111 3.4876 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5559 2.1830 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0956 2.5151 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0866 0.4079 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0631 -0.0920 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 50 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 58 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 59 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 44 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 47 1 0 0 0 0 + 9 48 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 56 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 69 1 0 0 0 0 + 11 70 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 73 1 0 0 0 0 + 12 74 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 57 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 29 62 1 0 0 0 0 + 29 63 1 0 0 0 0 + 29 64 1 0 0 0 0 + 30 65 1 0 0 0 0 + 30 66 1 0 0 0 0 + 30 67 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 33 1 0 0 0 0 + 32 68 1 0 0 0 0 + 33 71 1 0 0 0 0 + 33 72 1 0 0 0 0 +M END +> +441306 + +> +1 + +> +1 +34 +43 +6 +42 +35 +33 +23 +24 +44 +5 +48 +18 +27 +26 +40 +2 +28 +31 +14 +12 +20 +45 +8 +41 +21 +15 +32 +38 +29 +16 +49 +17 +10 +11 +22 +13 +39 +47 +3 +25 +7 +9 +36 +19 +30 +46 +4 +37 + +> +42 +1 -0.56 +10 -0.9 +11 -0.99 +12 -0.99 +13 0.28 +14 0.27 +15 0.28 +16 0.28 +17 0.27 +19 0.56 +2 -0.56 +20 0.27 +21 0.28 +22 0.28 +23 0.28 +24 0.56 +25 0.27 +27 0.27 +28 0.14 +3 -0.56 +30 0.27 +31 -0.06 +32 -0.29 +33 0.41 +4 -0.68 +44 0.36 +47 0.36 +48 0.36 +5 -0.68 +50 0.4 +56 0.36 +58 0.4 +59 0.4 +6 -0.68 +68 0.15 +69 0.36 +7 -0.36 +70 0.36 +73 0.36 +74 0.36 +8 -0.9 +9 -0.99 + +> +11.2 + +> +23 +1 1 acceptor +1 10 cation +1 10 donor +1 11 cation +1 11 donor +1 12 cation +1 12 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 cation +1 8 donor +1 9 cation +1 9 donor +6 13 14 15 16 17 18 rings +6 3 19 20 21 22 23 rings +6 7 24 27 28 31 32 rings + +> +33 + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BBDA00000001 + +> +66.9308 + +> +116.831 + +> +10483366 6 18195545718372021006 +11513181 2 18199751345209505676 +12788726 201 17254262939952916304 +13583140 156 17531796957920887043 +14114211 80 18339377317372057013 +14713325 29 18124884718259415326 +14790565 3 18339935809597759712 +15439362 3 18341337704297682780 +15664445 248 17836942104621065286 +17138139 8 17626633310555775831 +19311894 1 18267307715074619732 +21033648 144 18113615656208643789 +21307412 95 17985297182344680710 +22393880 68 17703783730368193313 +22907989 373 17761210316342878589 +23558518 356 17974845387402665400 +23559900 14 17978231552704304251 +238 59 18335685148967769493 +283562 15 17687458379498253330 +38695281 34 18411428297423495532 +474 4 18340202999428250217 +508706 21 18198920286560282334 +6287921 2 18198618844059208909 + +> +613.13 +10.66 +6.11 +1.74 +0.48 +10.13 +0.29 +-11.42 +3.78 +0.03 +0.39 +-1.21 +-0.05 +-1.35 + +> +1251.417 + +> +350.2 + +> +2 +5 +10 + +$$$$ +441302 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + 5.8942 -0.0198 -0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0198 -1.1213 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1451 -0.4393 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6445 -0.4099 0.2072 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6622 0.7897 0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0871 0.7019 -0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2529 0.9548 -0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8032 -0.5825 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5882 -1.7834 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0156 2.1123 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0699 -1.7734 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4834 2.1573 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4595 -1.5447 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0876 1.8148 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7547 1.0667 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7374 -0.5989 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1825 -0.2772 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9675 -1.4438 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4115 1.2200 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5275 -0.0773 -0.6166 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9702 -0.7461 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1689 -0.3358 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7068 0.7532 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9953 0.6723 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1524 1.0048 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5263 -2.0482 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0924 -2.5914 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5103 2.9532 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0508 2.2629 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1344 -1.7396 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5445 -2.7158 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9263 3.0883 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5602 2.1965 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2787 -1.5225 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1235 -2.5272 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8501 2.7439 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1388 2.0426 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1416 2.0197 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9535 1.0938 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7606 -0.4941 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1323 0.1242 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4028 -1.5981 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2046 -1.6672 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4836 -2.2208 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5799 1.4676 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2552 1.5391 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4931 0.0332 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0154 -0.7994 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5480 0.0698 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5183 -1.6696 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2379 0.8520 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 51 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 +M END +> +441302 + +> +0.6 + +> +1 + +> +7 +1 -0.68 +17 0.45 +19 0.06 +2 -0.57 +20 0.28 +51 0.4 +8 0.06 + +> +2 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +5 6 8 14 17 19 rings +6 3 4 5 7 10 12 rings +6 3 5 6 8 9 11 rings +6 4 7 13 15 18 20 rings + +> +21 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006BBD600000001 + +> +66.543 + +> +35.613 + +> +10366900 7 17749104513164273825 +10498660 4 18335978671227434293 +10967382 1 18411699897953745238 +11132069 177 18412821417373845088 +11471102 20 18411699911218474788 +12011746 2 18408317783392017709 +12236239 1 17894910715990815822 +12403259 226 18341607179088574889 +12403259 415 18131342012673349881 +12788726 201 18266736870681697713 +13140716 1 18124885804442516691 +13221675 6 18408323314961663594 +13288520 33 18272373065884509580 +13862211 1 18411697682325841318 +14790565 3 17548706179419755361 +15099037 51 18410855451622655927 +15196674 1 18411418384317099708 +15309172 13 18343591745757359363 +15375358 24 18411700976228095246 +15536298 74 18343016722492600408 +15788980 27 18409169904887641542 +15848702 151 17775295923593509118 +1601671 61 18410573951066344244 +16752209 62 18410567358323044057 +16945 1 18194126432578947153 +17349148 13 17704353281764820431 +17804303 29 18413108372539168141 +1813 80 13830137195930637264 +18186145 218 17821725018469249189 +19862831 5 18334296456927936820 +200 152 17988923370727746773 +20645477 70 18337949098974799421 +20871999 31 18409165493729407887 +21029758 11 18343300357674454145 +21267235 1 18411708702663329214 +21279426 13 18194402195190944028 +21452121 103 18200300139557575456 +221357 26 18412258441819581085 +221490 88 18264775534978346050 +22393880 68 18335408067890081525 +23175994 123 17060345127894230264 +23402539 116 18342171151011636684 +23493267 7 18040999535580000395 +23557571 272 18273220776986803956 +23559900 14 18272362100828176352 +2748010 2 18409443696009863997 +2871803 45 18260825994896303812 +3004659 81 18261395486860708398 +335352 9 18411700945947150716 +34934 24 18409726253576562174 +350125 39 18411984642239773337 +3545911 37 18410857663483340511 +4214541 1 18411982446883503917 +4340502 62 16443355229955160289 +474 4 17386294315088309996 +4921388 177 16226342494235826857 +5104073 3 18410855438690262480 +633830 44 17677050247915878236 +69090 78 18343018912772986191 +7364860 26 18199464535967990696 +9709674 26 18336826515215082939 + +> +420.43 +9.66 +2.1 +1 +2.72 +0.44 +0.45 +-0.7 +-1.76 +-0.28 +-0.1 +-0.21 +-0.23 +0.19 + +> +895.766 + +> +232.8 + +> +2 +5 +10 + +$$$$ +441289 + -OEChem-09031415243D + +101106 0 1 0 0 0 0 0999 V2000 + 4.8638 1.7573 0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7437 -1.6541 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9844 3.6704 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2841 -2.7582 1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7083 -0.8568 0.0921 N 0 3 0 0 0 0 0 0 0 0 0 0 + -5.1924 1.1588 -0.0929 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.1327 -0.5230 -0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8076 -1.0820 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2726 0.0426 -0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6350 0.6869 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6941 -0.4518 0.3925 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0619 -1.7325 -0.4149 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5207 -0.4466 -0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9722 0.9560 -0.4274 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3558 -1.4356 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1987 1.3573 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5988 1.8131 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3715 -2.3248 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 0.6486 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9957 -2.8321 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1121 0.1176 -0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4480 -2.2989 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8721 0.4031 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5122 -1.2214 0.1924 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6964 -0.7374 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8532 0.1532 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1228 -2.3046 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2554 -0.8065 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3946 0.8934 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6060 2.5499 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2048 -0.5013 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1760 -2.3248 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5655 0.9866 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4602 -1.6294 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4464 1.9897 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6623 3.6419 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8582 3.3701 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7668 3.1109 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5332 -2.4187 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7665 3.8291 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7839 -2.7964 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9419 -0.1910 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9409 -1.3770 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3687 0.2864 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1112 -1.4412 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8685 -0.4678 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7625 1.4374 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2750 -2.0931 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3885 -2.0917 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5016 2.1665 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1688 1.2611 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8941 2.6898 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5370 2.1413 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3397 -2.0967 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 -3.1295 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3648 1.3142 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8424 1.2435 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9290 -3.2239 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2826 -3.6778 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0712 0.0394 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7689 -2.9731 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3790 -2.9367 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9566 0.6290 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5676 1.0930 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9759 -0.6419 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5961 -1.1531 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 -1.4781 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4962 0.1667 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6584 -1.1154 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7936 0.9545 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7857 0.5523 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2538 -2.8980 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5371 -2.7532 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1726 0.2025 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1297 -1.1611 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5234 -1.5751 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0313 0.8153 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9173 -0.0082 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1829 2.5434 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8372 2.7909 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0043 0.2440 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2605 -0.8961 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4050 -3.3589 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7873 -1.8386 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2258 0.1268 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1391 1.8606 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6724 0.9279 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1421 -2.3572 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9763 -1.2379 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9108 1.9681 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2498 1.7984 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2133 4.6013 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9970 3.7643 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5473 3.4441 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6251 4.1365 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6359 3.5391 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6048 4.9078 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7783 3.5967 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4291 -1.9220 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3187 -3.5626 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5315 -3.2148 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 38 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 38 2 0 0 0 0 + 4 39 2 0 0 0 0 + 5 13 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 42 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 44 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 45 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 46 1 0 0 0 0 + 14 47 1 0 0 0 0 + 15 48 1 0 0 0 0 + 15 49 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 50 1 0 0 0 0 + 16 51 1 0 0 0 0 + 17 52 1 0 0 0 0 + 17 53 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 54 1 0 0 0 0 + 18 55 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 56 1 0 0 0 0 + 19 57 1 0 0 0 0 + 20 58 1 0 0 0 0 + 20 59 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 60 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 61 1 0 0 0 0 + 22 62 1 0 0 0 0 + 23 63 1 0 0 0 0 + 23 64 1 0 0 0 0 + 23 65 1 0 0 0 0 + 24 66 1 0 0 0 0 + 25 67 1 0 0 0 0 + 25 68 1 0 0 0 0 + 25 69 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 70 1 0 0 0 0 + 26 71 1 0 0 0 0 + 27 32 1 0 0 0 0 + 27 72 1 0 0 0 0 + 27 73 1 0 0 0 0 + 28 74 1 0 0 0 0 + 28 75 1 0 0 0 0 + 28 76 1 0 0 0 0 + 29 35 1 0 0 0 0 + 29 77 1 0 0 0 0 + 29 78 1 0 0 0 0 + 30 36 1 0 0 0 0 + 30 79 1 0 0 0 0 + 30 80 1 0 0 0 0 + 31 34 1 0 0 0 0 + 31 81 1 0 0 0 0 + 31 82 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 83 1 0 0 0 0 + 32 84 1 0 0 0 0 + 33 85 1 0 0 0 0 + 33 86 1 0 0 0 0 + 33 87 1 0 0 0 0 + 34 88 1 0 0 0 0 + 34 89 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 90 1 0 0 0 0 + 35 91 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 92 1 0 0 0 0 + 36 93 1 0 0 0 0 + 37 94 1 0 0 0 0 + 37 95 1 0 0 0 0 + 38 40 1 0 0 0 0 + 39 41 1 0 0 0 0 + 40 96 1 0 0 0 0 + 40 97 1 0 0 0 0 + 40 98 1 0 0 0 0 + 41 99 1 0 0 0 0 + 41100 1 0 0 0 0 + 41101 1 0 0 0 0 +M CHG 2 5 1 6 1 +M END +> +441289 + +> +1.2 + +> +1 +2 +3 + +> +20 +1 -0.43 +13 0.5 +14 0.28 +2 -0.43 +21 0.5 +24 0.28 +26 0.5 +27 0.5 +28 0.5 +29 0.5 +3 -0.57 +30 0.5 +33 0.5 +38 0.66 +39 0.66 +4 -0.57 +40 0.06 +41 0.06 +5 -1.01 +6 -1.01 + +> +10.6 + +> +10 +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +5 7 10 13 14 15 rings +6 11 12 19 21 22 24 rings +6 5 26 27 31 32 34 rings +6 6 29 30 35 36 37 rings +6 7 8 9 10 16 17 rings +6 8 9 11 12 18 20 rings + +> +41 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BBC900000001 + +> +203.3722 + +> +50.842 + +> +10050765 1 18339358690572907486 +100830 39 18410012109662806781 +10580692 12 18340486768038952394 +10677351 14 18409451409786906685 +11007060 377 18260550069544919483 +11135926 11 16200435749870774303 +11297010 23 18198050379641963575 +12758862 56 18338792313800716890 +13383665 225 17968107464701444612 +13782708 43 18409736170260994467 +13811026 1 18342453759532743520 +14117953 113 18341612560403087500 +14118638 360 18336264664573238585 +14294032 229 17751357283319581829 +15064981 113 17060342885721439740 +15064986 266 18335708277767364163 +15183329 4 18410854330609850337 +15276724 80 18127968814252452791 +15361156 5 18040726861044468388 +15439362 3 17978791204418345165 +1577012 14 17822006471744718610 +16758388 162 18189324689280611304 +18608769 82 18412545440641192315 +19611394 137 18043260239663198467 +21133410 127 17976808002621785404 +21267235 1 18341619230751087206 +21792961 116 18131351873950020147 +21927370 108 18189349021589564067 +22311459 1 18267303132222896756 +23559900 14 18272929432296611922 +23569943 247 16444447006405145154 +23576562 1 18260555532174101460 +249057 3 18410857634136156660 +2747138 104 17969517072861872763 +2838139 119 18410570661369250717 +3004659 81 18408884045129077978 +335352 9 18413108330111345284 +3383291 50 18411419548301892354 +3633792 109 18201156551403579776 +4073 2 18113903805612128722 +4098825 35 18409730676960373560 +4144715 1 18189058753521983690 +484989 97 18342459240106542992 +5104073 3 18336546104968249744 +58083652 198 15841259407321657019 +6086070 43 18411697664665872817 +6371380 46 18259989249816096770 +6691757 9 15697993037653332735 +9831232 110 18271533009712169350 +99344 41 18337951195156645422 +9962374 69 18271521009626356262 + +> +810.32 +24.81 +4.28 +1.21 +3.17 +2.63 +0.39 +-0.75 +-4 +-2.84 +-0.43 +-0.05 +-0.06 +3.09 + +> +1702.78 + +> +451 + +> +2 +5 +10 + +$$$$ +441140 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + 2.4502 -2.9483 -0.5177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1698 -1.3861 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6882 -1.4171 1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0924 1.9529 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3769 0.1201 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7229 2.7567 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6149 -0.9787 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2526 -0.4149 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9518 -0.3264 -1.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2528 0.4762 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5769 0.8817 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2220 -0.8312 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0583 0.2220 -2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8373 0.6211 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9936 -0.7114 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1576 -0.0349 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5486 -0.6786 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8952 1.4502 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2491 -1.2854 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1704 0.8838 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3466 -0.4741 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0197 -0.6661 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7568 3.6984 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3308 -0.9098 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2103 -1.3541 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7943 0.3867 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0621 1.5395 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7640 1.2595 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1504 -0.3783 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5878 0.1976 -3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2320 -1.0120 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0371 1.4968 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3625 -0.9931 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0484 -0.8557 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8534 0.4085 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9913 3.4621 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7468 3.7052 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5540 4.6918 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5216 0.1337 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7825 -1.4087 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2908 -1.4160 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 16 2 0 0 0 0 + 6 18 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 21 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 22 33 1 0 0 0 0 + 22 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 23 36 1 0 0 0 0 + 23 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 24 41 1 0 0 0 0 +M END +> +441140 + +> +0.6 + +> +2 +5 +4 +8 +3 +7 +6 +1 + +> +24 +1 -0.18 +10 0.06 +11 0.42 +12 -0.06 +14 0.09 +15 0.08 +16 0.49 +17 -0.14 +18 0.08 +19 0.18 +2 -0.36 +20 -0.15 +21 0.08 +22 0.28 +23 0.28 +24 0.28 +3 -0.36 +31 0.15 +32 0.15 +4 -0.57 +5 -0.57 +6 -0.36 +7 -0.36 +8 0.48 + +> +3.6 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +5 2 8 11 14 15 rings +6 14 15 18 19 20 21 rings +6 8 9 10 12 16 17 rings + +> +24 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006BB3400000002 + +> +85.3014 + +> +45.786 + +> +10165383 225 17544219502026340880 +10366900 7 18040996245572020451 +10369192 42 17393334625475431372 +10863032 1 18199462345935206495 +11471102 20 18341326768851881284 +11578080 2 17605860202632994389 +11582403 64 16602868146455037597 +11640471 11 17345756433283389545 +12011746 2 18410296886936585702 +12236239 1 17131828776952227111 +12553582 1 18272077263387860662 +12596599 1 17631745970552184990 +12788726 201 18116708504892323736 +13009979 54 17060338573478867295 +13140716 1 18198047287112671706 +13583140 156 17844803896696626835 +13911987 19 18336564776098667566 +16945 1 18342454863539811630 +17349148 13 16702303472723641645 +17357779 13 18342167826670344580 +1813 80 17988658358888306812 +18186145 218 18041262336397759661 +192875 21 17346601897727333505 +19930381 70 18268425725005714039 +200 152 17846775191705671211 +20600515 1 16588309414201698183 +20645477 70 18411415154849852648 +21267235 1 18202005408339054094 +23175994 123 18409169887349121900 +23419403 2 17970084411327462281 +23493267 7 17385438813009967594 +23526113 38 18187923928504548323 +23557571 272 17385729058631903830 +23558518 356 17614846211025265178 +23559900 14 17822012050875204157 +2748010 2 18121774204164159344 +350125 39 17907578378306539510 +4409770 3 15323689283570265991 +474 4 18200303463265909912 +57527295 17 18118662371530573775 +77492 1 17203325654361562383 +81228 2 18049998892736648792 +9709674 26 18116993484514589331 +9981440 41 16336348813147050794 + +> +460.56 +8.05 +2.57 +1.92 +1.06 +1.88 +0.32 +-2.16 +-1.36 +2.78 +0.19 +-1.89 +-0.37 +1.13 + +> +995.123 + +> +256.5 + +> +2 +5 +10 + +$$$$ +441130 + -OEChem-09031415243D + + 51 53 0 1 0 0 0 0 0999 V2000 + 0.5934 -0.4784 1.7576 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5467 -1.8518 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9522 1.1525 -2.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6590 -2.9027 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7025 -3.2220 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6076 -1.2324 0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6262 -0.5270 -0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0754 1.2146 -0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0869 0.2748 -0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7007 0.9181 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2193 0.6732 0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5694 1.1446 0.8759 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9289 -0.8138 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8604 -0.1985 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5327 -1.0893 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3033 1.2803 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0464 1.6108 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6823 0.7284 0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1078 0.7057 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5033 2.7571 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8617 0.4533 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9787 1.0406 0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2422 -2.5070 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9113 -0.0763 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0814 -0.7128 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4066 1.6580 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5157 1.5065 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4844 0.7946 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8984 1.9096 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 0.7471 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2025 1.8471 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6602 2.5128 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6540 0.8474 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2766 1.7365 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3649 -0.2482 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2138 1.4765 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0207 -0.6104 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0194 0.8093 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5888 3.3275 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2890 3.1878 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7763 2.8987 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5176 1.9677 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4856 0.8943 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6748 1.5399 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4791 -3.8537 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7888 -1.7157 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0402 -0.4550 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1751 -0.7004 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5370 2.1789 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1984 1.6848 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7567 2.1680 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 44 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 45 1 0 0 0 0 + 5 23 2 0 0 0 0 + 6 24 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 29 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 42 1 0 0 0 0 + 25 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 26 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 +M END +> +441130 + +> +0.8 + +> +1 +21 +6 +41 +34 +11 +18 +35 +28 +33 +10 +38 +42 +46 +20 +29 +37 +19 +30 +40 +43 +23 +44 +48 +47 +45 +31 +25 +13 +7 +26 +39 +15 +8 +36 +3 +32 +16 +12 +14 +24 +4 +17 +22 +2 +9 +27 +5 + +> +26 +1 -0.33 +10 0.22 +11 0.05 +12 0.14 +13 0.58 +14 -0.04 +15 0.12 +16 0.28 +18 0.23 +2 -0.57 +21 0.27 +22 0.33 +23 0.71 +24 0.57 +25 0.3 +26 0.3 +3 -0.68 +4 -0.65 +43 0.36 +44 0.4 +45 0.5 +5 -0.57 +6 -0.57 +7 -0.39 +8 -0.9 +9 -0.66 + +> +7.4 + +> +11 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 cation +1 8 donor +3 4 5 23 anion +5 8 18 19 21 22 rings +7 7 10 11 12 13 14 15 rings + +> +26 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BB2A00000001 + +> +85.8216 + +> +55.876 + +> +10 15 11314312767574934932 +10366900 7 17346884455347038696 +10369192 42 14273749460493824370 +10670039 82 18337667517020045397 +107951 10 18261112984522157507 +10835480 77 18202278152417853168 +11315181 36 18059582399430017776 +11796584 16 18343866628492228558 +12236239 1 18040150721378096288 +12293681 160 18060134298226865305 +12403259 415 18343297106373486521 +12555020 224 18131632279121087062 +12596602 18 11095887051659958068 +12788726 201 17988364759028944256 +12954195 1 17274824589261336481 +14251740 79 18201445787233402154 +14251752 14 18408884010368679152 +14713325 29 18260830410919022449 +14931854 50 18130232558449536678 +15183329 4 18410293571538142720 +15575132 122 17676480601803066141 +17349148 13 14261356873146741656 +19489759 90 17561087977712531216 +19958102 18 18200600202920153814 +200 152 15195571207930776536 +20511986 3 18409721890369882954 +20681677 155 18187645842842096266 +21756936 100 17240483645406102520 +23198884 109 18040155145115140378 +23402539 116 18060700585005942961 +23559900 14 17988636454354864640 +3004659 81 18410014309118715378 +4015057 19 16629955650338891848 +4058900 60 18116996585818424987 +44062 13 18130787931696000214 +5265222 85 18268438008986142670 +559249 180 18411418402014290722 +56616090 284 17632854244076501929 +59755656 215 18272089340645629302 +59755656 520 18202014213533623259 +633830 44 17023468672309617692 + +> +494.63 +15.07 +2.57 +1.54 +17.36 +1.61 +-0.34 +-5.9 +7.88 +-2.74 +0.26 +-0.23 +-0.42 +0.06 + +> +1028.812 + +> +287 + +> +2 +5 +10 + +$$$$ +441082 + -OEChem-09031415243D + + 66 70 0 1 0 0 0 0 0999 V2000 + -4.4665 0.7339 -1.0496 N 0 0 1 0 0 0 0 0 0 0 0 0 + 6.0885 -0.0995 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6746 0.2186 0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8742 -1.0890 0.4262 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0557 -0.2513 1.0067 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4981 -0.9063 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3184 0.1442 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9058 1.1761 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8566 -2.0698 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0166 0.9093 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1437 -1.7459 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0344 0.6949 0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4944 1.4384 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7383 0.3980 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2606 -2.2401 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3999 -0.9275 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6327 1.1159 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7245 -2.0877 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4919 0.2525 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6287 1.2811 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8804 -0.8945 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1158 1.1898 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0326 1.7748 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6768 -0.2043 0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.8469 0.5597 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2335 0.6288 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6950 -1.4377 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1519 -0.1689 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6239 -0.5521 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4944 -0.3069 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8208 0.7498 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4412 2.1265 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5590 -3.1129 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9872 -1.8982 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7710 1.9779 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4789 0.4820 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0241 -2.0019 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1841 -2.3612 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9592 1.6853 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5919 2.0253 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0409 2.0690 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1741 -2.8676 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1438 -2.7889 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5540 0.5939 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2713 2.1367 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2523 -2.9991 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7834 0.0215 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1520 1.0489 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6885 -0.6306 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2985 2.2962 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5875 1.3917 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9249 0.8632 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2742 -1.9082 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9596 -0.3867 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2007 1.8793 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6169 1.6644 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0920 1.5829 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5309 1.7868 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9402 2.7715 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5926 -0.8194 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6368 0.1157 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6912 1.6426 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9182 0.4064 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8492 0.0765 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3057 0.7253 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8436 1.6492 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 12 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 25 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 23 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 25 61 1 0 0 0 0 + 25 62 1 0 0 0 0 + 25 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 26 65 1 0 0 0 0 + 26 66 1 0 0 0 0 +M END +> +441082 + +> +0.8 + +> +1 + +> +14 +1 -0.81 +10 0.27 +12 0.27 +14 0.14 +15 0.14 +16 -0.28 +18 -0.29 +2 -0.81 +21 0.14 +23 0.27 +24 0.27 +25 0.27 +26 0.27 +46 0.15 + +> +3.4 + +> +7 +1 1 cation +1 2 cation +5 1 3 5 10 12 rings +5 3 4 5 9 11 rings +6 14 16 17 21 22 24 rings +6 3 4 6 7 8 13 rings +6 6 7 14 15 16 18 rings + +> +26 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BAFA00000001 + +> +91.4059 + +> +36.205 + +> +10 15 18114184163659952272 +10366900 7 17632290160040776706 +11315181 36 18341899610473954672 +11578080 2 17678450862004261806 +12011746 2 18273500070315378324 +12107698 1 17168146762672450405 +12166972 35 18336267937095822445 +12236239 1 16805322193445489576 +12403259 415 18339920510612631720 +12507557 5 18409733975521656553 +12516196 113 17704072893161823160 +12596602 18 15936695938502117892 +12788726 201 16629690526940831307 +12838862 33 18272073990189991689 +13224815 77 18272653454482621947 +13402501 40 18342458153220938568 +13533116 47 18130788893942624054 +15131766 46 17316212608461128716 +15196674 1 18271809080844080362 +15238133 3 16009036025138877420 +15788980 27 17749391481145719072 +1601671 61 18334575742077851764 +17349148 13 18344144782625353936 +17980427 23 16370732525521674647 +18608769 82 18339364162741551075 +18681886 176 18341048626991403752 +18769570 83 16877941586043031181 +18927931 339 17703800240290375389 +19489759 90 17603585231596854025 +200 152 17346878931802746713 +20511986 3 18336251402030622818 +20645477 56 18334012787919120691 +21033648 144 18341892948942677423 +21033648 29 18270388512263995376 +21033650 10 16517387460903368365 +21267235 1 18200324328085411883 +21279426 13 18198064672797193174 +21709351 56 18410570729576816700 +21859007 373 18190438542358888040 +23402539 116 17846495963007249918 +23536379 177 17095521786353680232 +23557571 272 17967817128779153869 +23559900 14 18130500933412160344 +23569914 152 16549185186850027621 +23569943 247 16628581093997488054 +2838139 119 17676477337865142277 +335352 9 18272091616651267788 +34797466 226 16415483757648965088 +34934 24 18343018874297868787 +350125 39 18411706512203426512 +3545911 37 18411703183888712683 +4015057 19 17774429607547723353 +5104073 3 18342176730079456194 +5283173 99 18262513698037801133 +5385378 56 18339367353179663051 +542803 24 17385725811530859578 +5486654 2 18201726167182966138 +59755656 215 18343309149725664758 +59755656 520 18272931635530796095 +7226269 152 18411417314960089520 + +> +525.11 +14.83 +1.95 +1.3 +8.28 +0.8 +0.27 +-3.74 +0.63 +-0.91 +0.26 +-0.31 +-0.56 +1.14 + +> +1121.387 + +> +289.8 + +> +2 +5 +10 + +$$$$ +441074 + -OEChem-09031415243D + + 48 51 0 1 0 0 0 0 0999 V2000 + -0.6254 1.3884 -2.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7574 -3.0505 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6556 0.6475 0.9883 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0434 2.3993 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9643 0.0512 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7374 1.1685 -0.4028 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0331 0.6940 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2792 -1.2118 0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1160 1.0520 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8602 -0.8221 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7464 1.2717 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4936 0.8277 -1.2264 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2463 -2.3507 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7671 1.3461 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8339 -3.5333 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8141 0.4958 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8470 2.7075 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9538 1.0745 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7545 -0.8910 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0014 3.1813 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0035 0.2334 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8189 -1.7086 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9445 -1.1454 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8858 -3.8255 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9407 -0.1815 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8151 2.2638 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8321 -0.0092 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5381 1.5568 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8549 -1.5254 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8321 0.6738 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5094 2.0040 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7163 -1.1867 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0804 -1.3264 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5556 2.3458 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7501 0.8633 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4914 -0.2437 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6952 -2.2186 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2277 1.2957 -2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7641 -4.3213 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3912 -3.7376 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0638 3.4015 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9138 -1.3939 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1301 4.2402 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8961 0.6513 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8119 -1.7160 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7852 -3.5483 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6651 -4.8696 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0404 -3.7765 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 38 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 18 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 37 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 2 0 0 0 0 + 19 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 44 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 +M END +> +441074 + +> +0.8 + +> +1 +4 +2 +3 + +> +29 +1 -0.68 +10 0.27 +11 0.27 +12 0.42 +13 -0.29 +14 -0.14 +15 -0.3 +17 -0.15 +18 0.31 +19 -0.15 +2 -0.36 +20 0.16 +21 -0.15 +22 0.08 +23 -0.15 +24 0.28 +3 -0.81 +37 0.15 +38 0.4 +39 0.15 +4 -0.62 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +6 0.27 +8 0.14 + +> +5.2 + +> +9 +1 1 acceptor +1 1 donor +1 15 hydrophobe +1 2 acceptor +1 3 cation +1 4 acceptor +6 16 18 19 21 22 23 rings +6 4 14 16 17 18 20 rings +8 3 5 6 7 8 9 10 11 rings + +> +24 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006BAF200000001 + +> +88.7678 + +> +45.702 + +> +10616163 171 18271248338704581871 +11370993 70 18123183764769478208 +11552529 35 18201997767792947767 +11582403 64 15807124037977446692 +12107183 9 18054237522761829441 +12506688 2 18336267843028080372 +12553582 1 18124320406748477398 +12596599 1 18341619178631120770 +12633257 1 18410011005307332482 +12714826 92 17532942597175479932 +12839892 36 18051114080667488008 +12969540 37 18408321116366072358 +13533116 47 18342176674598126457 +13544653 18 18189621544819941164 +13583140 156 17703217537824908945 +14178342 30 18342171198024337384 +14223421 5 18338796822439561309 +14251757 17 17753013294555979479 +14289901 80 18198910386492061081 +14787075 74 17194886000570202553 +14790565 3 18193280917571849004 +14844126 61 17470155969572751410 +14863182 85 17829619709219455583 +14866123 147 17258778118564021592 +15099037 8 18340488979978713067 +15422964 175 18338227155764229756 +16752209 62 15285899374140471821 +17492 89 18340490066284458515 +1813 80 17458639873276280316 +19141452 34 18408604738963184547 +20028762 73 17912642703321645582 +20681651 13 17987810734091618331 +20775530 9 18409168805002389978 +21421861 104 18125463031495302171 +21673915 165 18194960966210075842 +23559900 14 18340197583147708697 +3797600 57 17344078625715478352 +392239 28 17411895476398400352 +463206 1 17620754324830253935 +7097593 13 18342184349156331073 +9709674 26 18189619508800013643 + +> +472.21 +8.53 +4.02 +1.31 +0.65 +2.97 +-0.28 +4.81 +1.92 +-2.33 +-0.18 +0.87 +-0.61 +-0.3 + +> +1030.007 + +> +253 + +> +2 +5 +10 + +$$$$ +440936 + -OEChem-09031415243D + + 35 36 0 1 0 0 0 0 0999 V2000 + 0.7023 0.5715 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3168 -1.3783 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1704 1.3938 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4680 -1.4451 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8524 -2.8044 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4000 3.2697 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4549 0.7600 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1579 -0.7823 0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1156 0.6856 -0.1577 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9095 -1.5301 -0.2009 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7750 1.3214 0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6361 -0.7605 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6637 2.7520 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7058 -0.8981 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1936 -0.7475 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4679 -0.4959 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4556 -0.1894 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7300 0.0622 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2238 0.2154 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2778 -0.8738 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2866 0.7571 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9624 -1.7196 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6410 1.3440 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5082 -0.7402 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7298 2.7893 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4391 3.3973 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0897 -0.8732 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0231 1.3422 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8067 -2.6576 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2806 2.6844 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6180 -1.0733 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0868 -0.6126 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8366 -0.0761 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3183 0.3740 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8445 0.9819 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 34 1 0 0 0 0 +M END +> +440936 + +> +0.6 + +> +1 +75 +53 +13 +41 +80 +3 +71 +61 +15 +45 +9 +25 +72 +78 +44 +58 +69 +54 +18 +73 +40 +59 +50 +19 +7 +22 +60 +8 +38 +77 +24 +68 +43 +49 +65 +30 +42 +52 +76 +12 +70 +51 +74 +14 +34 +48 +31 +11 +6 +29 +10 +55 +28 +79 +2 +66 +67 +56 +57 +21 +46 +16 +63 +35 +33 +47 +37 +23 +64 +4 +17 +32 +62 +26 +5 +20 +39 +27 +36 + +> +28 +1 -0.56 +10 0.28 +11 0.28 +12 0.56 +13 0.28 +14 0.08 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.68 +27 0.4 +28 0.4 +29 0.4 +3 -0.68 +30 0.4 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.45 +4 -0.36 +5 -0.68 +6 -0.68 +7 -0.53 +8 0.28 +9 0.28 + +> +4.2 + +> +13 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 donor +6 1 8 9 10 11 12 rings +6 14 15 16 17 18 19 rings + +> +19 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006BA6800000001 + +> +59.3366 + +> +66.035 + +> +10366900 7 17748826328259411147 +104564 63 18196938768732838340 +10688039 33 17968097473905614133 +10980938 120 18409725175313157990 +11471102 20 18410009944461076486 +11640471 11 17846506971235302457 +116883 192 18198064681782883604 +12236239 1 17775283855199676063 +12507557 5 18411419540053673131 +12633257 1 17895182355112650089 +13134695 92 18409726240470153412 +13140716 1 18192990645789303664 +14790565 3 18120099639561346868 +14866123 147 16099929061047529939 +15081414 286 18412267250766207300 +15653759 3 17240199949968047271 +1601671 61 18335140951226775460 +1813 80 17770515139905162022 +18186145 218 18341055202412468198 +18219364 16 18189047749915874389 +18785283 64 17970358215724995909 +19049666 15 17678166110305048903 +20645476 183 17917142901360869191 +20645477 70 18341611495071875766 +20671657 1 18268992149413058909 +20681677 76 18261675999416390291 +21041028 32 18192707843477599353 +21639500 275 18339068410586205517 +22289505 5 18263353712120409885 +22854114 111 18410576210129250279 +23175994 123 18334864865895645687 +23184049 59 18413390938247408151 +23598291 2 18059562620583374239 +25 1 18334574680799118114 +3472631 163 15769782338448949977 +4409770 3 15248525522277054927 +474 4 18339640156516604393 +5104073 3 18410570725329757835 +602551 16 16081662170026076035 +74978 22 18341049739034687191 +77492 1 17775564234669764295 +7832392 63 18342172327722191734 +8272917 22 18270403785036350431 +84936 182 17771057486557404032 +9971528 1 18273211993715457804 +9981440 41 17264105750680535536 + +> +349.93 +8.65 +2.53 +0.98 +4.99 +1.36 +0.04 +0.65 +-0.59 +-2.67 +-0.06 +0.93 +-0.1 +0.01 + +> +733.544 + +> +195.4 + +> +2 +5 +10 + +$$$$ +440473 + -OEChem-09031415243D + + 24 24 0 1 0 0 0 0 0999 V2000 + -1.5052 -1.0118 -1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4253 -2.0168 0.7919 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9655 -1.6842 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8371 -0.0275 -0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0132 0.7419 0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7277 0.9375 0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3455 1.0386 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3802 0.6791 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6168 -0.4700 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7715 1.6892 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3342 -0.7888 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8723 -0.8014 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0366 1.5103 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6854 0.2039 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5560 0.4923 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4315 2.1026 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2340 1.2793 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0170 -1.1594 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2522 2.6211 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8154 1.9228 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8804 0.4205 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5964 2.2710 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4798 -1.9599 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3356 -2.0212 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 14 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 19 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 22 1 0 0 0 0 +M END +> +440473 + +> +0.6 + +> +1 +13 +8 +9 +15 +7 +3 +5 +10 +14 +11 +12 +4 +6 +2 + +> +21 +1 -0.65 +10 -0.05 +11 0.66 +12 0.09 +13 -0.14 +14 0.54 +18 0.15 +19 0.15 +2 -0.53 +20 0.36 +21 0.36 +22 0.15 +23 0.5 +24 0.45 +3 -0.57 +4 -0.57 +5 -0.57 +6 -0.99 +7 0.37 +8 0.33 +9 -0.05 + +> +3 + +> +9 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +1 6 donor +3 1 3 11 anion +6 5 9 10 12 13 14 rings + +> +14 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006B89900000001 + +> +23.6061 + +> +45.729 + +> +11031198 65 17822022994525844188 +12932764 1 18410290298282816697 +14128692 85 18343301504514955760 +14993402 34 18270963444939080989 +15279307 12 18411704266109902907 +15375462 189 18410579478430531825 +15775835 57 18334019380045242701 +16945 1 18261105288019202024 +18186145 218 18187080689301686564 +18619055 16 18264762182035922393 +19422 9 18340777047445230533 +19786989 88 16298968540038057942 +20279233 1 16128371566919996460 +20645476 183 18411702084493259615 +232386 152 17988634203485681990 +23402539 116 18409449181379199540 +23402655 69 18187647968366078773 +23552423 10 18337669836117203641 +23559900 14 17561082489197838552 +23598291 2 18265049146007230675 +2748010 2 16105312974504172760 +465052 167 17842847895882208831 +528886 8 18260829297678753344 +63268167 104 18261392213261880176 +7832392 63 18410292497469777809 +9939556 21 18409730655744188105 + +> +254.67 +5.58 +1.78 +1 +0.71 +0.24 +-0.13 +0.65 +-0.6 +-0.15 +0.08 +0.12 +0.14 +-0.84 + +> +522.782 + +> +145.5 + +> +2 +5 +10 + +$$$$ +439654 + -OEChem-09031415243D + + 45 48 0 1 0 0 0 0 0999 V2000 + 4.4784 -1.7349 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9970 0.2335 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0478 0.4600 -0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5074 2.4264 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2304 -1.4183 -0.1131 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3273 -0.1706 0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4065 1.0158 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5639 -2.5890 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8432 -0.0543 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6335 -1.5939 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9484 -2.4868 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6125 -1.1721 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9073 0.8593 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4938 -0.3983 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5086 1.1442 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0049 -1.0581 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8887 -0.5267 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7215 1.9635 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8962 1.2453 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6433 0.1471 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6914 0.5801 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1081 1.8234 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5105 0.6391 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7559 0.6651 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1239 -0.1572 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1749 1.9445 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0592 1.1356 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6444 -2.6712 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0915 -3.5101 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0344 -2.4671 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7028 -1.7871 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5661 -3.3135 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8708 -2.5904 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9501 2.0122 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5928 -1.9181 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2783 2.9390 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7271 2.6894 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4393 -1.6421 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4684 2.3099 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2479 -0.0934 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1283 1.6269 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6001 0.6938 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4150 -0.0331 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6286 1.6959 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8186 0.4880 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 38 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 39 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 2 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 37 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 +M END +> +439654 + +> +0.6 + +> +2 +5 +7 +6 +4 +3 +8 +1 + +> +30 +1 -0.53 +10 0.41 +11 0.14 +12 -0.14 +13 -0.14 +14 -0.14 +15 -0.15 +16 -0.15 +17 0.08 +18 -0.15 +19 0.08 +2 -0.36 +20 0.08 +21 0.08 +22 -0.15 +23 0.28 +24 0.28 +3 -0.36 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.45 +39 0.45 +4 -0.53 +5 -0.81 +6 0.41 +7 0.14 +8 0.27 +9 -0.14 + +> +2.8 + +> +9 +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +6 13 14 17 18 21 22 rings +6 5 6 7 10 13 14 rings +6 5 6 8 9 11 12 rings +6 9 12 15 16 19 20 rings + +> +24 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +26 + +> +0006B56600000002 + +> +87.2634 + +> +45.737 + +> +10411042 1 17687462369486662586 +10763959 59 17603586305117619757 +10906281 52 18041573541844779996 +11089746 13 18272366503385795972 +11315181 36 18410296942692175672 +11578080 2 17129851975135700834 +12107183 9 17906455420135582832 +12236239 1 18201438047844304323 +12788726 201 17845942831275513785 +12838862 33 18337653283097207421 +13177829 73 18411419518520853112 +13533116 47 17846499184686850742 +13583140 156 17385729110303198249 +14767858 380 18271793645749639615 +14790565 3 18410018706089125073 +15131766 46 16228318419979356940 +15142383 8 17095514081277335916 +15183329 4 18409733954400312988 +15196674 1 18410296912585063530 +15461852 350 17417528137761668692 +18608769 82 18339927142696479003 +18681886 176 18271800263255025320 +19489759 90 17989490731491456777 +20511986 3 18338784715390951430 +21033648 29 16805311215271750253 +21033650 10 17129896900256739848 +21150785 3 15482666909874022824 +21267235 1 18338245949955613091 +21298829 104 18338798918885495653 +21421861 104 17822844287680148330 +21859007 373 17896297178157139204 +23402539 116 18343299309659878861 +23558518 356 17608659645442307842 +23559900 14 18129938004696179048 +23569917 315 18410862057251962247 +25147074 1 18336809957705460394 +2838139 119 18261104188950816341 +300161 21 18412822504090293610 +3004659 81 18409733924778835318 +335352 9 18408888443286430630 +34797466 226 16917072187284716848 +34934 24 18409728487228899810 +350125 39 18410856555877819201 +3545911 37 18411140250846037712 +3680242 22 18260546680857927274 +4017518 198 17846505833871680950 +4073 2 18114749356092893034 +4214541 1 18410577322346360396 +474 4 18113623412423844329 +5104073 3 18408327670053338274 +559249 180 18408884070614428314 +59755656 215 18341620287418108782 +59755656 520 16877938378008286203 +6328613 192 18261683683376939052 +633830 44 17313946454016834890 +67856867 119 18267582588665744224 +9709674 26 18342187703615791510 +9981440 41 18410299116162256587 + +> +465.45 +14.59 +2.34 +0.82 +2.28 +0.67 +0.04 +-5.57 +0.98 +-0.55 +-0.04 +-0.33 +-0.19 +-0.65 + +> +1021.539 + +> +251.6 + +> +2 +5 +10 + +$$$$ +439501 + -OEChem-09031415243D + + 85 90 0 1 0 0 0 0 0999 V2000 + 4.1241 1.3941 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1811 0.6833 -1.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9439 -3.0452 0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6274 -1.9072 -1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3580 -1.2917 -3.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8043 0.0992 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5514 -0.0087 0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4406 0.5588 1.9515 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7036 2.2758 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2647 2.7720 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5626 1.1735 -1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1614 -1.0831 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9527 -0.7181 -0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9159 0.3969 -0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2674 0.4919 0.0313 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9980 -0.8667 0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4199 -0.7735 -1.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0677 0.6672 -1.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7227 -2.0642 -0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0215 -1.9390 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0707 -0.5776 1.2693 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2227 1.7698 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1649 0.9920 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0859 1.7267 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4742 -1.7720 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3896 0.4284 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6033 1.0795 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1288 -1.2498 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6189 -1.3684 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9725 -1.3523 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5549 0.0614 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.3822 -0.0300 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5235 -0.9134 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6920 1.2475 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6747 1.0750 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.0786 1.2703 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5941 1.6327 -0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.6181 0.5850 -0.6673 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.3516 -0.4840 1.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.3579 0.0031 0.5379 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.0407 -0.9391 2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6787 -0.4506 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1678 0.1389 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9441 -2.4530 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7575 -1.7476 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5240 -2.9163 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2955 -1.4904 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8828 2.4972 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0432 2.1567 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2559 0.6410 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1714 2.0865 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5588 2.7173 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1184 1.5635 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0615 -2.7804 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0372 1.2270 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0401 -0.1017 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1159 2.0441 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7742 1.2348 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3089 -2.2522 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5393 -0.5816 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1291 -2.3264 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8562 -1.5279 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3444 -0.6706 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1533 -1.4181 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7518 -2.0523 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7133 0.3220 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0952 1.1638 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8563 0.0659 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4336 -3.8849 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2116 -2.5724 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8734 -1.4629 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3210 -1.6126 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7675 -2.1570 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0990 2.1338 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1037 1.9178 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0152 1.9731 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1148 -0.2174 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7818 -1.3389 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0298 0.7638 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8763 3.0987 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6969 -1.7968 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2952 -1.2229 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6308 -0.1255 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2065 0.4848 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7498 -1.3420 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 67 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 68 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 69 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 70 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 73 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 33 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 36 2 0 0 0 0 + 10 37 1 0 0 0 0 + 10 80 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 84 1 0 0 0 0 + 12 40 1 0 0 0 0 + 12 85 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 32 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 29 61 1 0 0 0 0 + 29 62 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 64 1 0 0 0 0 + 30 65 1 0 0 0 0 + 31 66 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 34 2 0 0 0 0 + 33 71 1 0 0 0 0 + 33 72 1 0 0 0 0 + 34 36 1 0 0 0 0 + 34 74 1 0 0 0 0 + 35 37 1 0 0 0 0 + 35 75 1 0 0 0 0 + 37 38 1 0 0 0 0 + 37 76 1 0 0 0 0 + 38 40 1 0 0 0 0 + 38 77 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 41 1 0 0 0 0 + 39 78 1 0 0 0 0 + 40 79 1 0 0 0 0 + 41 81 1 0 0 0 0 + 41 82 1 0 0 0 0 + 41 83 1 0 0 0 0 +M END +> +439501 + +> +1 + +> +1 +17 +14 +12 +21 +18 +8 +11 +20 +9 +5 +19 +15 +6 +10 +13 +3 +16 +4 +7 +2 + +> +37 +1 -0.68 +10 -0.68 +11 -0.68 +12 -0.68 +15 0.28 +18 0.28 +19 0.28 +2 -0.68 +21 0.14 +25 0.28 +28 0.28 +3 -0.68 +31 0.28 +32 -0.28 +33 0.42 +34 -0.14 +35 0.56 +36 0.71 +37 0.28 +38 0.28 +39 0.28 +4 -0.68 +40 0.28 +5 -0.68 +6 -0.56 +67 0.4 +68 0.4 +69 0.4 +7 -0.43 +70 0.4 +73 0.4 +74 0.15 +8 -0.56 +80 0.4 +84 0.4 +85 0.4 +9 -0.57 + +> +7.8 + +> +25 +1 1 acceptor +1 1 donor +1 10 acceptor +1 10 donor +1 11 acceptor +1 11 donor +1 12 acceptor +1 12 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 8 acceptor +1 9 acceptor +5 15 16 21 23 26 rings +5 7 32 33 34 36 rings +6 13 14 15 16 19 20 rings +6 13 14 17 18 22 24 rings +6 17 18 25 27 30 31 rings +6 8 35 37 38 39 40 rings + +> +41 + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0006B4CD00000001 + +> +159.7962 + +> +127.32 + +> +10 15 18334012800440097432 +10165383 225 18413388744352699810 +10670039 82 14979955840037494537 +10930396 42 16588015857672101740 +12422481 6 18412263900854688549 +13811026 1 18113621183451784449 +13914758 101 13973967601789036392 +14251764 18 18259705609627242444 +14294032 229 16702021937865490665 +15131766 46 17975414930469568148 +15183329 4 16415473835831269977 +15297060 5 16989123166667139199 +15301273 46 18187646882155668434 +15461852 350 17917706933566537839 +1577012 14 15913050872121550723 +15840311 113 18040157332261283892 +15849732 13 18409448085334519852 +16994733 274 14476968848459342883 +18603816 31 15213304187836070467 +18608769 82 18407757040693083522 +19841028 212 16153696580226140728 +20105231 36 18260834770538272194 +21033648 29 18189060806911788301 +22224240 67 18259703398109579394 +24771293 8 18335423439404330813 +249057 3 16343697760094265512 +2838139 119 15770052830846319801 +335507 130 14117514364202909961 +4093350 32 17418098672622345846 +4098825 35 13183030591911376945 +4258327 124 17774445005021186208 +4353968 344 10375611286803536768 +4403749 210 18334851693969290909 +45266715 3 12319473090843460084 +463206 1 13118582760746407528 +5028188 123 18342461500150443004 +5219985 9 13623530168725190030 +59755656 520 17489579069756590470 +6009941 240 17167861946664688249 +6086070 43 16988553658414409234 +6691757 9 17846221094244765103 + +> +773.33 +23.54 +2.2 +2.04 +0.49 +0.12 +0.38 +-6.8 +-9.09 +0.14 +0.23 +-2.11 +0.45 +0.88 + +> +1672.904 + +> +417.3 + +> +2 +5 +10 + +$$$$ +439202 + -OEChem-09031415243D + + 24 23 0 1 0 0 0 0 0999 V2000 + -1.4798 -0.2060 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4742 -1.5636 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3094 -0.0262 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3868 1.7768 -0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6110 0.5679 0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9405 0.4673 0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7653 -1.3457 -0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9499 -0.2403 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2534 0.4758 0.4057 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3271 0.5422 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4489 -0.3638 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6987 -0.0844 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8898 -1.2074 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9628 -0.4988 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3015 0.6275 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3704 0.7772 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3323 1.4835 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3719 1.6621 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2858 2.1951 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2489 -2.1030 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0443 1.3950 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7883 -0.0335 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6545 -1.7832 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9236 -1.8742 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 +M END +> +439202 + +> +0.6 + +> +1 +81 +60 +19 +45 +80 +51 +9 +47 +70 +6 +72 +53 +4 +49 +12 +78 +38 +25 +64 +42 +69 +37 +79 +10 +68 +48 +28 +24 +61 +15 +65 +50 +75 +43 +7 +67 +33 +82 +74 +3 +39 +66 +5 +21 +30 +17 +27 +44 +23 +71 +31 +2 +20 +56 +46 +63 +36 +34 +22 +26 +76 +14 +29 +59 +40 +18 +16 +11 +8 +77 +73 +54 +32 +58 +55 +57 +13 +35 +62 +41 +52 + +> +18 +1 -0.22 +10 0.28 +11 0.66 +12 0.55 +18 0.36 +19 0.36 +2 -0.65 +20 0.5 +21 0.4 +22 0.4 +23 0.4 +24 0.4 +3 -0.57 +4 -0.99 +5 -0.51 +6 -0.85 +7 -0.85 +9 0.33 + +> +5 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 cation +1 4 donor +1 6 donor +1 7 donor +3 2 3 11 anion +4 5 6 7 12 cation + +> +12 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0006B3A200000001 + +> +18.3011 + +> +40.709 + +> +11062470 55 11314026872417409081 +11987891 38 18411982459694721547 +12932764 1 17168129165980012873 +14123238 8 10015860985819997729 +14251717 144 18261390005854782266 +14325111 11 18412543249432229505 +15242433 33 18408887330141067607 +15477762 27 18409449176772930662 +177051 138 17988924474523792302 +17834072 33 18342741866377017180 +18186145 218 17603860135226174361 +190213 19 17346881152195304563 +20645477 70 17313383375320377578 +21119208 17 18413671309675992937 +22485316 2 18342171176465000563 +23402539 116 17704065171802472861 +23402655 69 18334575715675292020 +42 15 16128660725751409798 +449060 50 10375865290473031369 +522135 26 18259704488878012120 +58051976 100 18411418436294739215 + +> +209.42 +9.78 +1.22 +0.7 +5.62 +0.01 +-0.01 +1.39 +-0.87 +-0.56 +-0.01 +-0.26 +0.05 +-0.56 + +> +396.056 + +> +129.1 + +> +2 +5 +10 + +$$$$ +353825 + -OEChem-09031415243D + + 34 37 0 0 0 0 0 0 0999 V2000 + -4.2754 0.1294 -1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2873 0.1610 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6257 -2.8944 -0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0401 0.8612 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2440 -0.2880 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4524 0.7263 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2037 -0.1717 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0317 -0.5590 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7122 -1.5446 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9894 -0.0801 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1677 -1.7610 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3547 0.0285 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7916 -0.1534 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5071 2.2235 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9326 0.0467 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3348 1.8234 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1770 -0.0427 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4177 -0.7365 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7178 1.6482 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2580 0.3707 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4976 0.2124 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0771 -2.4241 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5523 -0.0910 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1760 -0.2236 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9059 2.7407 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7567 2.7940 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5819 2.2637 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9727 2.8464 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6361 -0.0273 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8568 -1.7283 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3710 2.5159 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1482 -0.6210 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0014 1.1541 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3316 0.2377 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 10 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 18 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 23 1 0 0 0 0 + 12 15 2 0 0 0 0 + 13 17 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 31 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 32 1 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +353825 + +> +0.6 + +> +2 +1 + +> +29 +1 -0.36 +10 -0.15 +11 0.47 +12 0.08 +13 -0.15 +14 0.37 +15 0.08 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.36 +20 -0.15 +21 0.56 +22 0.15 +23 0.15 +24 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +34 0.15 +4 -0.57 +5 0.07 +6 0.1 +7 0.03 +8 0.09 +9 -0.14 + +> +1.6 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 cation +5 1 2 12 15 21 rings +6 4 5 6 8 9 11 rings +6 6 8 16 18 19 20 rings +6 7 10 12 13 15 17 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0005662100000002 + +> +73.3849 + +> +40.776 + +> +10411042 1 17906454329884802390 +10693767 8 18059577928459318894 +11471102 20 18410576193308012208 +11796584 16 14476696173696379772 +12107183 9 17480593650402404883 +12236239 1 17704075083874452243 +12670546 56 17704353264326735384 +12730499 353 18260833699914957515 +12788726 201 17131559345243176123 +13140716 1 18339079423541930514 +13631057 29 18056470893008491015 +13911987 19 18335996366793465452 +14386348 63 17822016401866985475 +14528608 73 18271805748060182900 +15375358 24 17967814954892465507 +15788980 27 16443066105573064698 +17138139 8 17486742403083440783 +17834072 33 17775565355466012725 +1813 80 17699299767674224558 +18681886 176 16486967436286209192 +19489759 90 16370723747114520313 +19862831 5 17704353290249201301 +200 152 18202563973447227809 +20279233 1 17894638045264636483 +20511986 3 17703496736231510529 +20612939 158 18412547604708357406 +20645477 56 17675925408934568355 +20645477 70 18409165476644912862 +21033648 29 18040985272025849693 +21033650 10 16054946202293073608 +21065201 7 16298392335652355811 +21267235 1 18342748394305222822 +21285901 2 18040709221465733733 +21641784 216 18188227407089821052 +221357 26 18336536145567350749 +22289505 5 18335692798082977924 +231179 274 17967811665369464408 +23175994 123 18187372042703515661 +23402539 116 16056881325546532225 +23402655 69 18341609304764661461 +23557571 272 16950564346163216751 +23559900 14 16878228554588984970 +2871803 45 18410295779246297980 +29717793 49 17561368352771451844 +335352 9 18410858781282704614 +33824 294 18408886226814546546 +3545911 37 18335423491085947227 +4072396 5 18261940900340840914 +42630746 31 18341895186652319262 +474 4 18341334495677550896 +5283173 99 17823127939414337813 +542803 24 17704076192023506865 +602551 16 16226339216938409730 +633830 44 18058192625000553500 +77492 1 17704075066705275627 +8272917 22 18341335500420472806 + +> +409.58 +11.43 +1.84 +1.11 +4.28 +0.4 +0.13 +-1.88 +-2.05 +-2.68 +-0.02 +1.64 +-0.02 +0.16 + +> +924.273 + +> +215.8 + +> +2 +5 +10 + +$$$$ +275196 + -OEChem-09031415243D + + 53 57 0 1 0 0 0 0 0999 V2000 + -0.2416 1.0905 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6508 1.6766 -0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3639 2.2277 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9068 0.5614 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4068 1.9303 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6598 2.8908 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8744 -0.4304 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2816 -2.4085 -0.5024 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5568 -0.9597 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3392 -0.3583 0.7087 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0145 -0.6077 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9669 -3.1813 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9245 -1.5844 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4878 -3.0152 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7859 -0.5862 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4558 0.7098 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5688 -2.9168 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4314 0.6260 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2642 -1.2428 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7765 1.0099 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6558 0.0604 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4523 1.6969 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5024 -1.7689 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7952 0.7277 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8838 -1.7004 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5258 -0.4596 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7143 1.9362 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0600 2.2825 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4207 2.2643 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3298 -0.4708 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2742 -0.4883 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0403 -0.6619 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7122 -4.2450 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5806 -2.8791 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9201 -3.6113 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8891 -3.4058 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0682 -2.4170 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3346 -3.9853 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6118 -2.7742 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9749 -1.9837 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0376 -2.7365 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4633 -2.6197 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9685 2.5813 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3924 2.1635 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6277 1.5905 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6438 3.1848 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1583 2.5785 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3938 3.3471 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2550 1.7769 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4056 2.0017 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4223 -0.4272 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0188 -1.4032 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9486 0.3878 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 26 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 2 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 2 0 0 0 0 + 23 25 2 0 0 0 0 + 23 41 1 0 0 0 0 + 24 26 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 42 1 0 0 0 0 + 27 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 28 45 1 0 0 0 0 + 28 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 29 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 29 50 1 0 0 0 0 + 30 51 1 0 0 0 0 + 30 52 1 0 0 0 0 + 30 53 1 0 0 0 0 +M END +> +275196 + +> +0.8 + +> +1 +4 +3 +2 + +> +33 +1 -0.43 +10 0.42 +11 -0.14 +12 0.27 +13 -0.14 +14 0.14 +15 -0.14 +16 0.08 +17 0.27 +18 0.09 +19 -0.15 +2 -0.36 +20 0.08 +21 0.08 +22 0.63 +23 -0.15 +24 0.08 +25 -0.15 +26 0.08 +27 0.56 +28 0.28 +29 0.28 +3 -0.36 +30 0.28 +4 -0.36 +40 0.15 +41 0.15 +42 0.15 +5 -0.36 +6 -0.57 +7 -0.36 +8 -0.81 +9 0.41 + +> +5.8 + +> +12 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 cation +5 1 10 15 18 22 rings +5 3 4 20 21 27 rings +6 11 13 16 19 20 21 rings +6 15 18 23 24 25 26 rings +6 8 9 11 12 13 14 rings + +> +30 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000432FC00000001 + +> +122.9713 + +> +61.175 + +> +10090160 65 18335136505423817091 +10411042 1 17617095811821781674 +10595046 47 18413103949223720859 +10675989 125 17832984949957574521 +10906281 52 18340502109725307627 +1100329 8 18122063367200947144 +11488393 25 17201942352601691638 +11513181 2 18059576823887748359 +11578080 2 16445300180447655486 +12107183 9 17761492487077716288 +12236239 1 18201436956490068554 +12422481 6 18188481381332191104 +12633257 1 16660643011723192346 +12788726 201 17274266007252764729 +12838862 33 18266158686980047136 +13140716 1 18410019865904134833 +13224815 77 18202290173376718963 +13782708 43 14189585125845742036 +14787075 74 18201998863009082242 +14790565 3 18339646758108581440 +14840074 17 18060415837686113767 +15131766 46 16155971672059234068 +15196674 1 18411139112684985715 +17349148 13 18408322155499958721 +17492 89 18337674101031018955 +17980427 23 18260553346040639133 +18681886 176 18411416254572717640 +20028762 73 18271802389808000334 +20197701 30 18413106190943682102 +20511986 3 18340192030102933461 +20715895 44 18192429671932587253 +20739085 24 18113054927091008990 +21033648 144 18334008380829176757 +21033648 29 18201147845673760880 +21304253 335 18336272262169672076 +21859007 373 17170669970429036245 +22149856 69 18128841706669194563 +22393880 68 18268440035756817900 +23559900 14 18127132961444761559 +23569917 315 18412547626136994326 +34934 24 18341330020374447443 +350125 39 18410293571807155202 +4098825 35 18189600693492432061 +4280585 95 17408537138744754310 +4340502 62 17458061585931627602 +474 4 18113903783572958410 +5104073 3 18262244326489375939 +513532 50 18130798828512703726 +59755656 215 18412269415556104454 +67856867 119 18337667508144884682 +9709674 26 18268155258119710787 +9981440 41 18334581264910527011 + +> +571.32 +12.68 +3.44 +1.13 +6.02 +0.83 +-0.6 +-5.17 +0.39 +-1.19 +-0.3 +0.13 +0 +-1.17 + +> +1274.379 + +> +305.9 + +> +2 +5 +10 + +$$$$ +253602 + -OEChem-09031415243D + + 38 39 0 1 0 0 0 0 0999 V2000 + -1.7335 -0.8982 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8712 0.6748 2.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3519 -2.4793 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7312 -0.3094 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5916 1.9213 -0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3046 1.4544 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6500 0.0927 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0262 0.3232 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6080 1.5091 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2245 1.4260 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0983 0.9632 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9889 1.8956 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4070 -0.3895 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0973 -2.1481 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2140 1.4662 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6319 -0.8190 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5355 0.1090 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1441 -3.0813 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9961 -1.7109 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0070 2.1435 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9036 -0.2074 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7173 -0.5206 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5212 1.2220 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8543 2.3493 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7734 1.4313 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1021 2.4299 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5115 0.7900 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2958 1.4566 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7471 2.9546 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7302 -1.1240 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9134 2.1936 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8200 -1.8863 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1546 -3.1487 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8820 -2.7283 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4392 -4.0777 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2851 -2.2719 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9883 -1.8645 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0383 -2.0841 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 17 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 30 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 +M END +> +253602 + +> +0.8 + +> +1 +4 +10 +14 +6 +13 +12 +9 +8 +11 +2 +5 +7 +3 + +> +25 +1 -0.43 +10 0.14 +11 -0.14 +12 -0.15 +13 -0.15 +14 0.66 +15 -0.15 +16 -0.15 +17 0.08 +18 0.06 +19 0.28 +2 -0.68 +25 0.36 +28 0.4 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +4 -0.36 +5 -0.9 +6 0.27 +7 0.28 +8 0.28 +9 0.27 + +> +6 + +> +8 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +5 5 6 7 8 9 rings +6 11 12 13 15 16 17 rings + +> +19 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0003DEA200000001 + +> +52.4012 + +> +40.596 + +> +10366900 7 17489581243295170896 +11132069 177 18410568466730399036 +11552529 35 17988636458565532758 +12251169 10 18411700963422399156 +12346177 29 18410001152478333998 +12382932 28 18343028804024607500 +12422481 6 18124909878631607723 +12500047 106 18340480084579411404 +12553582 1 17762912351916440255 +12633257 1 18272095972006724912 +13004483 165 17913194632156720847 +13140716 1 18410576210176774992 +13764800 53 16916244254833653969 +14100547 121 18272646865892598478 +14787075 74 16906653451012214160 +14965852 173 18408881858589914572 +15099037 8 18265327494173792934 +15375462 189 18040993995610258570 +15537594 2 18187652345671125970 +16945 1 18341062825721046925 +17804303 29 18335425625669038164 +1813 80 17023189276017912078 +19141452 34 18410569557303926142 +19433438 48 18411415129064432658 +20281475 54 18260546740934494172 +20300324 65 8934991586219564362 +20361792 2 16588023545436611284 +20442098 301 18410295851917837692 +20681651 13 18200315544987918800 +21501502 16 18337955713572620932 +21731228 192 18198075698431877081 +23388829 49 17763749084549316325 +23402539 116 18271231734683003237 +23419403 2 17127870677237552305 +23503953 91 18342171164039171272 +23559900 14 18340473577973152144 +23728640 28 18408600336384563379 +257057 1 17909823581087388263 +2748010 2 17903369108292400677 +5104073 3 18412255165028326320 +532947 4 17908983206042599031 +5924683 9 18271512195646316654 +69090 78 18409727344540687389 +6992083 37 18408893940243500877 +7097593 13 18410293644478896212 +9709674 26 18343584040295873974 + +> +362.55 +8 +2.82 +1.3 +7.87 +1.88 +-0.33 +1.55 +-2.9 +-1.83 +0.69 +-0.92 +0.08 +-0.84 + +> +757.217 + +> +206.3 + +> +2 +5 +10 + +$$$$ +247839 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + 0.4289 2.0972 1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6637 0.0160 0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8815 0.5659 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4879 -0.9735 -0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4338 0.1934 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1134 -0.8637 0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5707 0.4570 -0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0471 0.6166 0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7835 1.4908 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3547 1.7030 0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6797 -0.2536 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3482 -2.2088 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7578 -2.0758 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7474 -1.7794 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1650 -1.9722 0.5666 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8439 -0.6759 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7711 0.2993 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6909 1.8301 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1162 0.8688 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9474 0.4414 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2030 1.8806 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0677 -0.6644 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9260 -3.2744 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7930 0.5974 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3029 1.6842 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3006 -0.9533 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2357 -0.8518 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6737 0.3475 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7293 1.4665 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4079 2.3504 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0789 2.5488 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5227 -0.0873 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9908 -3.0808 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3692 -2.4775 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2770 -2.9888 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8239 -2.1785 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5024 -2.0930 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9948 -2.2795 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0654 -1.9240 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3665 -0.5472 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3469 1.2090 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8838 0.3319 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4379 1.7881 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2799 2.7740 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4529 0.2047 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8500 1.8988 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1300 0.7098 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5862 2.7090 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5287 2.0337 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6218 -1.5698 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0719 -3.4256 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3717 -4.1385 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9057 -3.2794 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9684 2.9047 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3360 1.4609 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5769 2.4735 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2923 2.0331 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 54 1 0 0 0 0 + 2 20 2 0 0 0 0 + 3 24 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 22 2 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 25 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 25 57 1 0 0 0 0 +M END +> +247839 + +> +0.6 + +> +1 +2 + +> +15 +1 -0.68 +10 0.28 +11 0.06 +15 0.14 +16 -0.28 +2 -0.57 +20 0.45 +21 0.06 +22 -0.14 +24 0.49 +25 0.06 +3 -0.57 +50 0.15 +54 0.4 +8 0.14 + +> +2.8 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +5 4 5 11 12 14 rings +6 4 5 6 7 9 10 rings +6 6 7 8 13 15 16 rings +6 8 16 18 21 22 24 rings + +> +25 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +15 + +> +0003C81F00000001 + +> +84.7308 + +> +40.691 + +> +10366900 7 17704071793708042162 +10498660 4 18410018745144341726 +10616163 171 18338521940222306542 +10906281 52 18129679525311714477 +11112241 14 16628250359660479624 +11315181 36 17989209257026416592 +11961588 58 18040146323494946461 +12011746 2 18343581841272403732 +12236239 1 17531243976533551890 +12403814 3 17603303739076407445 +12788726 201 17916588618118753273 +13140716 1 18196098965451144515 +13224815 77 18342182150444136426 +14790565 3 18051422760178872865 +14931854 50 18341609279221834949 +15099037 51 18408601453170849965 +15196674 1 18410577245068792550 +15375358 24 18409733945720688022 +15420108 30 16040004581847084194 +15788980 27 16660647362551436908 +1601671 61 18408885144356051068 +16945 1 18336274491252209393 +17349148 13 18201999898185949081 +18608769 82 18335424625432424571 +19862831 5 18410576154342200107 +200 152 17704068482704955589 +20511986 3 18041827502585752790 +20715895 44 18189049798362392181 +20775438 99 16980071034345587815 +21029758 11 18272931609396871833 +21033648 29 17632566180319350922 +21267235 1 18411149046965790946 +21279426 13 18267866069259735599 +21285901 2 18188204282784659637 +21421861 104 17605261896914805906 +221357 26 18271517620817642221 +22182313 1 18199490851006078518 +22393880 68 18338803432821504516 +23227448 37 18334580173856399541 +23402539 116 18412820300360575502 +23557571 272 18270124637847576543 +23559900 14 18269831067973922168 +296302 2 17822013103094731700 +3004659 81 18335138631981274262 +335352 9 18408884035779572919 +34797466 226 17775015630218517276 +34934 24 18407757032377715366 +350125 39 18337964509839547523 +3545911 37 18411421717243519231 +4340502 62 16153714193243611465 +484989 97 18265891553231726671 +5104073 3 18410860936728787026 +5283173 99 18336543798682068292 +633830 44 16588313825586596436 +9709674 26 18341045328483023743 + +> +496.88 +10.88 +2.67 +1.15 +3.01 +1.34 +-0.37 +-2.44 +3.47 +-1.17 +-0.03 +-0.07 +-0.38 +0.16 + +> +1061.878 + +> +272.8 + +> +2 +5 +10 + +$$$$ +244898 + -OEChem-09031415243D + + 54 57 0 1 0 0 0 0 0999 V2000 + 2.8078 -3.1586 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2093 -1.2794 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0656 -2.0155 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5359 -1.1922 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9540 1.4065 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1385 3.5113 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7694 1.9412 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0711 -1.0491 1.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7178 -1.7371 0.9135 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3769 0.2587 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1969 -0.3357 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8449 1.7306 0.9374 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0373 -1.5582 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1391 0.1794 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0014 -2.5827 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6716 2.7114 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2407 2.5410 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2698 -2.5037 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3381 1.5075 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2108 -0.7240 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6422 1.8889 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4925 -0.3162 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7087 0.9901 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8418 2.8177 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8857 -3.9964 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6606 2.8263 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2394 -2.2674 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6208 -0.8512 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3130 1.2568 -2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4370 -1.1779 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3210 -2.2977 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3872 1.8950 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2458 -3.2052 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0795 3.7307 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0783 2.6306 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3346 2.3207 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7067 3.5198 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6101 1.4388 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8334 2.9047 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6392 -4.5886 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0852 -4.6926 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7977 -3.4160 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4056 3.6252 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1705 1.8654 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0147 2.9995 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8304 -3.2560 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3056 -2.2745 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7296 -1.5204 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4194 -0.3740 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3074 -0.2051 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0178 -1.7782 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2746 0.2038 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3370 1.6185 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6498 1.8511 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 20 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 24 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 2 0 0 0 0 + 15 18 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 28 50 1 0 0 0 0 + 28 51 1 0 0 0 0 + 29 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 29 54 1 0 0 0 0 +M END +> +244898 + +> +0.8 + +> +1 +3 +2 +6 +5 +4 + +> +31 +1 -0.36 +10 -0.3 +11 -0.18 +12 0.47 +13 0.5 +14 0.04 +15 -0.27 +17 0.14 +18 0.09 +19 -0.14 +2 -0.57 +20 0.08 +21 -0.15 +22 0.08 +23 0.08 +24 0.57 +25 0.28 +26 0.06 +27 0.28 +28 0.28 +29 0.28 +3 -0.36 +33 0.15 +38 0.37 +39 0.15 +4 -0.36 +5 -0.36 +6 -0.57 +7 -0.73 +8 0.19 +9 0.25 + +> +6.6 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +6 14 19 20 21 22 23 rings +7 10 11 12 14 16 17 19 rings +7 8 9 10 11 13 15 18 rings + +> +29 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +20 + +> +0003BCA200000001 + +> +109.2361 + +> +50.77 + +> +10190108 129 17621051184269126927 +10369192 42 18044096980221825652 +1100329 8 17908992006489026561 +11488393 25 18338532893037550234 +11578080 2 16734360790687897967 +12422481 6 18191002669243553848 +12553582 1 17978510836883788139 +12788726 201 17327750496297746474 +13140716 1 18335138687119173232 +13383661 66 16624330716445293799 +13402501 40 18408318886834544298 +13540713 4 18260830393596754281 +140371 6 18269556040296400322 +14508225 48 18053672365448593974 +14790565 3 17976546335917699161 +19591789 44 17834117824437365512 +20028762 73 17623574554922428223 +20600515 1 17761468332614290192 +20642791 13 17911504407890695168 +20691752 17 16877939421537671449 +20775438 99 18197468862513929007 +22182313 1 18188787148438206435 +23559900 14 18338508630113219067 +23566358 2 18334572469223237677 +2748010 2 18336263543327844146 +3298306 158 18266459987209272020 +3380486 145 18046365281784691131 +4280585 95 18049721820217434814 +4394409 98 14018764574116466406 +46194498 28 18411421713360404999 +5104073 3 18259697900746866753 +59755656 215 18334010610281466164 +633830 44 18264192640067357293 +6669772 16 18130231588019062612 +81228 2 17765436444245728906 +9709674 26 18410575059183997259 +9862522 239 17978497960687671464 + +> +556.61 +10.02 +4.61 +1.49 +7.41 +0.24 +-0.28 +-1.73 +-3.67 +-6.74 +-0.99 +0.35 +0.47 +2.7 + +> +1204.507 + +> +305.2 + +> +2 +5 +10 + +$$$$ +236702 + -OEChem-09031415243D + + 62 65 0 1 0 0 0 0 0999 V2000 + 1.9912 0.2137 1.2545 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2940 -0.4514 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9170 1.9187 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2151 -0.4744 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2884 1.6439 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8073 0.7139 1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5126 0.2400 1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0550 -0.1421 -0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0513 -1.2462 -0.0585 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3550 -1.0339 -0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9222 0.3334 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3328 -0.7029 0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7918 -2.5444 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5155 1.1925 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2820 -2.2283 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9260 1.5074 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4079 0.5768 -0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2785 -2.2025 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2817 -0.0417 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7157 -1.9812 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2274 -0.6555 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6043 -0.0540 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8419 -3.1379 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5548 0.7698 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9657 1.8398 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3132 -0.6054 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0822 1.1357 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0455 1.8961 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8046 0.6726 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4450 1.1081 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6382 1.7396 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0639 -1.2330 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2963 -1.0182 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6677 -2.8161 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4131 -3.3795 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4809 1.1805 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1766 2.0134 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8408 -2.4542 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2439 2.3694 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9114 -3.1357 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2609 -2.3431 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7760 -0.9251 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9100 0.8235 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3543 0.0720 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7729 -2.0108 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3338 -2.8123 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2698 -3.0535 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8853 -2.8859 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8068 -4.1852 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9797 0.0381 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2434 1.7652 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6032 0.6660 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1466 0.4887 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4614 2.7788 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4067 2.7565 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8631 -1.4999 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3419 1.9358 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2174 0.8819 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3947 2.8355 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6161 1.5497 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6446 2.8135 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5514 1.3012 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 53 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 55 1 0 0 0 0 + 4 22 2 0 0 0 0 + 5 27 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 29 2 0 0 0 0 + 7 30 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 54 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 59 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 60 1 0 0 0 0 + 31 61 1 0 0 0 0 + 31 62 1 0 0 0 0 +M END +> +236702 + +> +0.8 + +> +2 +5 +4 +6 +9 +1 +10 +3 +7 +8 + +> +26 +1 -0.34 +11 0.34 +12 0.34 +16 0.28 +17 0.28 +2 -0.68 +20 0.14 +21 -0.28 +22 0.45 +25 -0.29 +26 -0.14 +27 0.34 +28 -0.14 +29 0.54 +3 -0.68 +30 0.66 +31 0.06 +4 -0.57 +5 -0.43 +53 0.4 +54 0.15 +55 0.4 +56 0.15 +59 0.15 +6 -0.57 +7 -0.57 + +> +5.4 + +> +11 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 6 acceptor +1 7 acceptor +5 8 9 12 13 15 rings +6 10 11 17 18 20 21 rings +6 17 21 25 26 28 29 rings +6 8 9 10 11 14 16 rings + +> +31 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00039C9E00000002 + +> +104.8691 + +> +55.922 + +> +10 15 18187367653141346873 +10366900 7 11743840278609381862 +10906281 52 18271255979240106309 +11578080 2 17345175882669826459 +11961588 58 13758066433654802660 +11963148 33 8142082035508918041 +12035758 1 18113622270437180237 +12236239 1 17704348858001337623 +12422481 6 18335133198836731538 +12616971 3 17168143481132455846 +12633257 1 17749389299297064484 +12788726 201 17703519779084586153 +13140716 1 18263363762122452964 +13224815 77 18338520854249513438 +13533116 47 18201164230530947846 +13540713 5 17752212939614838767 +13583140 156 17774720986454988210 +13673619 4 12251901490459076839 +13782708 43 13767923537743614409 +14790565 3 18267874895639522713 +15131766 46 15982822719826724008 +15142383 8 17458339715133881173 +15183329 4 18343304751916478565 +15238133 3 18334300876554987668 +15788980 27 16878215450669612350 +15840311 113 18129107719547555757 +16994733 274 16271654386888221291 +17980427 23 18341326803011459197 +1813 80 16877665673148786382 +19141452 34 18334012821593349310 +20157964 124 18131634443810828591 +20511986 3 17988066842384680407 +20715895 44 18412826867360419504 +21033648 29 17988068011016699178 +21150785 3 15482664689518537361 +21403212 168 18186794756565543513 +21421861 104 18041264479982339714 +21792934 111 18263074423160746193 +21859007 373 17751064826301158885 +22122407 14 17131555041142724352 +22149856 69 18196397891496962841 +22182313 1 18042396933386472108 +22224240 67 18335421245482618291 +23559900 14 18341901788317714326 +2838139 119 18272364240391880613 +335352 9 18411705353063657382 +34797466 226 16558753394906745485 +34934 24 18343861130274505310 +350125 39 18410012135780692356 +3633792 109 18129382605606370329 +3680242 22 18260543390686319962 +404807 78 14116931648536018309 +4073 2 18335703888031550938 +4093350 32 17275107193840429654 +4340502 62 18412266112098181183 +465052 167 11818996270813383704 +5104073 3 18115023146914071328 +57527293 21 17749944570608479454 + +> +595.48 +15.3 +2.56 +1.44 +11.94 +1.37 +-0.25 +-8.58 +5.64 +0.77 +0.13 +-0.8 +-0.23 +0.59 + +> +1286.751 + +> +327.2 + +> +2 +5 +10 + +$$$$ +224246 + -OEChem-09031415243D + + 59 62 0 1 0 0 0 0 0999 V2000 + 1.7905 -0.3098 -1.2454 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3929 0.8631 -1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4127 -1.3592 1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5412 1.8150 0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4818 -0.7121 -0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5057 -1.5195 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2084 -3.0031 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2115 0.7099 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0617 1.5972 -0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2931 1.3000 0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6807 -0.1945 0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3954 1.3209 -0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8445 -0.7528 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6310 3.0101 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5310 -1.1746 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1108 -0.5478 0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1246 2.8428 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3720 2.2597 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4737 0.8881 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7576 1.9311 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0960 0.4865 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7547 0.9553 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2078 -0.5020 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5055 -1.9595 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1803 0.1689 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0953 -0.5199 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5828 -2.2818 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5053 -1.2348 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9156 -2.0135 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3996 -2.0636 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0677 1.3985 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2216 1.4740 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8196 -0.9060 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6017 -1.4330 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1406 3.7013 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5166 3.4160 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7433 -2.1605 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7145 3.3804 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3331 3.3043 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1254 3.2922 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3938 2.2223 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0772 0.0649 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5690 0.9490 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0226 1.8109 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7990 2.1323 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4882 2.6051 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7312 -1.3671 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2557 -0.5204 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7584 0.3990 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8755 -2.7770 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0421 1.3860 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6779 -0.5455 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8508 0.9283 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7933 -0.9390 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5717 -1.0277 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8102 -3.3129 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6572 -1.6079 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9028 -1.5456 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7298 -3.1063 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 51 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 52 1 0 0 0 0 + 4 22 2 0 0 0 0 + 5 26 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 28 2 0 0 0 0 + 7 29 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 26 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 27 2 0 0 0 0 + 24 50 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 56 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 57 1 0 0 0 0 + 30 58 1 0 0 0 0 + 30 59 1 0 0 0 0 +M END +> +224246 + +> +0.8 + +> +1 +9 +6 +2 +12 +5 +3 +8 +10 +4 +7 +11 + +> +26 +1 -0.34 +11 0.34 +12 0.34 +15 0.28 +16 0.28 +2 -0.68 +20 0.14 +21 -0.28 +22 0.45 +24 -0.29 +25 -0.14 +26 0.34 +27 -0.14 +28 0.54 +29 0.66 +3 -0.68 +30 0.06 +4 -0.57 +5 -0.43 +50 0.15 +51 0.4 +52 0.4 +53 0.15 +56 0.15 +6 -0.57 +7 -0.57 + +> +5.4 + +> +11 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 6 acceptor +1 7 acceptor +5 8 9 12 14 17 rings +6 10 11 16 18 20 21 rings +6 16 21 24 25 27 28 rings +6 8 9 10 11 13 15 rings + +> +30 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00036BF600000001 + +> +97.6628 + +> +55.922 + +> +10076449 9 17988652895932596566 +10366900 7 17603589620805705824 +11578080 2 12541269947140023487 +117089 54 18127981797607513742 +11961588 58 16878235237900358532 +11963148 33 18411976927872699798 +12166972 35 18343025509805972576 +12236239 1 17989209230803205081 +12403259 226 18338230475457828200 +12422481 6 17489870462082183551 +12623949 98 17988653986005302158 +13224815 77 18188205399476389720 +13533116 47 18130227171906497672 +13690498 29 18187645787192248509 +13782708 43 17632855321897451087 +14117953 113 18342453752024770479 +14251764 30 18273215300603074447 +14347332 77 18336824187079369698 +14787075 74 18113899385537003369 +14931854 50 17967243209585130275 +14955137 171 17988924496252258769 +15082195 135 17897175825887507876 +15196674 1 18410572872924122809 +15927050 60 17404300089119065925 +17349148 13 17775003458022334460 +17492 89 18338792308603467630 +17909252 39 18342177760987878418 +18335252 98 18271527597651870794 +18608769 82 18411979195909563962 +20028762 73 18413666928683627559 +20775438 99 17978775032943829231 +21267235 1 18411425029217140423 +221357 26 18409166619037271486 +22149856 69 18342468075291738049 +22393880 68 18187636964733498541 +22950370 63 18412266107924780017 +23522609 53 18122942821537218472 +23559900 14 18411696548249019608 +3004659 81 18187642531359228223 +46194498 28 18273501157073954140 +465052 167 18060142037673295950 +5104073 3 18201995508444718609 +57527295 17 18116158766743387370 +59755656 215 18260547835524115075 +7495541 125 17703784829926664026 +7970288 3 18339075978271874606 + +> +574.9 +14.17 +3.06 +1.3 +10.98 +0.43 +-0.4 +-11.69 +3.87 +1.87 +0.36 +-0.95 +-0.18 +0.42 + +> +1244.513 + +> +315 + +> +2 +5 +10 + +$$$$ +223997 + -OEChem-09031415243D + + 46 49 0 1 0 0 0 0 0999 V2000 + -0.1311 2.7033 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9610 0.8696 0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5750 -0.3301 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6209 -0.8757 -0.3683 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0094 -0.8549 0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2076 0.3241 0.1897 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7758 0.4384 -0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6739 0.3774 -0.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1074 -2.1946 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0489 1.6046 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0023 -1.9713 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6079 1.6389 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3203 -1.0122 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4974 -2.1928 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1196 0.0652 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3098 -1.4405 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4948 1.4115 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0103 0.7049 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7007 0.7680 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9991 1.2948 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5614 -1.2261 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4596 -0.1027 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7333 -0.7773 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8536 -0.8902 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3018 0.1650 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4596 -3.0357 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1836 -2.3644 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0327 1.5218 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5380 2.5550 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7193 -2.9244 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1046 -2.1369 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4124 -2.1644 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9904 -3.1420 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4177 -1.7525 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1775 -1.7441 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2777 1.2783 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2034 2.4374 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5301 -0.1216 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6416 1.5921 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0790 0.8863 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0391 0.1400 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3960 1.8067 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7069 0.6660 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5027 1.9877 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3003 1.5450 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9764 -2.2247 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 2 0 0 0 0 + 2 15 2 0 0 0 0 + 3 22 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 21 2 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 46 1 0 0 0 0 +M END +> +223997 + +> +0.6 + +> +1 + +> +16 +1 -0.57 +10 0.06 +12 0.45 +13 -0.28 +14 0.14 +15 0.45 +16 0.06 +2 -0.57 +20 0.06 +21 -0.14 +22 0.49 +3 -0.57 +46 0.15 +6 0.06 +7 0.06 +8 0.14 + +> +1.4 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +5 5 7 11 15 16 rings +6 4 5 6 7 10 12 rings +6 4 6 8 9 13 14 rings +6 8 13 17 20 21 22 rings + +> +22 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +30 + +> +00036AFD00000001 + +> +61.281 + +> +35.623 + +> +10062212 137 18337107960074541315 +10759866 29 17824836769783819796 +10967382 1 18412266116393265430 +11132069 177 18410018727901337763 +12011746 2 18412543189751002534 +12236239 1 17967535688135632324 +12403259 226 18339357466554921624 +12403259 415 18410005538083496404 +12403260 363 18268985573765394079 +12403814 3 17894915144291904941 +12553582 1 18339099145673018365 +12633257 1 18272364283119663592 +12839892 36 18340757170569258562 +13140716 1 18339923834832630504 +13214271 11 18272087201952453671 +13224815 77 18411985770977025494 +13583140 156 17313366920936337766 +13675066 3 18186240645085001201 +14178342 30 18340216206326338193 +14223421 5 18268994180943041902 +14341114 176 18412547579044276114 +14787075 74 18264205979513169946 +14790565 3 18122636216949335212 +15163728 17 14475578997326694091 +15196674 1 18411983589133697594 +15536298 74 18201164260553449342 +15788980 27 17240198837439648805 +16945 1 18194684769726930246 +17349148 13 18186802491353179142 +1813 80 17385725777461330438 +200 152 18201991153975530071 +20028762 73 17986674981383034639 +20715895 44 18043521708392262765 +20775438 99 11967661418679044569 +21267235 1 18410302427375949098 +21421861 104 18116151060881267538 +22182313 1 18265334997444723207 +23184049 59 18411418436030754502 +2334 1 18338803415320096119 +23402539 116 18343293790616490231 +23463225 33 18408606976034523374 +23557571 272 18130518520907650150 +23558518 356 18118976792805805448 +23559900 14 18269552750488938966 +26918003 58 18409164407123871945 +2748010 2 18411426106795125975 +296302 2 15841833352000874087 +335352 9 18412264995422508831 +34934 24 18340201900096113179 +350125 39 18412545431803565424 +5104073 3 18410855507467755066 +59755656 215 18338520716378017542 +633830 44 17989492939294596708 +7364860 26 18129388103006487534 +9709674 26 18270681939681276182 + +> +435.14 +9.04 +2.3 +1.07 +1.66 +0.14 +0.41 +0.48 +-2.95 +-0.26 +0.1 +0.01 +-0.19 +0.09 + +> +946.091 + +> +236 + +> +2 +5 +10 + +$$$$ +223368 + -OEChem-09031415243D + + 40 43 0 1 0 0 0 0 0999 V2000 + 4.8816 1.2914 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8518 0.0585 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5945 0.4969 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0285 -0.5764 -0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9011 1.8251 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2435 0.5083 -0.5852 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5599 -0.7643 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0479 -1.7127 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3699 1.7032 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0589 0.3974 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3889 -0.9698 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5026 0.1545 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7373 0.3678 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0044 -1.9082 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4528 -2.0644 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2949 -0.8410 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5955 1.4517 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6804 -0.9297 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9699 1.3507 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5121 0.1610 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0977 -0.2051 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1414 2.1478 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2712 2.6182 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1429 0.7275 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9352 -2.4320 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9770 -2.2671 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1120 1.6167 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0734 2.6474 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7046 -0.8488 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1639 -1.4665 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0868 -0.7345 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9071 0.9766 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4743 -0.0207 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6222 -2.7855 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5631 -2.3539 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8356 -2.8865 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1992 2.3887 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1056 -1.8655 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6103 2.2044 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0523 -0.8363 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 20 1 0 0 0 0 + 2 40 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 39 1 0 0 0 0 +M END +> +223368 + +> +0.6 + +> +1 + +> +21 +1 -0.57 +10 0.45 +11 0.06 +13 -0.14 +14 -0.29 +15 0.28 +16 -0.14 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 0.08 +3 0.06 +34 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.14 +40 0.45 +6 0.28 +7 -0.28 + +> +1 + +> +6 +1 1 acceptor +1 2 donor +5 3 4 8 10 11 rings +6 13 16 17 18 19 20 rings +6 3 4 5 6 7 9 rings +6 6 7 13 14 15 16 rings + +> +20 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +0003688800000001 + +> +52.0664 + +> +30.552 + +> +10608611 8 18411697720568999356 +10967382 1 18410292497310963718 +11132069 177 18409726274592456247 +11471102 20 18343864411734793630 +11578080 2 16771812505950900627 +12011746 2 18411141324619555998 +12236239 1 16732703839449520551 +12251169 10 18260827133046845501 +12403259 226 18410289225031570589 +12403259 415 18335419028657397821 +12592029 89 18260829263551240859 +128620 24 12685090392995260049 +13134695 92 17274819138915831576 +13140716 1 18192427687087510313 +13675066 3 18343299292543306433 +14115302 16 18187376440733663678 +14341114 176 18412553102187511305 +14866123 147 17118896046002632610 +15196674 1 18410575063230453559 +15219456 202 18413389834731015414 +15375358 24 18412824703034291486 +15536298 74 18343019973587560791 +15848702 151 17488471779916985879 +1601671 61 18411138056598154732 +16945 1 18335969943700797470 +17804303 29 18335424590534206597 +1813 80 17095245812781754884 +18186145 218 18271524213101616535 +19141452 34 18343303699686511815 +192875 21 13830135017934026714 +19591789 44 18265332798469368679 +200 152 17775282772936248991 +20510252 161 18411981325913084825 +20645477 70 17988647350618361718 +21033648 29 18272077284751940649 +21249577 43 18410293601291612551 +21267235 1 18340215094135510846 +21279426 13 18195247706742533540 +221357 26 18271806783395422421 +22854114 59 18413109455155431979 +22892500 29 17132108074459458392 +23175994 123 17775011180173170192 +23402539 116 18411693314359769951 +23558518 356 17610903765384819826 +23559900 14 18411700946622403158 +2748010 2 18411416181035845718 +296302 2 18411138051806925438 +3004659 81 18187933816511124790 +335352 9 18410576149815105238 +34934 24 18340764935933010742 +350125 39 18408610253765041965 +351380 180 18411699898465415695 +3545911 37 18412829096669875236 +4340502 62 16298107592110392616 +495365 180 17418082248456240266 +5104073 3 18409730625415407457 +542803 24 17275388698639161881 +59755656 215 18261952952098259575 +633830 44 18340761546818640789 +69090 78 18272086115220479735 +9709674 26 18338238279186324415 + +> +399.85 +9.59 +1.97 +0.92 +4.21 +0.2 +0.28 +-1.05 +0.15 +-0.24 +-0.04 +-0.49 +0 +0.77 + +> +883.306 + +> +214.4 + +> +2 +5 +10 + +$$$$ +222786 + -OEChem-09031415243D + + 54 57 0 1 0 0 0 0 0999 V2000 + -3.2449 0.3047 -1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4214 -2.4664 0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4133 0.4316 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8717 -2.1087 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4175 -0.3208 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0170 1.2230 -0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9457 0.0536 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3906 1.1106 0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0490 -0.2199 -0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2647 0.5315 -0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5157 -0.4095 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8444 2.4653 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3399 -1.2384 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2989 2.0494 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2645 2.3032 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0829 -1.4033 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1206 -0.0869 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3221 0.8718 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6669 2.1796 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1704 -1.6050 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5518 -0.6725 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4965 -0.1778 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6835 -1.6632 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5619 0.8873 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3009 -0.3661 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5416 -1.6729 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8933 1.2096 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3098 1.1165 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1238 -0.1630 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5473 3.3229 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7368 2.7578 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2878 -1.2424 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9085 -2.1198 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9160 2.3206 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6774 2.6091 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8196 3.2394 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3208 2.3742 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1733 -0.2802 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5544 0.8085 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7768 -0.9257 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6207 2.2530 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2624 3.0363 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9330 -1.5350 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7611 -2.5608 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5779 -0.6535 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9889 0.0777 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1372 -1.6513 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0096 0.7588 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0724 -2.4692 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9886 -1.8623 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0934 1.8145 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1317 -2.1902 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9803 -1.9573 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1996 -1.7072 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 48 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 22 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 54 1 0 0 0 0 + 5 25 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 24 2 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 26 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 +M END +> +222786 + +> +0.8 + +> +1 +3 +2 + +> +20 +1 -0.68 +10 0.34 +11 0.14 +13 0.06 +16 0.45 +18 -0.28 +19 0.14 +2 -0.57 +22 0.45 +23 0.06 +24 -0.14 +25 0.49 +26 0.34 +3 -0.57 +4 -0.68 +48 0.4 +5 -0.57 +51 0.15 +54 0.4 +9 0.06 + +> +3.6 + +> +11 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +5 6 7 10 12 14 rings +6 11 18 20 23 24 25 rings +6 6 7 8 9 13 16 rings +6 8 9 11 15 18 19 rings + +> +26 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +45 + +> +0003664200000001 + +> +76.6252 + +> +55.924 + +> +10366900 7 17749108906578344145 +11089746 13 12757150211805518750 +11961588 58 17168430466958310924 +12011746 2 18333452040635186236 +12166972 35 18130792290913414176 +12236239 1 17703794734137163625 +12403259 226 18411693279457296937 +12403259 415 18334287665262238133 +12553582 1 18340193133524621032 +12788726 201 18263642879273271761 +12916754 54 18342457054105105505 +13140716 1 18337944714045208123 +13224815 77 18260263027662760601 +13288520 33 18272092681840255893 +13533116 47 17916586582293646664 +13583140 156 16588032324565918536 +13862211 1 18409727357351755674 +14787075 74 18260830423028853971 +14790565 3 18338243664985967544 +15142383 8 14836134220959800915 +15196674 1 18410572868565748040 +16752209 62 18338790114159892800 +16945 1 18265037073170640257 +17349148 13 17967531263860336025 +17492 89 18411976940804450351 +18186145 218 18335972129886656333 +18608769 82 18263369246922336170 +18681886 176 18411978096398150688 +19591789 44 18410571773259202411 +200 152 18060700589110798272 +20028762 73 18201151143813661183 +20645477 70 18336824290448761092 +21033648 29 18114451318883901964 +21267235 1 18412552028113312975 +21857420 4 15617161551310948206 +221357 26 18412824681301200084 +22393880 68 18334848394595897269 +23402539 116 18342174453419565565 +23522609 53 18124066552316765177 +23559900 14 18412538838200532512 +335352 9 18411981348084110845 +34797466 226 15140976040475092374 +350125 39 18411422791244013961 +465052 167 18202006567959092727 +5104073 3 18343297041922668712 +59755656 215 18408040697903746319 +7495541 125 17561079232974435346 +9709674 26 18335702792556024705 + +> +505.72 +11.75 +2.43 +1.12 +1.02 +0.38 +0.25 +-3.6 +-2.89 +-0.6 +0.02 +0.09 +-0.12 +0 + +> +1094.227 + +> +274.5 + +> +2 +5 +10 + +$$$$ +222284 + -OEChem-09031415243D + + 80 83 0 1 0 0 0 0 0999 V2000 + 8.4283 0.6445 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2872 0.0123 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6661 -1.1090 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0573 -1.0191 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6946 0.3603 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5629 -0.4188 0.8897 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3166 1.3472 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1197 0.5180 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1508 -2.3825 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7320 1.5493 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5947 -1.9550 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9596 -2.1558 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8643 0.2524 0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5351 0.0425 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9489 -0.7622 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8561 1.7012 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4124 -1.9334 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0026 0.8086 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4322 -0.6661 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0376 -0.3133 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3411 1.8086 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0718 0.5030 0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7406 1.7731 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4119 0.3345 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0130 0.1702 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 + -7.3512 0.9571 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1390 -1.3295 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1854 2.4548 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5123 0.4009 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6532 -1.5939 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8136 -1.0087 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9672 -1.1253 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8515 0.3581 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4036 -0.2228 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3699 1.3832 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2615 2.2158 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1827 -3.1891 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0823 -2.7486 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6465 1.7370 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1451 2.4647 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2573 -2.2670 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9450 -2.4429 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6516 -3.0945 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8391 -2.2953 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0802 0.0298 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1517 0.8977 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3921 0.1241 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0434 -0.8588 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7706 1.5960 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3763 2.6533 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0548 -2.8015 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3961 0.0550 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5533 1.7885 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9777 0.8208 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9544 -1.5905 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6032 -0.5614 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1226 -1.3958 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8024 -0.1748 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4750 2.0909 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7975 2.6215 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0668 0.3133 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1696 2.2064 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3016 2.0625 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7088 2.2738 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3698 1.3861 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1020 -0.1285 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3012 0.6155 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8822 -0.1928 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6409 0.8845 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1513 -1.7996 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7719 -1.8528 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3166 2.8620 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0729 2.6604 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0683 3.0059 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4262 0.9750 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3075 0.4563 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7293 -0.6401 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7023 -1.3048 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5830 -2.6622 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0620 -1.0488 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 1 68 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 46 1 0 0 0 0 + 14 47 1 0 0 0 0 + 14 48 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 49 1 0 0 0 0 + 16 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 52 1 0 0 0 0 + 18 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 55 1 0 0 0 0 + 19 56 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 57 1 0 0 0 0 + 20 58 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 59 1 0 0 0 0 + 21 60 1 0 0 0 0 + 22 61 1 0 0 0 0 + 23 62 1 0 0 0 0 + 23 63 1 0 0 0 0 + 23 64 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 65 1 0 0 0 0 + 24 66 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 67 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 69 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 70 1 0 0 0 0 + 27 71 1 0 0 0 0 + 28 72 1 0 0 0 0 + 28 73 1 0 0 0 0 + 28 74 1 0 0 0 0 + 29 75 1 0 0 0 0 + 29 76 1 0 0 0 0 + 29 77 1 0 0 0 0 + 30 78 1 0 0 0 0 + 30 79 1 0 0 0 0 + 30 80 1 0 0 0 0 +M END +> +222284 + +> +1 + +> +1 +7 +8 +4 +9 +6 +2 +3 +5 + +> +9 +1 -0.68 +12 0.14 +15 -0.28 +17 -0.29 +19 0.14 +22 0.28 +51 0.15 +68 0.4 +8 0.14 + +> +8 + +> +10 +1 1 acceptor +1 1 donor +1 23 hydrophobe +1 30 hydrophobe +3 26 28 29 hydrophobe +5 2 3 6 9 11 rings +6 13 20 24 25 26 27 hydrophobe +6 2 3 4 5 7 10 rings +6 4 5 8 12 15 17 rings +6 8 15 16 19 21 22 rings + +> +30 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0003644C00000001 + +> +90.9091 + +> +50.849 + +> +10 15 17894912962691494840 +10076449 9 11383835982963215482 +10411042 1 17832142720078186058 +11135609 187 18410853248584332891 +11135926 11 18259699000522354623 +11315181 36 17632860837383960579 +12082328 90 18409166619981770583 +12236239 1 17989208144091680235 +12838862 33 18337379509782536968 +13533116 47 18342458102240903018 +13690498 29 17987786524120535047 +13782708 43 13542465341568485693 +14117953 113 18261119573829353044 +14251764 18 18343302578599469754 +14251764 46 18259704502385562184 +14856354 85 16343703249310428493 +15131766 46 15794290607525213190 +15142383 8 17240198846641461188 +15183329 4 18060137631200354107 +15352257 5 12103842359007724805 +15439362 3 17982163732782906712 +15461852 350 18202004364841154580 +1577012 14 18411976954032003219 +15849732 13 18260832609109029677 +18681886 176 17917702539820496131 +20105231 36 10159704616242060456 +20157964 124 18410014308169195138 +21150785 3 17490151919498884705 +21298829 104 18334577940605644357 +21792934 111 18335973174265083016 +23559900 14 18339078314701993961 +255183 451 17912371927388375470 +2838139 119 18261111898427590197 +335352 9 18410580587724291966 +350125 39 18335420144953151713 +3633792 109 18340491071152922336 +4073 2 18113343033286644251 +4325135 7 18272370863067426989 +4760202 170 18340195333234445469 +5104073 3 18189347787725460544 +54039377 194 17917145131061195975 +59755656 215 18334859398264945875 +6009941 240 17385730222093131690 +6086070 43 17632293527242487011 +6328613 192 18411699885675543795 + +> +611.52 +23.14 +2.24 +1.21 +14.41 +0.26 +-0.49 +-6.8 +-4.35 +0.18 +0.08 +1.18 +0.2 +-0.94 + +> +1259.421 + +> +351.6 + +> +2 +5 +10 + +$$$$ +221071 + -OEChem-09031415243D + + 36 38 0 1 0 0 0 0 0999 V2000 + -1.5283 1.3238 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7401 1.8734 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5746 2.0131 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5437 -0.7623 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8104 0.0905 0.6305 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2652 -1.3340 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1050 -2.2125 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6774 0.0974 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4062 -2.2909 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9859 -0.4319 -0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8429 1.0453 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3279 -1.8673 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6797 -1.3830 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4122 1.1953 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9446 -0.6988 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4080 -0.3113 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8515 1.0449 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8981 2.6083 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3280 -0.3902 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9437 -0.2790 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6390 -2.8195 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3397 -2.6315 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7328 -3.3307 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5736 -2.0553 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3159 -0.9447 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8061 -2.8541 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9065 -1.1958 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3375 -1.9805 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1415 -2.3622 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6734 -0.1270 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9572 -1.7613 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9633 -0.4052 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4274 -0.4091 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6981 3.3519 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3825 2.8153 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2191 2.7890 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 17 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 +M END +> +221071 + +> +0.6 + +> +1 + +> +15 +1 -0.43 +10 0.06 +11 0.66 +13 -0.29 +14 -0.12 +16 -0.14 +17 0.54 +18 0.14 +2 -0.57 +29 0.15 +3 -0.57 +33 0.15 +5 0.42 +6 0.28 +8 -0.28 + +> +0.8 + +> +5 +1 2 acceptor +1 3 acceptor +5 1 4 5 10 11 rings +6 4 5 6 7 8 9 rings +6 6 8 13 14 16 17 rings + +> +18 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00035F8F00000001 + +> +41.9085 + +> +25.476 + +> +10062212 137 18270674273481150615 +10756046 5 18343023289291647143 +10863032 1 18335987557541156374 +10948715 1 18336551598479321030 +10967382 1 18411984701656795228 +10980938 120 18408322155389117384 +12491281 212 18337399347772233754 +12644460 14 18192164698135403689 +13009979 54 17915179009731068538 +13140716 1 18339642222322001592 +13221675 6 18341049709075417511 +13583140 156 17095797819221698769 +14289901 80 15936414429139210651 +14787075 74 17682967952477628811 +14993402 34 18412544284282179038 +15196674 1 18412547599954525564 +15536298 74 18272090491812882836 +15775835 57 18335990821552628204 +16752209 62 17845638301600023615 +16945 1 18197781217993643530 +18186145 218 17967537856698555966 +19765921 60 18114741658967984602 +21267235 1 18340497706819690391 +21501502 16 18411413973860420775 +21524375 3 18262234538111064942 +22094290 62 18409450263067399154 +22112679 90 18267565936655375786 +231179 274 17749095699564367391 +2334 1 18412263930260128113 +23402539 116 18200588108287200718 +23419403 2 11471676361510669825 +23463225 33 18339079263826319386 +23558518 356 17903074769809685744 +23559900 14 18201166559405704500 +25 1 18260835903549333966 +2748010 2 18339937003471463082 +298252 57 18341897449947311266 +3060560 45 18198342862076625191 +335352 9 18195812860040544966 +34934 24 18338795602811566384 +353137 74 18339359789704837523 +474 4 17967818300841067132 +528886 8 18341613668393587282 +57096353 35 18342454893562417701 +5939293 188 18340201882494348296 +63268167 104 18409735092445216624 +7364860 26 18201431536362959328 +7832392 63 18413108363996446534 +90525 40 18201441354705631847 +9709674 26 18272378602282321446 +9981440 41 17616526698637101200 + +> +352.82 +5.93 +2.68 +0.99 +2.39 +0.36 +-0.21 +1.75 +1.51 +-0.68 +-0.07 +-0.02 +-0.38 +-0.85 + +> +763.216 + +> +193.5 + +> +2 +5 +10 + +$$$$ +197835 + -OEChem-09031415243D + + 49 53 0 1 0 0 0 0 0999 V2000 + -0.1350 1.2799 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4261 2.4382 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0262 0.8979 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3332 1.9386 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6093 3.0030 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7342 -0.4602 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4655 -2.3016 -0.3922 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7036 -0.8419 -0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1900 -0.1586 0.6245 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1554 -0.4302 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1882 -2.9510 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0990 -1.3321 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7037 -2.7488 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6330 -0.4451 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5576 0.8703 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7443 -2.9316 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3155 0.7288 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4330 -0.9345 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8740 1.2273 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3660 1.8297 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7859 0.3498 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 -1.6459 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6850 0.7730 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7022 -1.6354 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3822 -0.4331 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7906 2.2226 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3398 2.3382 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2117 -0.6472 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3976 -0.4661 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1350 -0.3521 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9606 -4.0242 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8100 -2.5638 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1384 -3.4109 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1306 -3.0345 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8681 1.5781 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0828 -2.5217 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5369 -4.0065 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7783 -2.7940 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1690 -1.6193 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8213 -2.5813 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2556 -2.5689 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0416 2.9539 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4486 2.3842 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3413 3.4312 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1434 1.9542 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3233 2.0111 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3048 -0.6329 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8825 -1.6143 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8653 0.1610 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 25 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 2 0 0 0 0 + 22 24 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 28 49 1 0 0 0 0 +M END +> +197835 + +> +0.8 + +> +1 +4 +3 +5 +2 + +> +32 +1 -0.43 +10 -0.14 +11 0.27 +12 -0.14 +13 0.14 +14 -0.14 +15 -0.15 +16 0.27 +17 0.09 +18 -0.15 +19 0.08 +2 -0.36 +20 0.63 +21 0.08 +22 -0.15 +23 0.08 +24 -0.15 +25 0.08 +26 0.56 +27 0.28 +28 0.28 +3 -0.36 +35 0.15 +39 0.15 +4 -0.36 +40 0.15 +41 0.15 +5 -0.57 +6 -0.36 +7 -0.81 +8 0.41 +9 0.42 + +> +4.8 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +5 1 9 14 17 20 rings +5 2 3 19 21 26 rings +6 10 12 15 18 19 21 rings +6 14 17 22 23 24 25 rings +6 7 8 10 11 12 13 rings + +> +28 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000304CB00000001 + +> +104.4334 + +> +56.095 + +> +10090160 65 18333728030938887242 +10411042 1 17688026410820557106 +10595046 47 18411416203096127427 +10616163 171 18411703166608772611 +10835480 77 18260540100984003277 +10906281 52 18339658788596456907 +1100329 8 18049726510020807844 +11135609 187 18335693941456771421 +11488393 25 17416707759926841710 +11578080 2 16879617185881519318 +12107183 9 17759800343098881552 +12236239 1 18201436960848410830 +12403260 363 18337948966078694186 +12788726 201 17488185889978003345 +12838862 33 18265879423980253960 +13224815 77 18272656709772381186 +13785724 45 17904759986898517402 +14528608 73 18412545413874226668 +14767858 380 18270389603191002247 +14787075 74 18343018925625986162 +14790565 3 18338804527875154064 +14840074 17 18131067164915612135 +15131766 46 15938955568837724684 +15196674 1 18410294687749539947 +15840311 113 17908720432224524249 +15927050 60 17333935747056130765 +17492 89 18265614273546735003 +17980427 23 18113625620058348541 +18608769 82 18334580192297278651 +18681886 176 18343014451040625994 +20511986 3 18336814338930018853 +20715895 44 18047466725926515229 +21033648 144 18260543407348951749 +21033648 29 18201992270630389976 +21421861 104 17969782960521265827 +21859007 373 16880467074601110077 +22393880 68 18266750086522037284 +23559900 14 18196372515960479690 +34797466 226 17775294901417874092 +34934 24 18411699868348137435 +350125 39 18408886269690450960 +4325135 7 18413103974618946029 +4340502 62 17240199962763603874 +474 4 18040439914537495346 +474229 33 18340770428784797166 +5104073 3 18260555476581535259 +5283173 99 18042393660991040613 +5486654 2 18339364175114327582 +59755656 215 18411144615292745494 +67856867 119 18335697192103488530 +9709674 26 18266747883120080475 +9981440 41 18260834820943685418 + +> +536.03 +13.24 +3.32 +0.95 +2.72 +0.34 +-0.24 +-6.46 +-1.04 +-1.12 +-0.13 +0.29 +0.42 +-1 + +> +1198.747 + +> +286.5 + +> +2 +5 +10 + +$$$$ +197810 + -OEChem-09031415243D + + 45 50 0 1 0 0 0 0 0999 V2000 + -0.3650 1.3863 1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5675 -1.7180 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9927 0.0161 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1258 -1.6499 -0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9419 0.4327 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2097 -1.1853 0.8356 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4342 0.9329 -0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3539 -0.4060 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0654 1.9263 0.6995 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9346 0.7107 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8484 -0.1001 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4184 2.2858 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5972 -1.5966 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3349 1.1364 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4795 -0.4855 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7683 -1.0735 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7852 1.7178 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5567 -2.3732 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8583 -0.6284 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7221 1.3643 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1183 -0.8128 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6764 0.3592 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5829 0.3719 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1700 1.5450 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9162 -1.3003 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2802 -0.8558 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1538 1.3863 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2015 -0.9740 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6433 2.8544 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7291 2.7102 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5599 3.0528 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0445 -2.0000 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6003 -2.3921 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4274 -2.0176 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3612 2.6451 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5355 -2.1020 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6923 -3.0646 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0490 -2.9172 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1085 2.3086 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3297 1.2886 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8180 2.3194 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4930 -1.3075 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3646 -2.0181 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8811 -0.7034 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8807 -1.4059 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 40 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 20 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 24 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 22 2 0 0 0 0 + 20 23 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 24 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 +M END +> +197810 + +> +0.6 + +> +1 +3 +4 +2 + +> +31 +1 -0.68 +10 -0.14 +11 -0.14 +12 0.14 +13 0.41 +14 -0.14 +15 -0.14 +16 -0.15 +17 -0.15 +18 0.27 +19 0.08 +2 -0.36 +20 -0.15 +21 0.08 +22 0.08 +23 0.08 +24 -0.15 +25 0.56 +26 0.56 +3 -0.36 +34 0.15 +35 0.15 +39 0.15 +4 -0.36 +40 0.4 +41 0.15 +5 -0.36 +6 -0.81 +7 0.14 +8 0.41 +9 0.28 + +> +2 + +> +13 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +5 2 3 19 22 25 rings +5 4 5 21 23 26 rings +6 10 15 17 19 22 24 rings +6 11 14 16 20 21 23 rings +6 6 7 8 10 13 15 rings +6 7 8 9 11 12 14 rings + +> +26 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000304B200000001 + +> +79.1932 + +> +66.363 + +> +10 15 18339349877875373728 +10906281 52 18198929005402005644 +11578080 2 13769362863305451908 +12011746 2 18260542338577243431 +12166972 35 18260272945296369332 +12236239 1 15554448508975776284 +12403259 415 18335129908459720997 +12516196 113 17917710210130868136 +12788726 201 18129940053421810288 +13134695 92 17418087762867558225 +13402501 40 18410293626919238462 +13533116 47 17846217782866820864 +13685833 64 18343024401783258487 +13782708 43 18408601482877314495 +14294032 229 17096354035732569981 +14840074 17 16774078470872494828 +15183329 4 18187081724510033186 +15196674 1 18410573989494125156 +15238133 3 12463571811233052040 +15788980 27 16845570911649171525 +17349148 13 17775010085077705504 +17492 89 17984989185544763094 +1813 80 15051737499174234000 +18608769 82 18041568039554396091 +19489759 90 17749390356011954655 +19784866 140 18201998794226340841 +200 152 17703789197961177196 +20832881 197 18272653458629968001 +21033648 29 18341316856146996801 +21033650 10 17097788863455832124 +21236236 1 18272374122916385001 +21267235 1 18272940414406596966 +21279426 13 18337952260117948902 +21623969 137 17917715699194154942 +21682296 61 18130514049983806335 +221357 26 18412541011796648301 +22393880 68 18334568002103886965 +23175994 123 18131633391575911841 +23402539 116 18334572447347461894 +23522609 53 18123502507146657365 +23559900 14 18409443725900639640 +23569914 152 17331652680444858991 +3004659 81 18260548918672888596 +3323516 105 18410569595969330705 +335352 9 18409448094631083125 +3380486 145 18053115200240945379 +350125 39 18334573513179995341 +46194498 28 18187082905526404436 +465052 167 17989210352237633822 +5104073 3 17988640723778814024 +5283173 99 18337107861153383964 +59755656 215 18260263040785422551 +6138700 20 18336828598358968266 +9709674 26 18265051521039645315 + +> +500.74 +13.11 +2.19 +1.04 +1.82 +0.03 +0.23 +-3.36 +-3.42 +-0.26 +0.46 +0.01 +0.13 +1.32 + +> +1142.353 + +> +258.9 + +> +2 +5 +10 + +$$$$ +196122 + -OEChem-09031415243D + + 69 72 0 1 0 0 0 0 0999 V2000 + 0.2444 -2.4252 -0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2891 -0.3232 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0974 -4.4588 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3865 1.1720 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6661 -2.7829 2.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5970 -0.3835 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 -1.1575 0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2088 -0.9213 1.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5730 -2.3375 1.4429 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3422 -3.0830 0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2134 -0.0899 -0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4624 -0.3759 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2986 0.1379 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8800 -5.1676 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1491 2.2458 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5827 0.2979 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7902 -0.6658 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3443 3.5434 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6255 -6.6255 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8847 1.5151 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4745 -0.7705 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9480 -0.6606 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7324 4.1481 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6024 4.1450 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0784 1.6635 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6680 -0.6219 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9699 0.5951 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6456 0.5225 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3265 -1.8388 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5508 5.3542 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7840 5.3512 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7075 5.9557 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7217 0.5272 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4027 -1.8341 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1002 -0.6512 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8790 -1.2820 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9094 -0.2853 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5901 -2.5021 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2207 -2.9689 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6488 -0.0638 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6143 0.3738 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3728 -1.3508 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8253 -2.2451 3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4591 -0.5397 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9832 1.0998 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0113 -4.7596 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7624 -5.0791 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8762 2.1917 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8254 2.2195 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9457 0.0863 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7120 -1.6437 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4555 -7.2020 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2480 -6.7307 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4769 -7.0570 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1969 2.3540 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2486 -1.7243 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7168 3.6875 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4496 3.6820 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3132 2.6108 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3619 -1.4540 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8991 0.7106 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3584 1.4473 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7892 -2.7662 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3888 5.8246 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7638 5.8192 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8490 6.8945 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2645 1.4484 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6970 -2.7513 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9379 -0.6474 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 43 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 46 1 0 0 0 0 + 14 47 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 48 1 0 0 0 0 + 15 49 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 52 1 0 0 0 0 + 19 53 1 0 0 0 0 + 19 54 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 55 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 56 1 0 0 0 0 + 22 28 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 30 1 0 0 0 0 + 23 57 1 0 0 0 0 + 24 31 2 0 0 0 0 + 24 58 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 59 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 60 1 0 0 0 0 + 27 61 1 0 0 0 0 + 28 33 1 0 0 0 0 + 28 62 1 0 0 0 0 + 29 34 2 0 0 0 0 + 29 63 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 64 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 65 1 0 0 0 0 + 32 66 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 67 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 68 1 0 0 0 0 + 35 69 1 0 0 0 0 +M END +> +196122 + +> +1.2 + +> +1 +12 +13 +46 +42 +48 +47 +37 +50 +44 +10 +5 +28 +17 +26 +41 +30 +49 +39 +2 +18 +45 +36 +25 +21 +9 +4 +7 +34 +6 +15 +20 +19 +11 +33 +38 +16 +22 +51 +43 +35 +23 +29 +14 +27 +3 +8 +31 +32 +24 +40 + +> +50 +1 -0.56 +10 0.56 +11 0.28 +12 0.28 +13 0.42 +14 0.28 +15 0.42 +16 -0.14 +17 0.42 +18 -0.14 +2 -0.56 +20 -0.15 +21 -0.15 +22 -0.14 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.56 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 -0.15 +35 -0.15 +4 -0.56 +43 0.4 +5 -0.68 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 -0.56 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.15 +66 0.15 +67 0.15 +68 0.15 +69 0.15 +7 0.28 +8 0.28 +9 0.28 + +> +14 + +> +11 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +5 1 7 8 9 10 rings +6 16 20 21 25 26 27 rings +6 18 23 24 30 31 32 rings +6 22 28 29 33 34 35 rings + +> +35 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0002FE1A00000001 + +> +100.2972 + +> +55.873 + +> +10010297 198 18197214742115003671 +10190108 129 18341060631256243145 +102385 1 17907013976290214358 +11049842 53 16961259596584331260 +11421498 54 18337951199229566753 +12058002 1 17605863350727691926 +12788726 201 18410008845603985716 +12857493 111 18192713350264808242 +14017579 69 17550389540849684254 +14400156 188 18188772876710632467 +14849402 71 18193562400842991149 +14955137 171 18338236076083989733 +15183329 4 15338844169978754838 +15439362 3 17979069710877225001 +15444296 9 17632585911915995868 +15538507 32 18338519776366307108 +15840311 113 17560234855758695745 +16628084 112 18335706069785870884 +18681886 176 18267861855860382195 +19611394 137 18115601485994303619 +21365058 27 18340491152710848103 +24180151 248 18128830637821099902 +24771293 8 17985530394199645752 +3178227 256 18261960751178600825 +3552219 110 18187656798940633284 +4258327 124 16226629497526518230 +4461854 278 18193572270942316011 +5912855 24 18123750846824731981 + +> +685.07 +14.95 +8.79 +1.38 +4.57 +2.66 +-0.18 +-2.7 +-0.22 +-0.14 +-0.94 +0.25 +-0.47 +-0.3 + +> +1447.543 + +> +382.3 + +> +2 +5 +10 + +$$$$ +195165 + -OEChem-09031415243D + + 48 51 0 0 0 0 0 0 0999 V2000 + 7.4091 1.2232 -0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0749 -0.3237 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6114 -1.4976 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0010 -1.7647 -0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6769 -2.0755 -0.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0052 -1.2299 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0124 0.9353 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3905 -0.9535 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5590 2.6378 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8870 1.6844 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5030 1.9973 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4542 0.3736 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6443 -0.6032 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1451 1.8593 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4903 0.0150 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3899 0.9120 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8410 -0.3216 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3880 -0.5665 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1050 0.0485 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2371 -1.1800 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7767 1.1212 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7188 -1.3169 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6238 0.1220 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0960 -1.0965 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0943 -1.4929 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0796 -2.1684 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0906 0.7426 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0920 1.4931 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4635 -1.8626 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5381 -1.2335 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7852 3.1847 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1082 3.3933 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5701 1.4748 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0326 2.1995 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9229 1.5740 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1112 2.7888 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5582 -0.3784 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5210 0.3204 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1375 2.7721 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0425 2.1568 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4321 0.2487 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4724 -0.4303 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6247 0.7717 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8363 -2.4068 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2070 2.0645 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3345 -2.2761 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6952 0.2937 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7550 -1.8768 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 44 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 20 2 0 0 0 0 + 6 13 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 2 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 43 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 +M END +> +195165 + +> +0.8 + +> +1 +11 +27 +52 +34 +30 +12 +15 +22 +29 +2 +56 +5 +28 +54 +16 +41 +44 +51 +25 +42 +13 +36 +32 +40 +23 +31 +3 +10 +50 +37 +26 +53 +47 +48 +18 +6 +20 +49 +21 +38 +39 +4 +46 +43 +7 +17 +14 +55 +19 +33 +35 +45 +24 +8 +9 + +> +28 +1 -0.56 +10 0.14 +11 0.14 +12 -0.14 +13 0.37 +14 0.28 +15 0.28 +16 -0.14 +18 0.31 +19 -0.15 +2 -0.81 +20 0.41 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.87 +4 -0.31 +43 0.15 +44 0.4 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 -0.31 +6 0.27 +7 0.27 +8 0.27 + +> +5.8 + +> +9 +1 1 acceptor +1 2 cation +1 3 donor +1 4 acceptor +3 3 5 20 cation +6 1 2 7 8 14 15 rings +6 16 17 21 22 23 24 rings +6 4 5 12 18 19 20 rings +7 9 10 11 12 16 17 18 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0002FA5D00000001 + +> +72.6306 + +> +45.697 + +> +10 15 18333732442450360714 +10411042 1 17978228589409939751 +10591671 39 18410301310921471902 +10730089 173 18412544310057029990 +10835480 77 18336260125161942245 +11315181 36 16588312700083664275 +11578080 2 16445008853211067725 +11991303 11 17489866081226305990 +12166972 35 18113903766884115676 +12236239 1 18187081746064140330 +12596602 18 17894627041669135866 +12643181 29 9871746875828847828 +13403585 85 18333169466510825247 +13911987 19 17988071211131149413 +13914758 101 16008742490178946349 +14251764 18 17749110011065284692 +14856354 85 15841548600687017837 +14933364 13 18408604764580072498 +15183329 4 18202568376173893176 +15338160 23 17417542298269357449 +15419008 145 18114729436340873424 +15961568 22 18408043992107031748 +18335252 98 18412549825154357875 +18608769 82 18340767134449968251 +19489759 90 17458347424921592827 +19611394 137 18115038531407973547 +20281389 69 18335417968090235936 +21315763 28 18335419058985867274 +21315764 268 18334853914299117100 +22224240 67 15574713617031371994 +23035841 295 10447929468753865894 +23559900 14 18272080651647714976 +335352 9 18413382143494231629 +34797466 226 17775293776837952220 +350125 39 18413389843131351305 +3545911 37 18343301466319133966 +4073 2 17822578313150991402 +4325135 7 18413389838751604685 +5104073 3 18188777119504973811 +54446538 1 18408322181813081384 +59682541 35 18336551607412342435 +59755656 520 17603580859120408082 + +> +468.12 +20.27 +2.2 +0.79 +28.43 +0.7 +0.03 +3.46 +0.84 +-0.76 +-0.2 +-0.3 +0.11 +0.32 + +> +1001.582 + +> +256.5 + +> +2 +5 +10 + +$$$$ +180559 + -OEChem-09031415243D + + 41 41 0 1 0 0 0 0 0999 V2000 + -1.3678 -1.7113 -0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1029 -2.2048 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5710 1.7573 0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0524 1.2468 0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7804 1.2503 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6502 0.1499 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5269 -1.1853 0.6059 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1331 2.4936 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0833 -1.5716 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5397 3.6247 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3982 2.3323 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0318 -1.4134 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6814 -0.8044 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6910 -1.6085 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5898 -0.9165 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0517 -1.3031 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9505 -0.6110 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1359 -0.4783 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4344 0.9533 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1890 0.0049 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7123 0.3527 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0984 -1.1523 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1822 2.7452 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5238 1.3467 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6497 -0.8130 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0709 -2.5435 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0760 3.7420 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6076 4.5770 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4833 3.4438 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2326 3.3131 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4125 1.8702 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9685 1.7521 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0335 -1.9671 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2470 -2.0237 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0234 -0.7624 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6117 -1.4628 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4288 -0.2208 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5821 -0.6536 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6567 -1.1518 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1193 2.1721 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4778 0.5687 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 40 1 0 0 0 0 + 5 41 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 +M END +> +180559 + +> +0.8 + +> +1 +399 +129 +130 +167 +136 +417 +266 +160 +295 +270 +145 +88 +249 +101 +283 +389 +262 +4 +97 +267 +242 +14 +348 +304 +159 +371 +52 +292 +269 +237 +246 +415 +187 +71 +409 +161 +203 +398 +378 +91 +211 +143 +83 +377 +103 +141 +289 +383 +309 +60 +148 +127 +15 +314 +29 +367 +39 +388 +416 +28 +376 +324 +397 +306 +220 +288 +223 +354 +59 +357 +333 +53 +78 +64 +256 +154 +421 +176 +395 +152 +180 +218 +164 +320 +230 +214 +393 +236 +27 +75 +406 +272 +90 +277 +353 +26 +346 +30 +358 +276 +313 +55 +396 +403 +58 +419 +24 +303 +189 +394 +65 +290 +222 +105 +247 +344 +45 +365 +327 +142 +301 +117 +122 +337 +126 +402 +5 +334 +156 +68 +23 +215 +221 +332 +188 +411 +42 +369 +149 +134 +338 +379 +257 +193 +248 +345 +364 +153 +271 +228 +278 +335 +251 +410 +381 +169 +81 +322 +56 +107 +205 +31 +275 +341 +213 +80 +361 +315 +279 +157 +217 +352 +133 +199 +300 +412 +287 +191 +113 +359 +233 +87 +196 +366 +299 +229 +400 +138 +234 +330 +40 +18 +305 +323 +114 +151 +368 +227 +319 +312 +386 +108 +118 +177 +372 +408 +296 +124 +268 +308 +331 +281 +420 +140 +150 +3 +79 +414 +102 +351 +116 +123 +401 +316 +171 +111 +298 +47 +74 +16 +390 +252 +363 +207 +258 +163 +263 +168 +67 +321 +339 +25 +244 +226 +8 +184 +274 +232 +112 +328 +238 +241 +347 +128 +77 +98 +373 +86 +43 +172 +104 +96 +342 +310 +405 +73 +362 +125 +115 +343 +311 +155 +260 +11 +240 +61 +282 +254 +201 +239 +198 +294 +195 +69 +356 +190 +48 +186 +418 +49 +325 +139 +132 +385 +174 +302 +291 +20 +144 +185 +392 +192 +7 +89 +349 +93 +178 +355 +2 +360 +284 +173 +374 +225 +146 +197 +51 +235 +50 +131 +17 +165 +36 +70 +120 +326 +293 +33 +413 +194 +9 +261 +19 +210 +391 +38 +286 +280 +10 +317 +404 +219 +182 +46 +34 +63 +85 +407 +259 +265 +245 +72 +183 +370 +95 +99 +216 +243 +255 +162 +202 +84 +329 +54 +380 +66 +135 +22 +109 +12 +106 +318 +37 +206 +94 +121 +179 +297 +340 +44 +35 +100 +264 +32 +231 +147 +21 +384 +212 +336 +57 +110 +375 +82 +158 +170 +13 +209 +76 +208 +6 +285 +273 +62 +387 +350 +41 +119 +181 +137 +200 +253 +224 +382 +307 +175 +250 +166 +204 +92 + +> +25 +1 -0.36 +12 0.08 +13 -0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.2 +19 0.57 +2 -0.68 +24 0.36 +3 -0.57 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.9 +40 0.37 +41 0.37 +5 -0.8 +6 0.27 +7 0.28 +8 0.27 +9 0.28 + +> +8 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +1 5 donor +3 8 10 11 hydrophobe +6 12 13 14 15 16 17 rings + +> +19 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0002C14F00000001 + +> +40.3119 + +> +45.675 + +> +10498660 4 18338796719703484297 +10646746 165 18409735023841823390 +10670039 82 18261971733858734020 +11595378 159 18041549308584359016 +11759241 127 18059858406517598623 +11796584 16 8069759489664638416 +12107183 9 17903066738585086586 +12390115 104 18334585629208852236 +12596602 18 16805886324420102088 +12633257 1 17974278825007533184 +12670546 56 18260543416208339962 +12892183 10 18186804681755410474 +12969540 114 16558742447583441962 +13965767 371 17391359507190553629 +14081887 123 18408040697687494389 +14123250 116 18127128559593711825 +14251751 93 18411414025199977744 +14251757 17 18202285784236816288 +14251764 30 12534190196554852213 +14251764 38 18410860966672653676 +14739800 52 18338217341842944168 +15209294 21 18040995129239154662 +17834072 32 18194965145493050745 +20621476 13 16389297444592530501 +21095088 737 18338497674131799253 +21652331 79 18411701031925403243 +22182937 141 18341055099349304817 +22956985 138 16673603195656234035 +23402539 116 18339357586840912703 +23557571 272 18411422838720717263 +23559900 14 18055635006510227294 +26918003 58 11602807026259057758 +3524813 1 18272085049615000856 +574716 61 14045446916834649152 +7808743 9 18340487759786261417 + +> +363.44 +9.66 +3.3 +1.17 +7.31 +2.54 +-0.3 +4.45 +1.05 +-3.63 +0.47 +-0.07 +0.03 +0.48 + +> +730.03 + +> +214.1 + +> +2 +5 +10 + +$$$$ +180081 + -OEChem-09031415243D + + 32 35 0 1 0 0 0 0 0999 V2000 + -0.2531 -0.2930 2.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0270 0.7818 1.0475 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7092 -1.4278 1.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2315 0.5956 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6268 -0.7489 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5332 -2.0180 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2404 0.4247 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4815 -0.9500 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0045 2.1360 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8810 1.4684 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6766 -1.2527 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1249 1.3845 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6051 -1.3292 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9514 0.9721 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3450 -0.3750 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2403 0.9909 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4806 -0.3592 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2364 -2.1794 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0159 -0.0133 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2226 -2.6700 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0960 -2.6230 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8506 2.2126 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0585 2.9713 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9165 2.2962 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5735 2.5032 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9754 -2.2918 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9629 2.4447 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8017 -2.3782 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4846 1.6327 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1779 -0.7362 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9237 1.7422 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3514 -0.6553 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 11 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 13 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 +M END +> +180081 + +> +0.4 + +> +1 + +> +25 +1 -0.9 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +19 0.36 +2 0.56 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.41 +30 0.15 +31 0.15 +32 0.15 +4 -0.14 +5 -0.14 +6 0.14 +7 -0.14 +8 -0.14 + +> +0.4 + +> +5 +1 1 cation +1 1 donor +6 4 5 10 11 14 15 rings +6 7 8 12 13 16 17 rings +8 1 2 3 4 5 6 7 8 rings + +> +17 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0002BF7100000001 + +> +59.8008 + +> +25.387 + +> +10498660 4 17604131667675452957 +10863032 1 17531242855104144807 +10948715 1 16660640752116785639 +11086676 242 11599722917169421054 +11471102 22 8718556007878536844 +11640471 11 15358241788617759071 +12138202 97 17749675206817362882 +12202030 40 16342269537233813967 +12251169 10 9655571928803191863 +12400797 245 10879409734267799245 +12423570 1 11250059678146849696 +12491281 212 16877664564999718204 +12696612 119 9871456638923388518 +13024252 1 13407652145858282978 +13132413 78 16086681204415333266 +13299463 15 18411423937725592118 +13571099 52 13984651526068836199 +13764800 53 16298401153367809609 +14817 1 9128491102691412041 +15309172 13 11386361573587542168 +15775835 57 15502365746937660301 +15906896 17 17271473225968745273 +16945 1 18261670372555402379 +17349148 13 18413110537919889254 +17357779 13 17759242186640997243 +18186145 218 18334014973387613540 +18534176 82 17750525146364079826 +19765921 60 17968940773342668273 +19837323 101 17167868594582771273 +19868273 293 17240486939677452438 +200 152 17989213642113984542 +20361792 2 16558745728342525941 +21524375 3 16805598148946022279 +21731228 192 12035450540498902220 +21731516 1 15913325801378133207 +22112679 90 17617935829597652538 +22802520 49 18334298703269607709 +23382010 3 18261104209913624711 +23388829 49 9005042532760964737 +23419403 2 17765730400001957675 +23557571 272 17533227606778386803 +23559900 14 18411980253004301242 +25 1 17896325713945376060 +2748010 2 17402330872019260506 +3323516 105 18270958072040216007 +353137 74 18409451349425093305 +427121 178 14202818723597166029 +430814 3 15647048252953945411 +5262128 65 18059029288945692804 +53812653 217 17557729995822979488 +549884 4 18339066125705964405 +5845 1 10775411520958905401 + +> +344.87 +4.98 +1.98 +1.64 +0.72 +0.1 +0.4 +-0.11 +-3.67 +0.11 +0.45 +-0.33 +0.3 +0.24 + +> +780.943 + +> +182.2 + +> +2 +5 +10 + +$$$$ +175540 + -OEChem-09031415243D + + 41 41 0 1 0 0 0 0 0999 V2000 + 1.1081 1.7830 0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8171 2.5110 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6295 -1.9960 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0737 -1.0650 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8772 -1.5365 -0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5185 0.1326 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2974 1.3994 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3467 -2.2600 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8271 1.6658 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8037 -3.4841 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8453 -2.3941 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2095 1.4112 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8855 0.6536 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7998 0.8987 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9452 1.5482 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1418 0.5186 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2872 1.1684 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3202 0.2484 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5416 -1.2033 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5913 0.1074 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0115 0.2254 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8651 1.3406 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8243 -2.1970 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5397 -1.1268 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7369 2.6162 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4508 0.8510 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7268 -3.3886 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9610 -4.3913 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2965 -3.6269 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0740 -3.3909 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4310 -2.2702 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2089 -1.6828 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2927 2.5982 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2235 0.7908 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5264 1.9714 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5957 0.1170 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8576 1.2825 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8779 0.8860 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7732 0.4093 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1669 -2.4759 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6153 -0.8654 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 40 1 0 0 0 0 + 5 41 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 +M END +> +175540 + +> +0.8 + +> +1 +274 +65 +349 +10 +232 +387 +308 +212 +262 +248 +400 +288 +376 +337 +234 +5 +177 +292 +41 +242 +43 +305 +334 +186 +53 +382 +135 +51 +156 +379 +160 +356 +175 +124 +233 +333 +293 +311 +7 +86 +303 +102 +403 +347 +36 +367 +295 +22 +218 +123 +368 +328 +317 +58 +375 +119 +399 +194 +388 +132 +338 +327 +118 +57 +168 +391 +223 +90 +385 +302 +235 +239 +91 +322 +265 +48 +210 +259 +207 +267 +133 +181 +326 +289 +297 +256 +173 +114 +87 +169 +71 +341 +263 +14 +315 +371 +178 +272 +320 +294 +126 +246 +378 +383 +73 +222 +198 +149 +273 +225 +389 +316 +369 +9 +251 +296 +344 +244 +366 +63 +283 +360 +354 +310 +365 +94 +393 +111 +299 +281 +268 +245 +79 +67 +200 +394 +27 +352 +219 +362 +278 +343 +253 +139 +395 +321 +158 +174 +398 +247 +66 +122 +145 +306 +236 +392 +228 +213 +346 +203 +229 +190 +372 +298 +152 +205 +21 +257 +105 +214 +116 +353 +47 +287 +384 +361 +93 +85 +336 +359 +165 +282 +64 +140 +350 +19 +304 +55 +397 +351 +280 +24 +402 +97 +255 +330 +261 +129 +355 +46 +335 +176 +117 +313 +104 +216 +252 +15 +179 +386 +319 +325 +201 +107 +217 +134 +99 +96 +101 +364 +363 +204 +144 +331 +92 +56 +345 +153 +240 +184 +40 +148 +370 +6 +357 +254 +68 +31 +340 +332 +130 +20 +380 +185 +28 +208 +150 +16 +276 +12 +25 +83 +82 +113 +157 +238 +3 +2 +209 +312 +188 +324 +172 +227 +95 +396 +290 +318 +76 +374 +197 +141 +348 +8 +52 +215 +202 +159 +108 +11 +125 +339 +277 +151 +250 +115 +180 +243 +258 +136 +146 +32 +29 +89 +171 +72 +211 +84 +323 +373 +300 +285 +377 +127 +401 +17 +112 +138 +30 +98 +196 +103 +301 +404 +69 +192 +62 +275 +314 +284 +45 +237 +137 +224 +106 +142 +162 +34 +182 +100 +109 +59 +39 +167 +147 +269 +110 +220 +70 +390 +279 +195 +54 +74 +226 +291 +307 +286 +13 +271 +88 +154 +77 +38 +270 +60 +199 +189 +358 +4 +309 +18 +61 +121 +249 +166 +120 +143 +131 +161 +329 +37 +26 +155 +78 +231 +80 +42 +81 +35 +193 +170 +183 +187 +260 +75 +342 +49 +230 +264 +44 +128 +206 +191 +163 +33 +164 +23 +241 +381 +221 +50 +266 + +> +25 +1 -0.36 +12 0.08 +13 -0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.2 +19 0.57 +2 -0.68 +24 0.36 +3 -0.57 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.9 +40 0.37 +41 0.37 +5 -0.8 +6 0.27 +7 0.28 +8 0.27 +9 0.28 + +> +8 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +1 5 donor +3 8 10 11 hydrophobe +6 12 13 14 15 16 17 rings + +> +19 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0002ADB400000001 + +> +40.3161 + +> +45.674 + +> +10968037 57 18267309733308348123 +11796584 16 17917158311813985087 +12107183 9 18053675681057936289 +12363563 72 17973734575932347762 +12410352 35 18272369771813671431 +12596599 1 18057902246171756770 +12596602 18 17203333354858071051 +12824470 246 18273219677111504225 +13167823 11 18343306985077867781 +13533116 47 18343021120818420241 +13583140 156 17917694817016188809 +14251740 57 17989212516637952654 +14251751 18 18336540517326807138 +15352361 1 18265332815928864602 +15375462 189 17989200490412758997 +15475509 35 17987793146285196875 +15848702 151 18187364350654179621 +20281475 54 18412266116530701425 +20645477 70 18260264157576912408 +21054139 6 18196655318403377428 +21285901 2 17676480679122715109 +22224240 67 18269269239988283384 +23559900 14 18338227176985923752 +33382 64 18339367486871846619 +33824 294 18410294757044256856 +4283 87 18409158900881489427 +463206 1 18408326613460130538 +5283384 97 18341038692774817951 +556388 4 18409446964374663098 +633830 44 16877670045579045533 +6433294 58 18410857697833237374 +76465 3 18408602535054163533 +88748 71 18336550404288995851 +9709674 26 18113343011241913208 + +> +363.44 +10.93 +3.34 +1.05 +4.35 +2 +0.19 +7.96 +-0.3 +-3.68 +-0.48 +0.26 +-0.26 +-0.64 + +> +729.593 + +> +214.2 + +> +2 +5 +10 + +$$$$ +171548 + -OEChem-09031415243D + + 32 33 0 1 0 0 0 0 0999 V2000 + -2.4613 1.9562 1.0264 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0282 -2.7745 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9601 -0.7286 -0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2345 -0.1562 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6389 -1.0776 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8653 -0.8760 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7963 0.1561 -0.7847 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3272 0.3325 -0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1759 1.3861 -0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7881 1.5775 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1515 1.1550 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2536 0.6369 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8641 -1.7026 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6265 0.4376 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7018 -0.0234 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0173 -0.2989 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3490 -0.0162 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6671 0.3619 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0542 2.1751 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8795 2.4249 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7428 1.4441 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4936 2.1002 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0371 0.4536 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7448 -1.4961 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8538 -1.1054 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9495 -0.3160 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3643 1.3430 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9441 1.3772 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5308 -0.2954 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8662 0.7490 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3792 -0.9469 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8176 -0.9066 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +171548 + +> +0.8 + +> +1 +33 +6 +31 +9 +19 +8 +27 +4 +23 +5 +30 +34 +25 +29 +15 +24 +3 +37 +14 +26 +35 +13 +2 +18 +20 +7 +11 +12 +22 +36 +17 +28 +32 +16 +10 +21 + +> +16 +1 -0.46 +10 0.23 +13 0.69 +15 0.06 +16 0.66 +2 -0.57 +24 0.37 +25 0.37 +3 -0.65 +32 0.5 +4 -0.57 +5 -0.73 +6 -0.73 +7 0.3 +8 0.3 +9 0.23 + +> +6 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 donor +3 3 4 16 anion +4 11 12 14 15 hydrophobe +5 1 7 8 9 10 rings +5 5 6 7 8 13 rings + +> +16 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00029E1C00000001 + +> +29.9889 + +> +46.291 + +> +10616163 171 18410013238722546214 +10680689 15 17968098594854881956 +10803635 8 17895462653173239421 +10912923 1 18040999536292364232 +11046707 91 18334010609838036116 +11315181 36 17703789198225155352 +12757275 245 18408605872291225267 +12760667 363 18337957912939151035 +13167823 11 18113616785843181570 +13675066 3 17918270961551605364 +14251764 30 17098073899082270699 +15375358 24 17775001259009635188 +15880784 105 16415186897761679878 +17834072 33 18114467842424553340 +17844677 252 17203892955555081592 +17870717 6 18410864235047171254 +19489759 90 18130220471868311420 +200 152 16272199773976901077 +20279233 1 17060340704125622060 +20432913 95 16773799195108651134 +20645477 70 16271084796804817668 +20681677 155 18410291363529638873 +21079973 296 18342735230641845832 +23402539 116 18201148889197975525 +23403322 49 18411699906612517982 +23466295 7 17605573238746147843 +23557571 272 18129949953859991132 +23559900 14 18340760524943978408 +4214541 1 18411419497035739988 +4921388 177 18040723583915615795 +5104073 3 18342174492660146080 +559249 180 18335978662653206818 +573450 72 18261946376055001440 +58051976 100 18407759227137463988 +67856867 119 18188209935547793828 +7062679 117 18409453596410426892 +90127 26 17275105007918457528 +9709674 26 18201443536643950894 + +> +305.55 +11.21 +2.02 +0.99 +19.65 +0.81 +-0.07 +2.62 +0.4 +-3.15 +-0.66 +0.11 +-0.04 +0.38 + +> +608.128 + +> +182.8 + +> +2 +5 +10 + +$$$$ +170344 + -OEChem-09031415243D + + 45 45 0 0 0 0 0 0 0999 V2000 + -0.3342 -0.7378 2.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5771 3.2608 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9353 -2.8842 -0.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8258 2.1384 -1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3666 -1.6272 -1.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2288 0.0555 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5764 0.4059 0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9094 0.1117 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3016 -1.2119 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8314 1.1452 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5177 0.5264 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3373 -2.3407 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4418 2.5729 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1021 -0.0242 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6158 -1.5018 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1455 0.8551 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3483 0.9437 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7023 -1.3141 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5376 -0.4682 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4304 -3.3564 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9332 3.2257 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8176 2.1531 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9729 -1.9279 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0222 0.2374 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4219 1.6202 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2992 -2.0028 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5156 -2.8361 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3083 3.1398 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6925 2.6704 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1929 1.2440 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9620 -2.5209 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8748 1.6497 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8902 1.2429 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0681 0.4838 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6064 -1.3416 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9463 -1.9507 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5622 -0.6941 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3598 -3.9332 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6100 -4.0779 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3513 -2.8741 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0524 2.7089 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6579 4.2677 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7022 3.2170 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2271 4.0355 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0864 -3.2867 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 2 0 0 0 0 + 2 22 1 0 0 0 0 + 2 44 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 22 2 0 0 0 0 + 5 23 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 14 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 31 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 +M END +> +170344 + +> +1 + +> +4 +7 +21 +2 +14 +10 +25 +24 +18 +6 +28 +11 +20 +26 +19 +8 +22 +15 +12 +13 +3 +16 +23 +1 +17 +5 +9 +27 + +> +27 +1 -0.57 +10 -0.14 +11 0.33 +12 0.14 +13 0.14 +14 0.57 +15 -0.15 +16 -0.15 +17 0.33 +18 0.33 +19 -0.15 +2 -0.65 +22 0.66 +23 0.66 +3 -0.65 +30 0.37 +31 0.15 +32 0.15 +37 0.15 +4 -0.57 +44 0.5 +45 0.5 +5 -0.57 +6 -0.81 +7 -0.55 +8 0.12 +9 -0.14 + +> +10 + +> +12 +1 1 acceptor +1 2 acceptor +1 20 hydrophobe +1 21 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 donor +3 2 4 22 anion +3 3 5 23 anion +6 8 9 10 15 16 19 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0002996800000004 + +> +67.7748 + +> +61.012 + +> +10616163 171 18196934585250101918 +11370993 70 18341048626748823614 +12363563 72 15985104080997986378 +12553582 1 17691677205666978443 +12596599 1 18262796251003648401 +12788726 201 16844753970219971049 +14251751 93 18193551164996749157 +14251757 17 17842556232530564487 +14787075 74 17243862565345709603 +17492 54 16966609850191715484 +17492 89 18409730668524062719 +17980427 23 17902759145980716728 +19930381 70 18410012139389753629 +20600515 1 17766531596523891336 +23419403 2 15103468069609745035 +23557571 272 18041848435882087027 +23559900 14 18343015562782735366 +4280585 95 18126578812823510974 +474 4 17386845195719606868 +5262128 65 18335144180467013004 +58051976 378 18339919415506448530 +9709674 26 18410576201381365411 +9981440 41 17754733050821498776 + +> +434.02 +7.66 +3.92 +1.46 +0.11 +0.5 +-0.66 +0.22 +1.99 +-1.14 +1.78 +-0.59 +-0.17 +0.11 + +> +885.198 + +> +251.1 + +> +2 +5 +10 + +$$$$ +167683 + -OEChem-09031415243D + + 36 38 0 1 0 0 0 0 0999 V2000 + 1.7064 1.3125 -0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9850 1.3764 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8947 0.2651 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4207 -0.9473 0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6932 0.3049 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5697 0.6108 0.5553 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7871 -0.7489 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7273 -2.2555 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7148 -0.3096 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5531 -2.4716 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7469 -1.6565 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1431 1.9908 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9403 0.7477 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9048 -1.5025 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8149 0.5833 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3893 1.9810 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9296 -2.5149 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4087 3.2343 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5516 -0.8984 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4475 0.2522 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3652 0.5190 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7627 -0.9954 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4073 -3.0875 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5124 -2.3040 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3743 -2.2853 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7992 -3.5395 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9840 -1.2162 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7462 -2.5838 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8699 -1.2816 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0136 2.8297 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8542 -1.9652 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1442 -3.2250 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7057 -3.0847 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0314 3.1351 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0764 4.1025 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3867 3.4514 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 15 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 18 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 +M END +> +167683 + +> +0.6 + +> +1 + +> +16 +1 -0.43 +10 0.14 +11 -0.28 +12 -0.28 +13 0.66 +15 0.54 +16 -0.14 +17 0.14 +18 0.14 +2 -0.57 +3 -0.57 +30 0.15 +5 0.28 +6 0.28 +7 0.06 +9 -0.12 + +> +0.8 + +> +5 +1 2 acceptor +1 3 acceptor +5 1 4 5 7 13 rings +5 6 9 12 15 16 rings +7 4 5 6 8 9 10 11 rings + +> +18 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +50 + +> +00028F0300000001 + +> +37.2442 + +> +25.424 + +> +108231 29 18198064878908384409 +10967382 1 18410576158404915937 +12553582 1 18051694635412877966 +13027679 85 18195815299946095409 +13140716 1 18410298007759532938 +13380535 76 18338234851770747654 +14178342 30 17691675693653452168 +14790565 3 15523786802660073125 +15196674 1 18409449202089385151 +15442244 35 18336264518971560010 +16945 1 18267875981701622794 +17492 89 18408603660695408762 +192875 21 18266444443627201438 +19591789 44 18410859837354133307 +19868273 325 18266462181641810267 +20510252 161 18339648931182405978 +21029758 11 18197497548425729715 +21267235 1 18338243669333331575 +21501502 16 18408889546676443238 +21524375 3 17972043539195134963 +22182313 1 17904461250310054309 +2334 1 18338801246256090538 +23402539 116 18270388383098569013 +23419403 2 17109257039899529180 +23557571 272 18270414904758966190 +23559900 14 18413384350490457432 +238 59 17176551219006678229 +2748010 2 18268148832457745691 +335352 9 18265615368699423078 +352729 6 18338241470336495322 +353137 74 18338232640152402833 +58051976 378 18124589778317262045 +7364860 26 17692531109146424766 +7832392 63 17331400870131728377 +81228 2 18264499536100781849 +8809292 202 18408608049903246746 +9709674 26 18271529680595316014 +9981440 41 17899699248381304472 + +> +352.82 +5.81 +3.3 +0.75 +3.04 +0.32 +0.03 +-0.28 +-1.1 +-1.27 +0.54 +-0.09 +0.03 +-0.22 + +> +760.806 + +> +195.7 + +> +2 +5 +10 + +$$$$ +164739 + -OEChem-09031415243D + + 26 26 0 1 0 0 0 0 0999 V2000 + 2.1936 -0.6746 1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8686 1.8727 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7244 -0.7604 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9554 0.8030 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7094 0.3703 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5752 0.4590 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2511 0.0703 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6070 -0.8559 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6414 1.1201 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1567 -1.2469 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9853 0.8436 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5005 -1.5233 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4148 -0.4781 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7825 1.3015 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1830 1.2477 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6281 -1.0929 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3000 -0.7844 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9326 -1.6998 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3015 2.1481 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5332 -2.0802 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9665 1.7005 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5126 0.9252 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8288 -2.5549 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1327 -0.4926 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3937 2.7140 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2121 0.0794 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 +M END +> +164739 + +> +0.6 + +> +5 +14 +12 +1 +10 +8 +3 +11 +9 +2 +4 +7 +13 +6 + +> +20 +1 -0.68 +10 -0.15 +11 0.08 +12 -0.15 +13 0.08 +19 0.15 +2 -0.53 +20 0.15 +21 0.36 +22 0.36 +23 0.15 +24 0.4 +25 0.45 +26 0.45 +3 -0.53 +4 -0.99 +5 0.42 +6 0.27 +7 -0.14 +9 -0.15 + +> +2 + +> +7 +1 1 acceptor +1 1 donor +1 2 donor +1 3 donor +1 4 cation +1 4 donor +6 7 9 10 11 12 13 rings + +> +13 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +0002838300000005 + +> +25.8325 + +> +35.528 + +> +11206711 2 18410280416153633165 +12119455 92 13696136449156282427 +12138202 97 18272929418747084902 +12423570 1 12137939816227791937 +12716758 59 18271249326404264839 +12932764 1 17967535623131056076 +13380535 21 18197787600689429435 +13538477 17 17968368060812850386 +14325111 11 18410012108992757256 +14993402 34 18040996262909853173 +15219456 202 17988928851137645654 +15775835 57 18040999509863223012 +16945 1 18411410748255741467 +18186145 218 18199760154155741644 +20201158 50 17988650722061953302 +20279233 1 17489859428020685082 +20510252 161 18343868809765799081 +20645476 183 17749389312303759691 +20653085 51 18335717000181317145 +21293036 1 18411139172846130783 +21501502 16 18339640019230917403 +22802520 49 17988372446582573036 +23402539 116 18339070592503471030 +23552423 10 18116989992606308123 +23557571 272 18271535259894957348 +23559900 14 18201721696691853254 +2748010 2 18269552741698336519 +369184 2 10737283584227553367 +53812653 8 18334573551280689747 +77492 1 17749102292571184186 +8030462 33 18040714774853113658 + +> +244.94 +5.63 +1.5 +0.99 +0.99 +0.1 +0.05 +0.58 +-1.25 +-0.84 +-0.08 +0.79 +-0.2 +0.12 + +> +506.484 + +> +141 + +> +2 +5 +10 + +$$$$ +155774 + -OEChem-09031415243D + + 49 50 0 1 0 0 0 0 0999 V2000 + -4.4501 0.2965 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3352 0.2156 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8397 1.4213 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 -2.7735 -1.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2343 3.5878 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2637 -1.2338 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4051 -2.6059 0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4132 -2.0218 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3188 -0.7840 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1563 -0.4478 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6337 -0.5944 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5275 -0.2492 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3804 -2.2425 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8253 -3.0213 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5816 -3.6233 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5995 -1.4291 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2047 -0.3329 0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2290 0.7996 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5812 1.9589 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9948 2.4550 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8853 2.0103 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2873 3.0026 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3968 2.5578 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9831 3.0541 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9789 0.1726 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4496 -1.4837 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4841 -0.8833 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7442 0.5192 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0302 -1.5491 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3809 -0.1545 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4519 0.4502 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9245 -1.1946 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5442 -3.8238 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5543 -2.5608 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8267 -4.1147 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1480 -4.3779 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3593 -1.0114 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3636 -2.1972 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5694 -0.7668 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3320 -2.1594 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6544 -2.4452 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3786 0.3912 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7346 1.5548 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0119 0.6434 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5129 2.4623 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3368 1.6237 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7373 3.3926 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9290 2.5905 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5680 3.5365 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 44 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 24 1 0 0 0 0 + 5 49 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 41 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 48 1 0 0 0 0 +M END +> +155774 + +> +1 + +> +1 +115 +41 +99 +145 +87 +52 +100 +30 +84 +78 +136 +97 +77 +32 +68 +42 +102 +75 +47 +120 +117 +144 +63 +82 +27 +83 +35 +74 +51 +9 +104 +140 +61 +91 +8 +113 +146 +62 +88 +124 +94 +67 +114 +79 +34 +98 +54 +143 +21 +18 +19 +126 +48 +147 +119 +37 +7 +66 +131 +112 +39 +95 +64 +10 +33 +133 +73 +107 +43 +38 +138 +108 +80 +26 +85 +22 +50 +105 +122 +25 +121 +53 +44 +58 +89 +5 +59 +70 +36 +14 +65 +129 +118 +55 +17 +93 +130 +71 +72 +127 +90 +56 +13 +128 +16 +139 +96 +142 +110 +28 +46 +125 +76 +49 +134 +23 +135 +2 +40 +92 +103 +137 +20 +132 +45 +60 +3 +6 +57 +106 +11 +24 +101 +109 +111 +123 +86 +12 +31 +116 +4 +81 +69 +15 +141 +29 + +> +32 +1 -0.56 +10 0.3 +11 0.28 +12 0.28 +13 0.69 +14 0.27 +15 0.3 +16 0.27 +17 0.28 +18 0.28 +19 0.08 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.08 +3 -0.36 +4 -0.57 +40 0.37 +41 0.36 +44 0.4 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.45 +5 -0.53 +6 -0.66 +7 -0.73 +8 -0.9 +9 0.3 + +> +11.2 + +> +11 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 donor +1 7 donor +1 8 cation +1 8 donor +6 1 6 9 10 11 12 rings +6 19 20 21 22 23 24 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0002607E00000001 + +> +47.8234 + +> +55.829 + +> +104564 63 18335416829380863032 +10708813 3 18198901603020092239 +11513181 2 17915456095456775599 +12422481 6 17977692839267665929 +12539773 59 17632291307023910807 +12553582 1 18337676429002935204 +12788726 201 18410009923413676976 +13075007 39 17896624931943865499 +13122387 1 16104730615271482070 +13140716 1 18264770046411321810 +13402501 40 18335979770575323758 +14178342 30 17474944810425086488 +14251757 17 17825928365797406157 +14765038 42 18199766888902150792 +14840074 17 18335433399665364728 +15420108 30 17987806198848512419 +17093844 170 18336818728328728872 +17357779 13 18335413543609490708 +19930381 70 18337666516403051871 +20621476 7 18410577266585768610 +21796203 349 18046662059550990608 +22113638 7 18267862963645114710 +25265897 201 17201386145672714742 +3014063 31 18338792308450084279 +3027735 51 18338793408172896945 +3052486 1 18190469255790659374 +474 4 18411418440279048123 + +> +449.62 +7.7 +4.97 +1.35 +1.15 +0.2 +-0.01 +-1.78 +1.62 +0.12 +-1.01 +-0.74 +0.3 +-0.07 + +> +912.189 + +> +260.6 + +> +2 +5 +10 + +$$$$ +154417 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + -0.0201 0.0506 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2418 2.1035 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0605 2.5649 -0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0110 -0.3672 0.9019 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7039 0.8416 0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4622 -1.4496 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0301 0.4501 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8697 -1.0718 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1995 1.1151 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9330 -1.4119 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3238 -0.0610 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4395 -0.5237 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6671 1.1962 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0420 1.1684 0.7655 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8246 -0.0660 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8024 2.4693 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7400 -0.6078 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5969 -0.6100 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -1.7404 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3147 -1.7426 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2451 -2.3078 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2726 1.7189 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8327 -2.4402 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3814 0.9449 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0653 0.7134 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8285 -1.5339 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1357 -1.3884 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9690 2.0293 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9996 1.3423 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6859 -1.6314 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4579 -2.2087 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2250 -0.0428 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8009 0.3082 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6167 -1.4388 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0552 -0.5685 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8498 1.1288 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7581 2.5105 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2117 3.3436 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9118 -0.1707 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8993 -0.1819 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7816 1.9482 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1827 -2.1801 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1537 -2.1814 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8051 -3.1887 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 41 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 +M END +> +154417 + +> +0.8 + +> +1 +34 +69 +68 +28 +64 +50 +18 +65 +14 +8 +66 +53 +30 +56 +39 +24 +40 +59 +70 +57 +48 +36 +55 +46 +49 +29 +6 +37 +11 +21 +63 +33 +51 +62 +20 +35 +9 +17 +43 +2 +47 +41 +58 +67 +22 +10 +71 +60 +42 +5 +19 +61 +52 +3 +32 +16 +13 +23 +44 +7 +45 +31 +54 +27 +26 +4 +38 +25 +12 +15 + +> +23 +1 -0.43 +11 0.28 +12 0.27 +13 0.66 +14 0.2 +15 -0.14 +16 0.28 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +3 -0.68 +39 0.15 +4 -0.81 +40 0.15 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +5 0.27 +6 0.27 + +> +6.2 + +> +6 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +6 15 17 18 19 20 21 rings +8 4 5 6 7 8 9 10 11 rings + +> +21 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00025B3100000001 + +> +54.6452 + +> +30.449 + +> +10369192 42 17389956874283588612 +10498660 4 8934707894860829146 +10616163 171 18053102006112065014 +11405975 8 18412546492296263441 +11595378 159 15051741879909117698 +116883 192 18339640032232032876 +12107183 9 17984715415306280401 +12363563 72 18338520742342889346 +12553582 1 18338241457725809038 +12616971 3 18201718462085633059 +12633257 1 18272937119855853775 +13224815 77 18059292166492445703 +13296908 3 18114177570816697993 +13533116 47 18272649099749702659 +13544653 18 17988637459208139938 +13583140 156 15840968010817335593 +13675066 3 18060414690470662793 +13955234 65 18339926034273059544 +14252887 29 18272646819095714546 +14866123 147 16976754485688560690 +15163728 17 16445906269453180732 +15239154 128 11097855168440818911 +15422964 175 17985828130043293070 +15442244 35 18412546483300367712 +15788980 27 18336260171968634847 +15848702 151 18201153269753192399 +15885798 251 18411704253103525993 +17349148 13 17917709093381322795 +17492 89 18341329010883611831 +17804303 29 18409733919808400905 +17818456 19 17559969714099318345 +17844677 252 18113902658813928549 +1813 80 18187091619851056164 +18186145 218 17894346687657647001 +19141452 34 18131067113339132903 +193927 3 18411144605953607475 +19862831 5 14634869712849116982 +20281475 54 18201999971216158903 +20369508 70 18187640289417948506 +20645477 70 18409164441467824930 +20681651 13 17487903525990346147 +21756936 100 14402610097323651338 +221490 88 18336271235857182546 +2255824 54 18334297591368943730 +23503953 91 17775567541931511619 +23559900 14 18413100663204571856 +312423 11 18337403676862294265 +314173 41 18409453553234257874 +3421961 26 18412544301978720650 +5104073 3 18341337772932660427 +5161694 15 18114178631520645735 +5281201 14 18040715887376445413 +5924683 9 16844995884701505423 +633830 44 18113611296753696913 +7064713 232 16773790385651231415 +7364860 26 18341613763352554600 +8863177 126 17969238874454871579 +90127 26 17821726144072823889 +9709674 26 18337952401931361003 +9841814 1 18260820489317897688 +9971528 1 18202278074838857506 + +> +409.58 +10.94 +2.44 +1.23 +4.86 +0.81 +0.14 +-4.56 +-1.08 +-2.9 +0.38 +0.2 +-0.2 +0.13 + +> +871.341 + +> +228.1 + +> +2 +5 +10 + +$$$$ +136620 + -OEChem-09031415243D + + 24 25 0 0 0 0 0 0 0999 V2000 + 0.9281 1.7990 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1354 2.7799 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6925 -1.9699 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4478 0.3493 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1105 -0.6251 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7126 0.6290 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0834 0.4062 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3409 -0.7069 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9213 -1.7625 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0980 0.7778 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4641 1.7532 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3128 -1.6292 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8996 -0.3618 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1652 -0.8357 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6535 -0.6032 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6794 -1.7280 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4871 -2.7593 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5525 1.7637 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9506 1.2331 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9407 -2.5157 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9813 -0.2653 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1697 -1.5280 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9727 -0.2912 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9193 0.1704 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 14 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 10 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 18 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 24 1 0 0 0 0 +M END +> +136620 + +> +0.6 + +> +1 +2 +3 + +> +21 +1 -0.23 +10 -0.15 +11 0.71 +12 -0.15 +13 -0.15 +14 0.57 +15 0.06 +16 0.15 +17 0.15 +18 0.15 +19 0.37 +2 -0.57 +20 0.15 +21 0.15 +3 -0.57 +4 -0.54 +5 0.03 +6 0.08 +7 0.12 +8 -0.18 +9 -0.15 + +> +2 + +> +5 +1 2 acceptor +1 3 acceptor +1 4 donor +6 1 5 6 7 8 11 rings +6 5 6 9 10 12 13 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000215AC00000001 + +> +52.3674 + +> +25.399 + +> +10618630 7 18409449184824860142 +10967382 1 18338516464312713474 +11132069 177 18412257367618775634 +11471102 20 18410007775470924063 +11543360 7 15575006107903162890 +11769659 78 18335698295909946890 +11806522 49 18410009978646832439 +12032990 46 18410296916811407043 +13140716 1 18123179380056151456 +14115302 16 17749681765185081207 +14178342 30 18049146788362391026 +14251717 144 18410854403587630855 +14252887 29 18130519590349238446 +14576447 43 18127400370709299455 +15196674 1 18410573959381647361 +15375462 189 18260266352173462187 +15442244 35 18121217580661025202 +16945 1 18410572877472037828 +200 152 18272646848828104415 +20201158 50 18334858341808823979 +20510252 161 18272087141543434416 +20645477 70 18411697707890144351 +20871998 184 18130221541103827637 +20871998 22 18271535195074705198 +21267235 1 18410865355738573742 +21296965 67 18411417306528364521 +21501502 16 18265056834315149608 +21501925 9 18410567384113894906 +221490 88 18046912864081707323 +2334 1 17762338419805105928 +23402539 116 18412254034692615902 +23463225 33 18411420630590289734 +23557571 272 18201445714429558188 +23559900 14 18267013969545090946 +25610 137 18409450293026714244 +2748010 2 18268142059600320596 +2871803 45 18335417941719383342 +3091708 16 8993657136973884169 +34934 24 18339916116792457487 +5104073 3 18411418371484900696 +537710 114 18336834181415357772 +7364860 26 18197496435681378336 +81228 2 18262812747978086433 +83771 10 18410012139268394983 +8809292 202 18187931719775767651 + +> +286.1 +6.92 +2.23 +0.59 +3.2 +0.88 +0 +-3.05 +-0.01 +0.17 +0 +-0.04 +-0.02 +0 + +> +619.196 + +> +155.7 + +> +2 +5 +10 + +$$$$ +134551 + -OEChem-09031415243D + + 83 89 0 1 0 0 0 0 0999 V2000 + -2.2680 -0.8827 1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5834 -1.2321 -1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3657 2.4472 0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8995 -0.6669 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7221 -0.4212 1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8517 0.3086 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4233 -1.9002 -0.5591 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7930 0.8838 0.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4155 2.5745 -0.0251 N 0 0 2 0 0 0 0 0 0 0 0 0 + 8.3701 -0.8061 -0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3015 -1.9927 0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2247 -0.9837 0.0074 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0694 0.5440 -0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9384 -3.4771 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9850 0.5052 1.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0147 -3.2064 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3059 -4.1368 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8874 -0.7256 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1492 1.2494 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7436 1.2570 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8596 0.7620 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9931 2.5828 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1094 0.2854 3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6112 2.2459 3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4669 0.3863 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5308 0.9259 -0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4160 1.4863 0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1402 2.1916 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7648 3.5668 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6180 2.3086 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8641 0.0508 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5404 -0.1700 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7689 1.8120 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8442 -1.0603 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6944 0.6517 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1734 -0.6486 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2177 3.0144 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2235 -1.5523 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0591 0.5327 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6176 -2.4372 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0116 -2.9255 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6838 -3.3472 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7086 -1.7520 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7216 1.1632 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4356 -3.7931 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3026 -3.7455 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0983 -3.1733 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8049 -3.4767 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8381 -4.1498 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2407 -5.1640 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6736 1.4641 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1540 0.5984 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0290 0.1901 3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8101 1.6738 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3484 -2.1714 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8627 3.0470 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2665 -0.7908 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0044 0.4717 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0144 0.8043 3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8101 2.6674 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3007 2.3681 4.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5083 2.8598 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0965 1.1493 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6680 1.4947 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3041 2.0534 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4231 3.0209 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2426 3.1623 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5908 3.9808 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1403 4.4205 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2386 1.2890 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1582 3.0729 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9869 2.6251 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1553 -1.1628 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2288 2.7016 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6051 2.0149 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3792 3.7175 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0896 3.5704 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0233 2.1866 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8381 1.2662 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6141 -2.8269 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3045 -1.1864 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8300 -3.6361 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4770 -4.4098 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 55 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 18 2 0 0 0 0 + 5 25 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 54 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 81 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 43 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 45 1 0 0 0 0 + 14 46 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 49 1 0 0 0 0 + 17 50 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 53 1 0 0 0 0 + 22 29 1 0 0 0 0 + 22 30 1 0 0 0 0 + 22 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 23 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 24 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 32 1 0 0 0 0 + 26 63 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 33 1 0 0 0 0 + 27 64 1 0 0 0 0 + 28 65 1 0 0 0 0 + 28 66 1 0 0 0 0 + 29 67 1 0 0 0 0 + 29 68 1 0 0 0 0 + 29 69 1 0 0 0 0 + 30 70 1 0 0 0 0 + 30 71 1 0 0 0 0 + 30 72 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 34 1 0 0 0 0 + 32 73 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 74 1 0 0 0 0 + 33 75 1 0 0 0 0 + 34 36 2 0 0 0 0 + 34 40 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 39 2 0 0 0 0 + 36 38 1 0 0 0 0 + 37 76 1 0 0 0 0 + 37 77 1 0 0 0 0 + 37 78 1 0 0 0 0 + 38 41 2 0 0 0 0 + 39 79 1 0 0 0 0 + 40 42 2 0 0 0 0 + 40 80 1 0 0 0 0 + 41 42 1 0 0 0 0 + 41 82 1 0 0 0 0 + 42 83 1 0 0 0 0 +M END +> +134551 + +> +1 + +> +2 +10 +9 +11 +3 +5 +7 +12 +6 +4 +8 +1 + +> +40 +1 -0.56 +10 0.03 +11 0.3 +12 0.86 +13 0.36 +15 0.64 +16 0.3 +18 0.57 +19 0.57 +2 -0.68 +25 0.57 +26 0.2 +27 0.41 +28 0.27 +3 -0.57 +31 -0.17 +32 -0.29 +33 0.18 +34 0.03 +35 -0.18 +37 0.27 +38 -0.15 +39 -0.3 +4 -0.57 +40 -0.15 +41 -0.15 +42 -0.15 +5 -0.57 +54 0.37 +55 0.4 +6 -0.66 +7 -0.66 +73 0.15 +79 0.15 +8 -0.73 +80 0.15 +81 0.27 +82 0.15 +83 0.15 +9 -0.81 + +> +8 + +> +19 +1 1 acceptor +1 10 cation +1 10 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 8 donor +1 9 cation +3 21 23 24 hydrophobe +3 22 29 30 hydrophobe +5 1 6 12 15 19 rings +5 10 35 36 38 39 rings +5 7 11 14 16 17 rings +6 27 31 33 34 35 36 rings +6 34 36 38 40 41 42 rings +6 6 7 11 12 13 18 rings +6 9 26 27 28 31 32 rings + +> +42 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00020D9700000002 + +> +179.7094 + +> +96.889 + +> +10 15 9511463337813017710 +10554248 39 15140948548969725618 +11007060 377 18334582360543905570 +11062273 23 15841003174273706131 +117089 54 18047194334932989907 +12106331 60 17346326964444977340 +12166972 35 18272931639688983608 +12645989 146 18335423452510688116 +13560911 43 18334292102053041394 +13636023 20 18261667100439163312 +13690498 29 18337104661719239975 +13782708 43 18342173418348232270 +13811026 1 18409443688084574078 +14068700 675 17203604913256825305 +14118638 360 18272939353734303984 +14340393 91 18409728477942353953 +15064986 266 18408606955519743765 +15082195 135 17896323682801171636 +15183329 4 18261388927917645842 +15328829 1 17989204868028847940 +15361156 5 17749401347224117004 +15448158 6 17911232042804175263 +19304152 47 16082212862718718261 +19958102 18 18409162234013078903 +21033650 10 17676200248066020105 +21223535 225 16081360822082699878 +21756936 100 16877949283199600401 +22393880 68 18260540125983381331 +23559900 14 18412256268091395289 +3504750 166 17983867688100075104 +4015057 19 18262248810588564304 +4098825 35 18408321060388845245 +42767 28 18260820514671294603 +437795 70 17603863386279489348 +439807 62 18342178916149581411 +484985 159 18060707187061773763 +497634 4 18341617022852839617 +5028188 123 17916606246019757604 +5080951 261 16343138013954917121 +508706 21 17240205421714775644 +513532 50 18261662749927378088 +531348 171 18260829254649809539 +57527295 17 17822003182084347088 +6086070 43 18187918474650547232 +70634741 139 18412824698607812762 +77296 10 18410011065642667836 + +> +810.09 +21.71 +4.28 +2.07 +28.73 +2.06 +-1.81 +11.41 +9.23 +-3.25 +0.94 +-3.72 +-1.35 +0.13 + +> +1798.398 + +> +428.2 + +> +2 +5 +10 + +$$$$ +131204 + -OEChem-09031415243D + + 33 32 0 1 0 0 0 0 0999 V2000 + 1.1437 -2.2261 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2891 2.1521 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2801 -1.1191 1.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0648 -0.2478 -1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9940 0.5350 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2639 -0.0675 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9239 -0.8193 -0.5106 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0633 1.4669 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2753 -0.4776 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8706 -0.4650 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1740 -0.5078 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0878 1.0294 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3980 0.3094 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8311 0.4371 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5553 -0.5996 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3495 1.8143 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6907 1.7733 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4692 -1.5559 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2404 0.0242 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8993 -0.2170 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8520 -0.0019 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0313 -1.5446 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2311 -0.1516 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8291 0.9825 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1856 2.0996 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8320 0.9170 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3154 -2.4755 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3087 -0.7545 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1847 0.7070 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4692 2.1206 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9689 1.4842 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1024 -0.0164 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7211 0.1799 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 14 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 +M END +> +131204 + +> +0.8 + +> +1 +97 +34 +79 +81 +101 +86 +74 +96 +42 +75 +31 +55 +68 +9 +54 +19 +100 +70 +12 +69 +102 +98 +77 +66 +103 +36 +32 +11 +35 +10 +20 +58 +67 +44 +51 +82 +73 +29 +53 +63 +94 +4 +38 +41 +65 +90 +87 +21 +27 +48 +72 +8 +59 +14 +52 +71 +64 +39 +60 +17 +23 +92 +47 +3 +88 +80 +40 +13 +89 +99 +5 +33 +2 +25 +56 +24 +37 +46 +62 +85 +30 +57 +16 +76 +43 +91 +26 +61 +7 +6 +49 +93 +28 +84 +15 +50 +18 +95 +45 +78 +83 +22 + +> +14 +1 -0.68 +11 0.57 +12 0.3 +14 0.28 +2 -0.68 +24 0.37 +27 0.4 +3 -0.57 +30 0.4 +33 0.4 +4 -0.68 +5 -0.73 +7 0.34 +8 0.28 + +> +7 + +> +9 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 donor +3 6 9 10 hydrophobe + +> +14 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0002008400000001 + +> +23.3404 + +> +45.68 + +> +11543360 7 18060702810020372933 +12138202 97 17968676989310350219 +124424 183 17458347403293853648 +12500047 106 16298677160603025307 +12932764 1 17822023011731957443 +13675066 3 9799694788107356599 +13705890 14 16343707590926194364 +13922767 16 17749665208059437104 +14251717 144 18342454850539047261 +14252887 29 11527946746557923308 +15775835 57 17168152234075357979 +16945 1 18338526239616022874 +18186145 218 18260839193431083249 +18915474 69 17632571673988483359 +19422 9 17203618055756199045 +20606313 2 18408882949200793589 +21499 59 18339926020907842981 +21524375 3 18410012182392329768 +21639500 275 18410007753991092109 +22096605 113 18410293622777193449 +22892500 29 17676482848001817980 +23402539 116 18200875067541424736 +23402655 69 18199194996742299269 +23557571 272 17274533214052439129 +23598291 2 17699017180052648071 +2748010 2 18121241988943947712 +3060560 45 18412267216205691046 +3248919 1 18340774749716855195 +3286 77 18187355485467036932 +53428517 58 18272650160369124487 +548570 60 17022618680706225109 +581208 293 18272087184245024701 +633830 44 18339375088600073873 +7832392 63 17839474288452981177 + +> +259.66 +7.53 +1.6 +1.24 +8.05 +0.18 +-0.12 +1.22 +2.43 +-1.41 +0.05 +0.04 +-0.23 +-0.17 + +> +491.235 + +> +160.7 + +> +2 +5 +10 + +$$$$ +126941 + -OEChem-09031415243D + + 55 57 0 1 0 0 0 0 0999 V2000 + 6.6948 -0.3640 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0713 2.2752 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5447 -0.1271 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2195 -4.4354 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7129 -3.2077 2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2037 3.0043 0.4138 N 0 0 3 0 0 0 0 0 0 0 0 0 + 3.7291 0.6932 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9019 0.7691 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6940 -0.5736 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5686 -2.4846 -1.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1941 -2.5150 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 -0.5693 2.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4550 -4.4229 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0924 0.2330 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3888 -0.9118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8319 2.6776 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5906 -2.2029 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9858 2.8117 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8821 2.0337 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3275 1.6911 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2225 2.1543 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0844 2.8791 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3769 -0.1094 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1346 1.8323 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2725 2.5571 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4154 1.3764 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8464 3.5500 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9106 -3.2966 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3129 0.7122 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2826 -0.5165 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1834 -1.2067 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7965 -1.2314 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0538 -3.0753 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7388 1.0833 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2059 -0.5609 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4586 -1.1542 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8007 -2.5956 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5185 -1.9915 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0431 0.1981 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9031 3.4144 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4689 3.1795 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7399 1.9851 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5121 3.2833 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5778 1.4582 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8376 2.7170 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9141 3.7304 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4056 4.5128 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7815 2.8552 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9263 1.1749 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8808 -0.5696 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4373 -5.1528 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2843 -1.1083 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2775 0.1910 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8250 -4.9084 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3663 -4.8869 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 1 50 1 0 0 0 0 + 2 20 2 0 0 0 0 + 3 23 2 0 0 0 0 + 4 28 1 0 0 0 0 + 4 51 1 0 0 0 0 + 5 28 2 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 30 2 0 0 0 0 + 9 29 1 0 0 0 0 + 9 31 2 0 0 0 0 + 10 31 1 0 0 0 0 + 10 33 2 0 0 0 0 + 11 32 2 0 0 0 0 + 11 33 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 52 1 0 0 0 0 + 12 53 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 54 1 0 0 0 0 + 13 55 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 22 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 25 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 26 29 2 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 32 1 0 0 0 0 +M END +> +126941 + +> +1 + +> +1 +69 +111 +114 +156 +140 +74 +139 +4 +60 +78 +95 +103 +134 +85 +23 +11 +99 +112 +133 +9 +123 +122 +129 +137 +22 +36 +120 +43 +24 +144 +71 +81 +113 +68 +97 +29 +158 +17 +121 +62 +157 +142 +107 +44 +130 +87 +56 +141 +28 +98 +102 +63 +86 +5 +162 +83 +41 +155 +126 +154 +73 +149 +117 +30 +55 +61 +148 +40 +42 +163 +39 +150 +100 +127 +10 +7 +138 +110 +2 +34 +128 +67 +19 +32 +52 +14 +48 +33 +72 +91 +37 +104 +125 +70 +90 +35 +106 +88 +8 +105 +59 +108 +79 +143 +92 +27 +82 +101 +13 +25 +53 +76 +20 +57 +151 +119 +118 +15 +50 +47 +131 +146 +96 +64 +49 +51 +147 +77 +31 +58 +132 +3 +16 +136 +80 +160 +89 +135 +161 +12 +38 +65 +145 +94 +116 +153 +18 +75 +46 +66 +93 +84 +21 +26 +6 +45 +159 +124 +152 +54 +115 +109 + +> +44 +1 -0.65 +10 -0.62 +11 -0.62 +12 -0.9 +13 -0.9 +14 0.36 +16 0.1 +17 0.06 +18 0.51 +19 0.09 +2 -0.57 +20 0.54 +21 -0.15 +22 -0.15 +23 0.66 +24 -0.15 +25 -0.15 +26 0.17 +27 0.37 +28 0.66 +29 0.16 +3 -0.57 +30 0.31 +31 0.62 +32 0.41 +33 0.72 +39 0.37 +4 -0.65 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +49 0.15 +5 -0.57 +50 0.5 +51 0.5 +52 0.4 +53 0.4 +54 0.4 +55 0.4 +6 -0.84 +7 -0.73 +8 -0.62 +9 -0.62 + +> +10 + +> +16 +1 1 acceptor +1 12 donor +1 13 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 donor +1 8 acceptor +3 1 3 23 anion +3 4 5 28 anion +4 10 11 13 33 cation +6 10 11 30 31 32 33 rings +6 16 19 21 22 24 25 rings +6 8 9 26 29 30 31 rings + +> +33 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +24 + +> +0001EFDD00000001 + +> +110.3459 + +> +81.358 + +> +10074138 170 17129022659874941968 +10169797 241 18201998855083948306 +10622 236 18189330187287422298 +10928967 22 18271240637675109975 +117089 54 18194411219324239399 +11796584 16 18271530771786378700 +12422481 6 16845307037369585493 +12633257 1 14978844375753649257 +13103583 49 17702683166974245793 +14480069 147 18186807937108239819 +14950920 106 16845015744382336225 +15250474 111 18264488378403474498 +15320291 9 18048589326808630931 +15669420 48 16517107308961584244 +15728490 83 18337673023151996187 +17909252 39 18411412934399506978 +18393751 57 10519705644425683565 +20775530 9 18342457079648192605 +21599406 157 17530966865243796390 +25222932 49 18342165679814151748 +2748736 6 9079122124424464982 +2838139 119 11242244207879267612 +3383291 50 17488449803308148581 +3737641 26 18200030780119188465 +437795 163 18408600332928574154 +439807 62 18260267425856977691 +463206 1 18050845520894988608 +474113 269 17630325466977261007 +484985 159 18412829071591414817 +50009960 94 18119778410593626690 +5104073 3 17917424298780723128 +6201320 221 16690464194269885679 +6201460 15 18116703024383108290 +6431902 208 18410284813841493338 +7970288 3 18266174131518692355 + +> +609.93 +16.75 +5.53 +2.21 +10.56 +3.64 +0.55 +17.57 +1.4 +-1.98 +-2.8 +1.02 +0.21 +-1.81 + +> +1309.094 + +> +331.9 + +> +2 +5 +10 + +$$$$ +121928 + -OEChem-09031415243D + + 48 49 0 1 0 0 0 0 0999 V2000 + -2.0219 -0.4814 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9535 1.7516 -1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5900 1.8245 1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7529 -0.5356 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8084 -3.0387 -1.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0792 -4.6757 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4535 0.4270 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8965 1.1962 -0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4903 -0.1555 -0.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6212 -1.0424 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5441 0.8722 1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8697 2.3178 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2678 -2.5062 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2856 1.9181 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7066 3.8335 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4758 -3.3214 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7788 0.3971 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0740 -0.0564 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2237 0.8969 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5691 1.3190 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7587 -0.9405 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1617 1.9913 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4241 -0.2017 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4798 -0.9459 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8514 0.9334 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4639 -2.6363 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0218 2.3151 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5317 2.2635 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3913 0.8273 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6872 4.1105 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8842 4.2564 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3863 4.3037 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8818 -2.9502 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2639 -3.3104 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9042 0.4564 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5861 1.3937 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5188 -2.9277 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2602 -1.0713 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9226 -0.1445 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9730 1.8930 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3437 0.9895 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8693 -5.1674 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3544 2.3397 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7806 1.3466 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4786 1.0033 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7692 -1.2220 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7146 -1.0641 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1034 -1.6737 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 42 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 +M END +> +121928 + +> +0.8 + +> +2 +63 +44 +39 +42 +30 +19 +52 +60 +4 +62 +50 +28 +13 +61 +49 +43 +29 +36 +22 +59 +20 +26 +25 +53 +12 +33 +40 +16 +6 +23 +38 +58 +17 +57 +54 +51 +56 +18 +15 +48 +55 +24 +11 +34 +1 +31 +45 +64 +35 +32 +5 +41 +14 +46 +47 +10 +7 +3 +27 +9 +37 +8 +21 + +> +20 +1 -0.56 +10 0.28 +11 0.56 +12 0.56 +13 0.28 +16 0.28 +17 0.28 +19 0.27 +2 -0.56 +20 0.27 +21 0.27 +3 -0.56 +37 0.4 +4 -0.56 +42 0.4 +5 -0.68 +6 -0.68 +7 -0.81 +8 0.28 +9 0.28 + +> +8.2 + +> +12 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 cation +3 12 14 15 hydrophobe +5 1 8 9 10 11 rings +5 2 3 8 11 12 rings + +> +21 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001DC4800000002 + +> +60.7568 + +> +61.645 + +> +10411042 1 17905609152813011251 +11056379 131 18337965600909167774 +11101153 10 17903078069094181692 +11265709 11 18048884283950739011 +11357001 24 18339082712637819126 +11405975 8 18409725133143921170 +12107183 9 18119238473217031634 +12500047 106 18341326717634196064 +12523318 42 18268414893466997986 +12616971 3 17385443229212521308 +12643181 29 18268435634371005086 +12788726 201 18337935887977656963 +13004483 165 18123469650767577543 +13052359 8 18408604777570644975 +13140716 1 18124041392740346715 +13583140 156 17846210103633872928 +13955234 65 17545050299515606537 +14178342 30 18408328804526324374 +14508225 48 18125708239572603487 +14844126 61 18263926703417725802 +15042514 8 18336834203227927707 +15230672 131 18119821218891952886 +15842332 3 17751099083355502444 +17093844 174 18343295973630832776 +17539 30 18268984457311378183 +17844677 252 18340211903570915196 +17980427 26 17763171450060512437 +200 152 11023811878068095308 +20101258 96 18193284219799670088 +20645477 56 18412829062463429428 +20645477 70 16558475167716478724 +21065198 57 18411136936033508152 +21426921 1 18337953497474698670 +21650355 55 18194406812450020507 +22224240 67 18342185415131322617 +23402539 116 18341886407681066413 +23419403 2 17201628081733924723 +23557571 272 18272375304079591356 +23559900 14 18267573792461718432 +23598288 3 18042140888805579721 +2748010 2 17976010603598579311 +283562 15 18263074582249200818 +3091708 16 9055603600923880267 +3759504 43 18411416172414275500 +4214541 1 18411699903092828676 +4409770 3 18334851766941997999 +532947 4 17836652924689550334 +559249 180 18339073792803115626 +5924683 9 18336543919362846818 +59755656 520 18337666412875177956 +633830 44 17699856111630048253 +77188 2 17833551580402225071 +81228 2 18269571588020300875 +9981440 41 18191874418360152881 + +> +391.97 +10.63 +4.53 +0.94 +25.74 +4.2 +-0.03 +-5.58 +-0.95 +-7.21 +-0.16 +-0.48 +0.05 +0.37 + +> +790.817 + +> +232.3 + +> +2 +5 +10 + +$$$$ +115244 + -OEChem-09031415243D + + 23 23 0 1 0 0 0 0 0999 V2000 + 1.6324 0.5175 1.1241 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.5368 -0.6414 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9177 -0.6311 0.0346 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.2744 -0.0218 -0.7205 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3405 0.4771 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0990 1.4488 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1020 1.7674 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0510 -0.9674 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5462 -1.8986 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6128 -0.0506 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3541 -0.5278 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7215 0.4188 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3881 0.3289 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5771 1.6067 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7578 2.1319 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7316 2.5524 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0374 2.1360 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9000 -1.3421 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3377 -0.0669 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6921 -1.7361 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4495 -2.2888 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1509 -2.6201 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2007 -1.6698 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 +M CHG 2 1 -1 3 1 +M END +> +115244 + +> +0.4 + +> +1 +2 +3 + +> +8 +1 -0.9 +10 0.91 +2 -0.9 +3 -1.01 +4 0.4 +5 0.5 +8 0.5 +9 0.5 + +> +2 + +> +5 +1 1 acceptor +1 2 acceptor +1 3 cation +3 1 2 10 anion +5 3 4 5 6 7 rings + +> +10 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001C22C00000001 + +> +30.569 + +> +25.425 + +> +12423570 1 10276773415627226053 +13024252 1 12468650433945813596 +137420 1 12294279860060167861 +16945 1 17987799601050875413 +18185500 45 18042696180790127314 +21040471 1 18049720715719580892 +241688 4 18412544292866630953 +24536 1 18265342891636882158 +29004967 10 17984128529294324407 +369184 2 16200144361845377110 +5084963 1 18270686363465799304 +54338 74 18261100906999553257 + +> +189.08 +2.47 +1.76 +1.13 +1.11 +0.03 +0.06 +-0.5 +-0.26 +-0.66 +0.13 +-0.13 +0 +-0.09 + +> +373.209 + +> +115 + +> +2 +5 +10 + +$$$$ +115163 + -OEChem-09031415243D + + 63 65 0 1 0 0 0 0 0999 V2000 + 1.1389 1.1139 0.4864 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8700 -3.1158 -0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9223 -1.0411 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5729 -1.4925 1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0927 -0.8052 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3573 0.8841 -1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0954 -1.2606 0.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1652 -1.0619 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4665 -0.4520 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0803 -0.5185 1.3113 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6531 0.9743 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8280 -0.5259 -0.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1219 -1.5550 0.8679 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9702 -2.2128 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9006 1.8407 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5032 1.4785 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1936 -1.0792 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3128 -0.8974 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5231 -0.1414 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6798 -0.3234 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5103 0.9622 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7913 1.0925 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4133 2.2150 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2579 2.1284 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2682 -1.5382 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4204 1.0610 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5746 0.3962 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9375 2.4169 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5531 1.2912 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6195 0.1660 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8426 -0.5044 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5466 -0.7469 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4700 -2.2128 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7078 2.9004 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2674 1.5403 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9428 1.7555 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2628 2.5179 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5656 1.4530 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3695 0.8741 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4213 -1.1145 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5328 0.1746 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7742 -1.0541 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6473 -1.0333 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5697 -0.5941 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5364 0.5752 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3072 1.2440 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8312 1.4089 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5136 1.0863 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7887 3.0640 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3688 2.4412 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2578 3.1123 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3009 1.9221 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7068 -1.5211 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2454 -2.5855 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5413 2.9221 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5601 2.2954 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1095 3.0840 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7134 1.9562 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1380 0.3552 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1353 1.7544 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2991 -0.7939 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2129 -0.0538 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2774 0.6450 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 17 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 25 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 27 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 18 2 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 30 1 0 0 0 0 + 28 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 30 63 1 0 0 0 0 +M END +> +115163 + +> +1 + +> +1 +85 +77 +15 +27 +65 +44 +33 +57 +23 +61 +64 +22 +95 +83 +62 +16 +52 +17 +42 +53 +63 +70 +76 +37 +19 +34 +45 +28 +86 +20 +43 +5 +91 +99 +8 +35 +24 +26 +3 +69 +58 +46 +72 +54 +51 +97 +18 +96 +78 +79 +7 +60 +73 +13 +71 +98 +59 +75 +21 +67 +10 +36 +93 +25 +100 +66 +55 +41 +31 +84 +29 +68 +50 +47 +4 +82 +88 +92 +30 +90 +94 +89 +11 +56 +48 +39 +87 +74 +80 +9 +49 +40 +81 +38 +32 +2 +12 +14 +6 + +> +22 +1 -0.45 +10 0.44 +11 0.23 +12 0.36 +13 0.34 +14 0.58 +17 0.66 +18 0.44 +19 0.37 +2 -0.57 +20 0.37 +25 0.56 +26 0.06 +27 0.66 +3 -0.43 +4 -0.57 +40 0.06 +5 -0.43 +6 -0.57 +7 -0.59 +8 -0.74 +9 -0.79 + +> +10.2 + +> +9 +1 2 acceptor +1 4 acceptor +1 6 acceptor +3 11 15 16 hydrophobe +3 8 9 18 cation +4 26 28 29 30 hydrophobe +4 7 10 13 14 rings +7 1 7 10 11 12 13 14 rings +7 9 19 20 21 22 23 24 rings + +> +30 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001C1DB00000001 + +> +72.795 + +> +49.404 + +> +10 15 16877948243168037996 +10066227 112 18130783460545036313 +10692045 39 13623521347394723918 +10906281 52 18410018710547733315 +11135609 187 18343020030081388938 +11456790 92 17603574224166042896 +12166972 35 8070022281360259510 +13533116 47 15719659971626181250 +13782708 43 10952047848996697642 +13914758 101 12463577261958201971 +14251764 18 18410292532330065559 +14790565 3 18412544318583661057 +14840074 17 18334858316012406349 +14849402 71 18335986466888956133 +14856354 85 17530687632567295219 +15064981 194 18045801223998485358 +15183329 4 18342460347965473365 +1601671 61 18341889658971445479 +16994733 274 18260828189461426057 +20567600 75 15338841945275112949 +21298829 104 18261958556962665436 +21304303 64 17821731654125403773 +21521721 280 18411136948427696040 +23559900 14 17846205700617343961 +23569943 247 9078304135451291044 +24771293 8 18339633568733734612 +3383291 50 9079113354191456852 +350125 39 18411976975190445744 +397830 11 15357988901112168992 +4340502 62 16081367441049503658 +437815 12 15267339626099801739 +59682541 52 16415207758887335230 +59755656 215 16702024145014489478 +6328613 192 18343021082148241089 + +> +576.95 +22.04 +2.49 +1.48 +2.85 +0.25 +0.19 +-12.93 +0.25 +0.36 +0.23 +0.35 +-0.3 +-0.97 + +> +1172.094 + +> +339.3 + +> +2 +5 +10 + +$$$$ +108107 + -OEChem-09031415243D + + 36 37 0 0 0 0 0 0 0999 V2000 + 5.2794 -1.9997 -0.9050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1552 1.0107 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5069 -1.2314 0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7843 -0.9051 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0699 -0.7840 -0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2671 1.6759 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8764 -3.0558 0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1182 2.5837 0.7089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3962 0.7377 -0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1750 -0.4083 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1342 -1.4430 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6911 0.3871 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6090 -0.2599 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3747 0.2925 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8028 -1.7201 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9072 0.0727 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9328 1.4962 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6572 1.3472 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5750 0.7002 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0991 1.5038 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9923 0.6039 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4043 -0.6042 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3186 -1.8235 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2646 -2.2939 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3523 0.2752 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2060 -0.8788 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2440 -1.9099 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0649 1.9733 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9188 0.8226 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8510 2.2515 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7608 -3.5404 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0364 -3.6051 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5949 3.4496 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1817 2.6512 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9671 -0.0884 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7912 1.6387 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 17 1 0 0 0 0 + 6 21 2 0 0 0 0 + 7 15 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 2 0 0 0 0 + 18 20 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 29 1 0 0 0 0 + 20 30 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +> +108107 + +> +0.8 + +> +1 +34 +13 +24 +38 +43 +12 +36 +37 +18 +22 +9 +16 +40 +42 +39 +33 +32 +35 +10 +47 +41 +31 +14 +26 +48 +21 +2 +29 +46 +25 +11 +5 +30 +3 +44 +19 +15 +27 +4 +28 +6 +20 +7 +45 +23 +8 +17 + +> +34 +1 -0.18 +10 -0.14 +11 0.39 +12 -0.15 +13 -0.15 +14 0.4 +15 0.56 +16 0.54 +17 0.41 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.41 +22 0.49 +25 0.15 +26 0.15 +27 0.37 +28 0.15 +29 0.15 +3 -0.49 +30 0.15 +31 0.4 +32 0.4 +33 0.4 +34 0.4 +35 0.4 +36 0.4 +4 -0.7 +5 -0.62 +6 -0.62 +7 -0.85 +8 -0.9 +9 -0.9 + +> +5 + +> +10 +1 2 acceptor +1 3 donor +1 5 acceptor +1 7 donor +1 8 cation +1 8 donor +1 9 donor +3 6 9 21 cation +6 10 12 13 18 19 20 rings +6 5 6 14 17 21 22 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +54 + +> +0001A64B00000001 + +> +74.4109 + +> +50.792 + +> +10066227 112 18187086195703279732 +10835480 77 18340484582101312280 +11089746 13 17989203772047256984 +12596602 18 13334741210976154957 +13533116 47 17917431978487728514 +13544592 145 18408046212652388246 +14848160 23 12247679361671640125 +15003188 100 18337100268099272989 +15183329 4 18343584014457394055 +1601671 61 17603865598113267325 +17349148 13 13326580695345355307 +17780758 139 11602816887941442927 +18222031 100 14261636131820380490 +19489759 90 14979961358980824259 +200 152 17418379103235986587 +20281389 69 18040996254351781121 +20832881 197 18337392643502741586 +21033648 29 18262512701758012425 +21279426 13 18410016502871168070 +21421861 104 17677033678285745282 +221357 26 18342171137858248525 +2215653 11 18271812311171280958 +22289505 5 18342740736958860708 +23198884 109 17989202638803346117 +23402539 116 17918276445998014969 +23402655 69 18343863337718825439 +23559900 14 18271525385775362264 +2838139 119 18273213089001027969 +293599 30 18260547822828655987 +29717793 49 17632583717124344846 +3004659 81 18261679186662094310 +335352 9 18410295796553086254 +3459 83 18059017176832319687 +38695281 34 18272933791446623439 +5104073 3 18188205502312811162 +5385378 56 18115027386268546395 +59124914 9 18337110069087918529 +59755656 215 18262238807050334926 +59755656 520 18409731760189379059 +6328613 192 18262806284443053444 +633830 44 18335975454254900471 +9996256 80 18410577331749198123 + +> +413.88 +16.47 +2.32 +1.03 +3.31 +0.55 +-0.22 +-5.09 +-3.78 +-1.09 +0.49 +1.28 +0.04 +1.03 + +> +873.544 + +> +232.2 + +> +2 +5 +10 + +$$$$ +107751 + -OEChem-09031415243D + + 50 51 0 1 0 0 0 0 0999 V2000 + -4.7614 0.0145 -0.0041 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0127 -0.4959 1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5994 -2.1333 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4443 -3.9457 1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7096 -0.4252 -2.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9642 -1.7099 0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9673 0.4312 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9405 1.8492 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2627 0.0856 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5524 2.3694 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6626 -0.6218 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1203 3.0814 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0252 2.1264 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5674 -2.8318 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4030 3.5625 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3079 2.6076 2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9968 3.3256 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 -3.0435 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9704 -0.3091 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0245 -2.2682 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6079 -1.1970 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3637 -0.4280 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7952 -1.4410 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9561 0.0297 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3380 -0.4455 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4986 1.0253 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6896 0.7876 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1581 0.3844 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5380 1.8970 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4304 2.5486 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1474 -0.8919 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4182 0.8280 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7212 -1.7362 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3321 3.2685 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5018 1.5791 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0274 -3.7216 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9230 -2.6981 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9405 4.1199 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7699 2.4244 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 3.6993 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4165 -2.1795 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2983 -3.2598 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6633 0.5073 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4220 -1.2563 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0585 -0.6307 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5226 -2.3971 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8097 0.2264 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4859 -0.6301 -3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7728 1.9856 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1116 1.5631 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 19 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 24 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 47 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 50 1 0 0 0 0 +M END +> +107751 + +> +1.2 + +> +2 +402 +711 +535 +366 +24 +770 +612 +258 +583 +558 +175 +376 +588 +439 +661 +657 +316 +67 +446 +194 +27 +318 +369 +235 +330 +82 +563 +319 +61 +325 +50 +445 +748 +655 +177 +199 +490 +544 +283 +125 +346 +73 +83 +447 +772 +434 +398 +128 +339 +622 +524 +198 +6 +143 +265 +666 +310 +591 +40 +295 +547 +562 +505 +560 +523 +248 +372 +9 +561 +530 +541 +603 +693 +314 +663 +111 +298 +244 +70 +26 +99 +453 +736 +641 +78 +380 +192 +34 +455 +477 +1 +457 +124 +100 +158 +178 +33 +269 +462 +654 +307 +7 +230 +275 +708 +81 +156 +782 +781 +616 +277 +98 +12 +571 +673 +137 +742 +333 +649 +151 +212 +608 +503 +56 +293 +69 +23 +606 +397 +146 +11 +694 +171 +611 +704 +49 +141 +251 +399 +539 +5 +8 +596 +714 +502 +699 +197 +79 +153 +35 +432 +684 +589 +126 +219 +671 +38 +585 +635 +404 +529 +211 +19 +122 +328 +65 +390 +564 +567 +46 +395 +384 +22 +579 +363 +465 +39 +161 +109 +60 +334 +485 +370 +200 +342 +29 +134 +267 +105 +368 +208 +254 +458 +28 +121 +16 +364 +268 +389 +383 +475 +280 +25 +247 +241 +107 +557 +113 +617 +148 +164 +103 +312 +435 +201 +537 +21 +276 +754 +88 +193 +650 +629 +210 +451 +118 +550 +188 +582 +84 +136 +272 +231 +173 +207 +776 +426 +311 +3 +80 +653 +746 +717 +278 +279 +499 +52 +509 +57 +287 +62 +519 +17 +337 +632 +573 +215 +646 +628 +601 +181 +394 +157 +448 +427 +549 +59 +441 +491 +149 +238 +407 +286 +37 +133 +250 +437 +745 + +> +38 +1 -0.37 +10 -0.14 +11 0.57 +12 -0.15 +13 -0.15 +14 0.36 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.66 +19 0.65 +2 -0.57 +20 0.42 +21 -0.14 +22 0.06 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +3 -0.43 +33 0.37 +34 0.15 +35 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.57 +50 0.15 +6 -0.73 +7 0.06 +8 0.14 +9 0.23 + +> +12 + +> +6 +1 2 acceptor +1 4 acceptor +1 6 donor +4 1 7 8 9 hydrophobe +6 10 12 13 15 16 17 rings +6 21 23 24 25 26 27 rings + +> +27 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001A4E700000002 + +> +57.4497 + +> +30.446 + +> +10498660 4 18335435590167393902 +11135609 187 18334294284065453365 +11408170 132 18190435244598634621 +12166972 35 17823966836932536874 +13122387 1 18338815484758277632 +1361 2 17917712434818465486 +13617811 41 18040710398983689789 +14931854 50 18337966618679052980 +15322687 12 18188211012887758996 +15328829 1 17775016670095845457 +16989378 47 17986931116547792103 +17492 54 18334022708982572008 +1813 80 17845920845955064487 +19026451 147 18341324501346974022 +19311894 1 17262176731182330214 +19319366 153 18260820480159211635 +20775438 99 17842250826038636543 +2132832 1 17755004312091854522 +23559900 14 18267302225869395853 +3534868 343 17976249141761494855 +437795 51 18335426811581243083 +469060 322 17027452206968066018 +484989 97 18189064251296881035 +6669772 16 18267009747091091989 +70251023 43 18055077566588409742 + +> +531.04 +11.86 +4.44 +2.22 +17.86 +0.77 +0.54 +-3.39 +10.36 +-3.63 +-2.84 +-0.97 +-0.42 +-0.05 + +> +1085.573 + +> +306.1 + +> +2 +5 +10 + +$$$$ +107715 + -OEChem-09031415243D + + 86 93 0 1 0 0 0 0 0999 V2000 + -1.6321 2.4252 -0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3755 1.2543 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9489 -0.4647 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4747 0.0555 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6574 -0.6392 -1.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0465 0.6569 -0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1518 1.9323 0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4057 -2.5536 0.5609 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1228 0.8800 -0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0768 -0.5271 0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9534 2.6752 0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7388 1.7647 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9998 1.5015 -0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9558 3.8633 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2793 -0.1127 -0.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4248 -0.2525 0.5206 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6465 -1.8042 0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0643 2.7499 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0376 0.4336 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4506 4.1448 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9897 -0.5914 -0.0151 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2252 0.2624 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4081 0.6266 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5871 2.2275 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2764 -2.0735 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9035 -2.3733 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6989 0.5370 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0036 -1.4476 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8581 -0.1418 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9089 -0.1459 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0917 -1.5003 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4879 3.2753 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7954 2.8839 -2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5484 -4.0001 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1433 0.4564 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8017 1.8983 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0533 -2.4707 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4486 -1.7174 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2563 1.8047 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0545 2.5125 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1844 -2.5786 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8799 -3.2953 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1585 -3.5276 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8541 -4.2441 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9934 -4.3602 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1329 3.0597 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4045 4.7215 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5413 3.6103 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6313 -0.2874 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1951 -0.1327 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8588 -1.9167 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0736 2.7136 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0887 2.3416 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8150 4.6952 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6867 4.7290 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6943 -0.4681 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4611 0.2614 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0036 1.3038 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1666 1.5242 -2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3705 -2.6397 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4751 -2.2645 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4060 1.2544 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1428 -3.3824 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6927 -2.4290 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0234 -1.8468 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9424 -1.3175 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3803 1.9820 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4035 2.8208 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7625 3.8101 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1402 4.0205 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5597 2.1506 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4884 3.3874 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2602 3.6397 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2415 -4.4311 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8924 -4.2505 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5933 -4.5106 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9106 2.5076 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0306 -2.6004 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0783 -0.3966 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2185 2.2884 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0958 3.5705 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3011 -1.9953 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9974 -3.2115 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0373 -3.6299 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7255 -4.8928 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7500 -5.1017 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 67 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 23 2 0 0 0 0 + 5 29 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 62 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 79 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 46 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 47 1 0 0 0 0 + 14 48 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 49 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 50 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 52 1 0 0 0 0 + 18 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 20 55 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 29 1 0 0 0 0 + 21 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 24 32 1 0 0 0 0 + 24 33 1 0 0 0 0 + 24 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 25 61 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 27 30 2 0 0 0 0 + 27 36 1 0 0 0 0 + 28 37 1 0 0 0 0 + 28 65 1 0 0 0 0 + 28 66 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 35 1 0 0 0 0 + 31 38 2 0 0 0 0 + 32 68 1 0 0 0 0 + 32 69 1 0 0 0 0 + 32 70 1 0 0 0 0 + 33 71 1 0 0 0 0 + 33 72 1 0 0 0 0 + 33 73 1 0 0 0 0 + 34 74 1 0 0 0 0 + 34 75 1 0 0 0 0 + 34 76 1 0 0 0 0 + 35 39 2 0 0 0 0 + 36 40 2 0 0 0 0 + 36 77 1 0 0 0 0 + 37 41 2 0 0 0 0 + 37 42 1 0 0 0 0 + 38 78 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 80 1 0 0 0 0 + 40 81 1 0 0 0 0 + 41 43 1 0 0 0 0 + 41 82 1 0 0 0 0 + 42 44 2 0 0 0 0 + 42 83 1 0 0 0 0 + 43 45 2 0 0 0 0 + 43 84 1 0 0 0 0 + 44 45 1 0 0 0 0 + 44 85 1 0 0 0 0 + 45 86 1 0 0 0 0 +M END +> +107715 + +> +1 + +> +1 +42 +31 +11 +25 +38 +23 +14 +32 +33 +24 +39 +30 +10 +5 +36 +37 +28 +7 +20 +22 +41 +40 +4 +12 +3 +34 +15 +6 +2 +17 +16 +35 +18 +19 +13 +9 +21 +26 +27 +8 +29 + +> +50 +1 -0.56 +10 0.03 +11 0.3 +12 0.86 +13 0.64 +15 0.36 +16 0.14 +17 0.27 +18 0.3 +19 0.57 +2 -0.68 +21 0.06 +23 0.57 +25 0.27 +26 0.18 +27 -0.14 +28 0.14 +29 0.57 +3 -0.57 +31 -0.18 +34 0.27 +35 -0.15 +36 -0.15 +37 -0.14 +38 -0.3 +39 -0.15 +4 -0.57 +40 -0.15 +41 -0.15 +42 -0.15 +43 -0.15 +44 -0.15 +45 -0.15 +5 -0.57 +6 -0.66 +62 0.37 +67 0.4 +7 -0.66 +77 0.15 +78 0.15 +79 0.27 +8 -0.81 +80 0.15 +81 0.15 +82 0.15 +83 0.15 +84 0.15 +85 0.15 +86 0.15 +9 -0.73 + +> +8.2 + +> +19 +1 1 acceptor +1 10 cation +1 10 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 8 cation +1 9 donor +3 24 32 33 hydrophobe +5 1 6 12 13 19 rings +5 10 30 31 35 38 rings +5 7 11 14 18 20 rings +6 16 17 26 27 30 31 rings +6 27 30 35 36 39 40 rings +6 37 41 42 43 44 45 rings +6 6 7 11 12 15 23 rings +6 8 16 17 21 22 25 rings + +> +45 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001A4C300000001 + +> +130.5717 + +> +96.898 + +> +10100884 174 18263923413737125211 +11497681 19 18335978757438022990 +12013929 94 18267307710969653978 +12144600 37 18201729423111627118 +12218070 45 18410013256018694055 +12522641 126 17897448522009334756 +13782708 43 16372123280052982242 +14068700 675 18338800147387975927 +14394314 77 18114179709857916025 +14400156 188 17765435735935652027 +14856354 85 18060696182574787477 +15361156 5 17896056359583061766 +15911013 46 18264487463391162203 +17686467 74 18261671579768182458 +19304152 47 13470424262054825363 +19315958 150 18197503926752948785 +19611394 137 18202003265414078897 +21130935 74 18411979131933954482 +21136928 87 16829546341609273393 +21792965 184 18336279984578730036 +3383291 50 16081387227410546489 +3663271 9 18410012118110044072 +397830 11 18201164277996965502 +4073 2 18341616958096124930 +4144715 1 17986400988206606680 +4461854 278 18198633313583665486 +4625314 4 18336543820578514550 +4756261 7 18340486785012866452 +4760202 70 18116154553269615942 +5028188 123 18340498803075256868 +57527293 21 18188207590099432760 +6691757 9 18200879479528159001 +68570916 9 18410013221911435624 +9555976 147 18201734937390998057 +9896288 288 18272937103029399287 + +> +871.83 +25.75 +5.68 +1.71 +34.37 +1.6 +0.84 +11.18 +-9.51 +-11.03 +-0.28 +-2.07 +-1.49 +-4.05 + +> +1938.652 + +> +458.9 + +> +2 +5 +10 + +$$$$ +104845 + -OEChem-09031415243D + + 56 59 0 1 0 0 0 0 0999 V2000 + -0.1968 -2.5312 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2039 -0.1006 1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5061 -0.1432 -0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0310 1.0356 -0.2640 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4291 1.0705 0.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7064 -0.2561 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2958 -0.1489 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1718 -0.3433 -0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9093 0.9696 0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7684 2.2981 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6063 0.2384 0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3380 2.2602 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6164 -1.4080 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2062 2.2342 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1935 -1.4915 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9443 -1.5315 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7423 1.7543 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4002 0.9754 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1640 -0.5155 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5172 -0.3013 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4427 -1.5469 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1356 -0.2286 0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8184 -0.5214 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1554 -1.7684 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1434 1.0148 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2832 1.0587 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7936 -0.1999 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8702 1.0186 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2833 3.1830 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7784 2.4407 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4996 0.0944 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0647 3.1417 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2999 2.5436 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5590 -1.4060 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1588 -2.3103 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7414 3.1241 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2220 2.2796 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8270 -1.4931 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5275 -2.4922 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4506 2.0138 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0969 2.2503 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8580 1.8973 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5209 0.9902 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6047 0.2730 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7161 -1.4688 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1712 -0.5046 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0127 0.5682 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1391 -1.1775 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5797 -0.4500 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5838 -1.7804 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9105 -2.3605 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1661 -0.2546 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2817 -1.5258 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3690 -2.5142 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0950 -2.1852 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6681 0.7307 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 22 1 0 0 0 0 + 2 56 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 24 55 1 0 0 0 0 +M END +> +104845 + +> +0.6 + +> +1 +2 + +> +11 +1 -0.57 +11 0.06 +13 0.06 +15 0.45 +2 -0.68 +22 0.28 +23 0.45 +24 0.06 +3 -0.57 +56 0.4 +6 0.06 + +> +3 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +5 5 7 11 12 17 rings +6 4 5 6 7 13 15 rings +6 4 6 8 9 10 14 rings +6 8 9 16 18 21 22 rings + +> +24 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0001998D00000001 + +> +79.3488 + +> +40.69 + +> +10675989 125 16607431772440459325 +10967382 1 18411415111615498925 +11578080 2 16590542346329761639 +12011746 2 18409161117753773839 +12166972 35 17748830721799874396 +12236239 1 17676209048453483492 +12403259 226 18408876339488977940 +12403259 415 18412537717615111792 +12422481 6 18272373018697969403 +12592029 89 18411982421214212930 +12633257 1 17704071823688553305 +12788726 201 17917444128607714408 +13140716 1 18339643467936526115 +13224815 77 18411134753535961597 +13288520 33 18410292484742598836 +13675066 3 18130782390923839888 +13862211 1 18410848863106212235 +14178342 30 18126850387183010376 +14223421 5 18337108939458765357 +14341114 176 18407761438998103128 +14790565 3 18339367468996164536 +15196674 1 18410570725329549153 +15209289 33 18408319982067197850 +15788980 27 18186800283634455059 +1601671 61 18412829062056864274 +16945 1 18409158896506660325 +17349148 13 17967532363435286930 +17804303 29 18411136948121890004 +1813 80 17385719231314363252 +18186145 218 18260535758286568676 +19141452 34 17846779641581973071 +19591789 44 18411132575713112547 +200 152 18273209807302849585 +20028762 73 18202275944066379895 +20261772 1 18342173388331011947 +21033648 29 17895736478818964420 +21267235 1 18409736157328074155 +21682296 61 18057328288576215950 +22182313 1 17986676969714339974 +23402539 116 18272080617319319614 +23522609 53 18121250690369354724 +23557571 272 18272656714188778260 +23559900 14 18409722984917020208 +296302 2 12247679383040981477 +3004659 81 18187647960799445830 +335352 9 18410570660852136620 +34934 24 18338510851412793957 +350125 39 18410293597039336952 +3680242 22 18410578344669916162 +4214541 1 18409445856336326273 +4340502 62 14836409150511678791 +465052 167 18333737926590964818 +5104073 3 18342455988578540531 +542803 24 17313104146294687196 +59755656 215 18337392638875568846 +9709674 26 18264207083208754891 + +> +476.3 +10.87 +2.34 +1.1 +1.2 +0.44 +-0.24 +-2.24 +2.24 +0.23 +0.09 +-0.24 +-0.2 +-0.08 + +> +1014.916 + +> +263.2 + +> +2 +5 +10 + +$$$$ +104838 + -OEChem-09031415243D + + 37 38 0 1 0 0 0 0 0999 V2000 + -1.9571 -0.7478 -1.0576 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8684 -2.0933 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4921 1.5454 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4368 3.0473 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4447 2.1400 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6600 0.6474 -0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6317 -0.4415 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9727 0.1637 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0749 -0.7218 -0.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9790 -0.6941 0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7602 -1.5035 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4146 0.7225 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4738 -0.7475 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2990 0.7530 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2794 -0.4196 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2198 -0.2465 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3514 2.0251 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3392 -1.2005 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8027 -1.5891 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8997 -0.6393 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6250 -0.7124 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6480 -1.3940 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6734 -2.2460 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6818 -2.0066 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7789 -0.1395 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2983 -0.3948 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0392 0.8155 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9229 -0.8091 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4169 -2.3731 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1119 -0.3548 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7090 -2.0433 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0296 3.9204 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9996 -1.8640 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0301 -2.4597 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2699 -1.6329 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9257 -0.1716 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8458 1.1229 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 17 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 2 0 0 0 0 + 8 20 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 30 1 0 0 0 0 + 18 31 1 0 0 0 0 + 19 33 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 35 1 0 0 0 0 +M END +> +104838 + +> +0.8 + +> +2 +49 +51 +37 +79 +77 +30 +34 +57 +47 +62 +15 +75 +78 +54 +14 +1 +72 +42 +10 +3 +33 +59 +64 +29 +12 +70 +36 +24 +58 +50 +6 +7 +35 +60 +39 +16 +40 +32 +67 +66 +69 +44 +76 +55 +65 +43 +38 +63 +68 +61 +28 +11 +56 +8 +23 +9 +71 +45 +48 +25 +31 +27 +73 +74 +13 +22 +26 +18 +46 +5 +21 +53 +4 +19 +17 +41 +52 +20 + +> +24 +1 -0.33 +10 0.05 +11 0.14 +12 0.58 +13 0.28 +14 0.12 +15 -0.04 +17 0.71 +18 0.23 +19 0.25 +2 -0.68 +20 0.44 +29 0.4 +3 -0.57 +32 0.5 +35 0.06 +36 0.4 +37 0.4 +4 -0.65 +5 -0.57 +6 -0.39 +7 -0.7 +8 -0.85 +9 0.22 + +> +6.4 + +> +9 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 8 donor +3 4 5 17 anion +3 7 8 20 cation +7 6 9 10 11 12 14 15 rings + +> +20 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001998600000002 + +> +64.7963 + +> +45.725 + +> +11089746 13 17632572760720898615 +11646440 116 18340781394579810731 +11796584 16 17022905674700333971 +12251169 10 17917711322685783238 +12507560 18 17968098633773065779 +12633257 1 18334869350511454739 +12670546 177 7925915876228234171 +12730499 353 8790884094683008973 +13140716 1 18198897205380107486 +14790565 3 17400364941235406500 +14911166 2 7853572417973400670 +15042514 8 18192712246114756380 +15238133 3 18260840284737638749 +15475509 84 17988648471204257041 +15527383 91 18343018917278696626 +15885798 251 18333450954272191517 +16945 1 18129360735996649134 +19784866 240 16805604733400230842 +200 152 14923940129164964214 +20739085 24 18340488975383162980 +21637258 2 16805311219450900018 +22182313 1 18129385890807745087 +23184049 59 18201720686393499895 +23227448 37 10087052177580601610 +23402539 116 18343015601986314215 +23402655 69 11025788812938645335 +23559900 14 18260834846713027107 +23622692 88 17203330026601353006 +23845131 108 17334784080465044593 +2748010 2 18269814502859892660 +3323516 105 7925639877972895123 +33382 64 16226037864958794930 +351380 180 18060139843024336643 +5104073 3 18197765628043231074 +59755656 215 18261958440439528151 +59755656 520 12967124999697759805 +69474 34 18201433713821694641 +9971528 1 18410009983405925965 + +> +377.02 +11.76 +2.19 +1.16 +13.51 +1.47 +-0.04 +-4.76 +-4.75 +-0.56 +0.22 +-0.47 +-0.07 +0.59 + +> +770.831 + +> +220.5 + +> +2 +5 +10 + +$$$$ +101744 + -OEChem-09031415243D + + 44 47 0 1 0 0 0 0 0999 V2000 + -0.0307 -0.8110 2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2252 0.1929 -0.7373 N 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3676 -1.8437 -0.8353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3173 1.0087 0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2315 -0.4044 0.6245 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4365 0.0984 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7308 0.2759 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4294 2.1950 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4601 -0.2532 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2401 1.6712 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0923 -0.1843 1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7249 -0.8180 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2630 -0.7352 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3269 0.0745 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9577 -0.8425 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2423 -2.0840 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3766 -0.5312 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3689 1.4476 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3140 -2.5864 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4414 0.2698 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4462 2.2249 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4836 1.6349 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1895 1.3627 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3809 -1.4880 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0179 -0.7530 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1151 0.6638 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1922 1.0207 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0076 2.9130 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0677 2.7264 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4389 0.1090 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4577 -1.3481 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3055 2.0620 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2883 2.0800 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1746 0.8735 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4211 -1.6509 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9216 -0.7934 3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6270 -1.6685 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3212 -0.0476 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4440 -2.7481 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6093 1.9740 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3618 -3.6375 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2667 -0.1683 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4782 3.2849 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3285 2.2336 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 36 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 +M END +> +101744 + +> +0.6 + +> +1 +6 +4 +2 +3 +5 + +> +28 +1 -0.68 +10 0.27 +11 0.42 +12 -0.29 +13 -0.14 +15 -0.3 +16 -0.15 +17 0.31 +18 -0.15 +19 0.16 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +3 -0.62 +35 0.15 +36 0.4 +37 0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +5 0.27 +7 0.14 +9 0.27 + +> +4.2 + +> +8 +1 1 acceptor +1 1 donor +1 15 hydrophobe +1 2 cation +1 3 acceptor +6 14 17 18 20 21 22 rings +6 3 13 14 16 17 19 rings +8 2 4 5 6 7 8 9 10 rings + +> +22 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00018D7000000001 + +> +74.9994 + +> +40.626 + +> +10369192 42 11675177973101502010 +10498660 4 18337660941715005733 +10646746 165 18410288150962568948 +11315181 36 17632583738878840238 +11370993 70 18201998828433391143 +11578080 2 17559665320897651968 +11640471 11 17967522476673779089 +11796584 16 18131070416185145790 +12236239 1 17894346661914210379 +12363563 72 15698001842330702338 +12892183 10 8646498430883542337 +13544653 18 15841281354741526406 +13583140 156 17416956400125785440 +13911987 19 16128092368687831616 +15183329 4 18336548210040580302 +15309172 13 15430033275040306491 +15788980 27 18272371975142183766 +16752209 62 18338498834052394035 +17349148 13 16056887922774294806 +17492 89 18194682794195396670 +18186145 218 18040989682919910549 +19862831 5 18113896086933346719 +200 152 15985105189014989998 +20361792 2 14333134099950832099 +20775438 99 16835394034345318647 +21069387 34 17274832319991036764 +21524375 3 18114181887474991441 +21756936 100 17458635505331417952 +22393880 68 18341894104262817902 +23402539 116 18271525303865327180 +23557571 272 18127395963998461617 +23559900 14 18202558501848822904 +2637199 183 18260266313592226161 +2838139 119 16734919321842782213 +298252 57 18334580092552818123 +4028521 119 18335415773109032669 +439807 62 15409741810332477373 +474 4 17240198828955183385 +5161694 15 18131072631849602517 +5283173 99 18272087171840599760 +559249 180 18411136888383088886 +59755656 520 17312828164887305155 +633830 44 17530966925325599012 +7832392 63 18334289881354248577 +9709674 26 18268991066864814501 +9981440 41 17397547983870869136 + +> +436.92 +9.84 +2.26 +1.42 +5.28 +0.11 +-0.64 +-0.42 +4.12 +-1.84 +0.19 +0.49 +0.24 +0.27 + +> +957.622 + +> +231.7 + +> +2 +5 +10 + +$$$$ +101616 + -OEChem-09031415243D + + 52 54 0 1 0 0 0 0 0999 V2000 + 3.1231 0.9125 -2.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1768 0.7716 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3482 -1.3528 -0.3846 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7963 -1.6665 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3113 -1.8922 0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0766 -3.1755 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1141 -3.4102 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3651 -3.7831 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5797 -1.0605 -1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7970 -1.5290 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3103 -1.7362 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3594 0.4459 -1.6634 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0116 -0.0311 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7687 1.2457 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2934 0.4777 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1044 2.4261 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8005 0.7832 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4228 -0.2991 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2956 1.7037 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4825 3.1647 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1786 1.5216 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5195 2.7124 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6206 0.1764 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4933 2.1793 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6557 1.4155 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1845 -1.2265 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1781 -1.4146 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1550 -3.3498 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7599 -3.6952 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6406 -3.9533 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5510 -3.7462 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8411 -3.4215 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4772 -4.8730 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3017 -1.5500 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6477 -1.2980 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1934 -1.8786 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3650 -2.0327 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3194 -2.8179 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1560 -1.2711 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3446 -1.3805 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3093 0.6563 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8126 0.4363 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2961 2.7872 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3613 -0.1194 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4280 -1.2569 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3968 2.3054 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9695 4.0920 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9904 1.1733 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8149 3.2882 2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5268 -0.4159 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5206 3.1436 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5884 1.7862 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 42 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 50 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 +M END +> +101616 + +> +0.8 + +> +1 +75 +61 +77 +100 +96 +46 +13 +37 +101 +87 +15 +102 +50 +107 +17 +106 +67 +89 +59 +32 +104 +38 +97 +76 +95 +74 +78 +5 +7 +18 +47 +27 +86 +105 +72 +90 +81 +108 +36 +73 +14 +64 +10 +8 +62 +99 +42 +70 +6 +31 +23 +53 +39 +3 +94 +35 +92 +79 +21 +41 +2 +98 +68 +63 +43 +29 +56 +93 +69 +49 +26 +58 +30 +84 +55 +28 +25 +16 +66 +60 +51 +4 +88 +34 +12 +82 +109 +48 +80 +103 +52 +44 +91 +24 +65 +54 +33 +11 +71 +83 +20 +45 +9 +57 +19 +85 +40 +22 + +> +32 +1 -0.68 +10 0.06 +11 0.27 +12 0.42 +13 0.42 +14 -0.14 +15 0.09 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.81 +4 0.27 +42 0.4 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 +51 0.15 +52 0.15 + +> +7.2 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 cation +6 14 16 17 20 21 22 rings +6 15 18 19 23 24 25 rings +6 3 4 5 6 7 8 rings + +> +25 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00018CF000000001 + +> +63.9279 + +> +35.522 + +> +10675989 125 18272932730458086305 +10764073 3 12760195756468129395 +11370993 70 18339356473874281001 +11582403 64 18059562650679754446 +11725454 13 17987795353507717178 +12156800 1 15191293081581248212 +12160290 23 17836389389432350522 +12403259 327 15285648723716458029 +12596602 18 15430614955636645677 +12633257 1 16370999732643258112 +12769317 202 18341886390137323649 +12788726 201 16810693500578053995 +13134695 92 18051685547362118270 +13294875 104 18336272262697380918 +13402501 40 18410853269843294000 +13583140 156 18336554828595953667 +13773456 73 17895197731438298609 +13965767 371 18041542711741425714 +14114206 34 17697362535433703492 +14251764 3 18408318904183738085 +14251764 30 12685636777592904088 +14347329 18 18042144148775851036 +14468879 13 17968391138114931897 +14955137 171 18124872352996238622 +17974551 9 18046887541281039536 +17980427 23 18054476211053394746 +1813 80 13901898995639493971 +18681886 176 18125430917724903099 +20567600 254 18411127065270325129 +20567600 299 18050282566430120535 +20567600 347 18334289881591573899 +20578428 11 14331973046216843257 +21304303 282 17841121636181608998 +21475661 188 18411696625431518584 +22149856 69 18116457907453148635 +22393880 68 18340211799937617831 +23227448 37 18342172327975217511 +23419403 2 17610033712733025014 +23559900 14 18042130868889874079 +238 59 18201732742313646656 +238918 7 18043785655074629692 +3187 122 17400924592473823747 +3298306 158 18341043103542349673 +376196 1 17630311168260634968 +43658 37 18343017817740630115 +44317340 157 18262795148225461645 +474 4 18341611542163008929 +4938544 92 17836911658458091920 +495365 180 18261394403869501655 +57124632 79 18408878525473701520 +5895379 119 17055558756194539393 +67856867 119 18264478512827133691 +7471813 234 17979910514916953783 +7808743 9 17900278686234335052 +84936 182 18263652770650986467 +90316 7 17184756234445737354 +9981440 41 18262231231155572667 + +> +497.77 +9.9 +4.29 +1.73 +13.27 +2.28 +-0.7 +-8.1 +-0.51 +-3.45 +1.43 +-1.72 +-0.26 +1.73 + +> +1052.684 + +> +277.7 + +> +2 +5 +10 + +$$$$ +98889 + -OEChem-09031415243D + + 27 28 0 1 0 0 0 0 0999 V2000 + 3.4712 1.5003 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7609 2.3636 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0342 -1.1001 0.1102 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2185 0.0451 0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3346 -0.6675 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0382 1.1758 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4121 0.6729 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1910 0.0095 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7849 -2.1975 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4490 -1.6394 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9637 1.1194 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8193 -1.1356 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3509 1.0846 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2064 -1.1705 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9722 -0.0604 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3063 -2.0194 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1518 -3.1386 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2718 -2.3371 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1949 -2.3588 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6419 -2.1917 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3817 -1.1502 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5213 2.0180 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2575 -2.0067 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9483 1.9465 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6900 -2.0587 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0523 -0.0874 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2632 0.9557 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 6 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 +M END +> +98889 + +> +0.4 + +> +1 +5 +2 +4 +3 +6 + +> +21 +1 -0.53 +10 0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +2 -0.57 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.45 +3 -0.49 +4 -0.16 +5 -0.04 +6 0.62 +7 0.09 +8 0.12 +9 0.37 + +> +1 + +> +4 +1 1 donor +1 2 acceptor +5 3 4 5 6 7 rings +6 8 11 12 13 14 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001824900000001 + +> +56.2748 + +> +20.297 + +> +10465860 71 18129399145314171086 +10967382 1 18410855503088390761 +10980938 120 18409166584550900169 +11132069 177 18340478993688983536 +11471102 20 18409161117342362565 +12932764 1 17894906283336666103 +13221675 6 18412262826849223779 +13380535 76 18264487472059860490 +14144814 61 18341895186414727977 +14251717 144 18408599270894959807 +14325111 11 18411700993339321149 +14576447 43 18057313092849599447 +15196674 1 18412263930645165477 +15375462 189 18116434734754574347 +15442244 35 18269839726643405672 +15536298 74 18272088292715741734 +15775835 57 18410860975140658493 +16945 1 18198060493831008586 +18186145 218 18113617876190037270 +19422 9 18343586226539663783 +20645477 70 18412259511129398311 +21267235 1 18340778056699592271 +21501502 16 18413389838930907165 +21634736 98 18412551989848926166 +221490 88 18337116768667558019 +2255824 54 18260550009178103618 +2334 1 18410576214466318162 +23402539 116 18339075983125595534 +23402655 69 18412260623531176629 +23463225 33 18341332180273531398 +23552423 10 18337946887578071879 +23559900 14 18131346389392652424 +25 1 18261111880651466106 +2748010 2 18263095447210373946 +2871803 45 18263072362109531919 +3312278 4 18339924926197532603 +474 4 18113903817954003724 +5104073 3 18412826884909418203 +57096353 35 18341329010872270141 +63268167 104 18411704291710797809 +7364860 26 18201714102219119608 +74978 22 18412821395967619311 +7832392 63 18340768126851144577 +90525 40 18060421309210633367 +9981440 41 17691957581042261440 + +> +286.99 +6.36 +2.12 +0.75 +1.67 +0.11 +-0.06 +-0.29 +1.01 +-1.03 +-0.22 +0.04 +-0.21 +-0.47 + +> +612.485 + +> +159 + +> +2 +5 +10 + +$$$$ +96946 + -OEChem-09031415243D + + 54 56 0 1 0 0 0 0 0999 V2000 + 1.3060 -1.4792 2.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4413 -0.2608 -2.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1213 1.5737 -0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9042 1.9304 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4990 1.7542 -0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6928 3.3277 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7549 3.1622 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7248 3.5345 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9988 0.8483 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5798 1.3871 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1331 2.2555 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2374 -0.5484 1.0033 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3948 -0.0166 -1.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5098 -0.6737 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4305 -1.1179 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4781 -0.4211 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6995 -2.2746 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6832 -1.0392 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1938 -0.9498 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6526 -0.5373 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7329 -3.2916 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8578 -1.1552 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2271 -1.9665 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8424 -0.9043 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4966 -3.1375 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8879 1.9707 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6124 1.0759 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9023 4.0907 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4096 3.5006 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7559 3.2097 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7374 3.9080 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8857 2.9272 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8617 4.5797 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1042 0.8257 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8190 1.0996 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5817 2.1075 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5812 1.5108 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1728 2.1221 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0513 3.3331 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4706 1.8524 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3942 -0.8677 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4562 -0.0772 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4538 -1.4484 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4091 -1.1972 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5550 -0.1863 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 -2.4041 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7268 -1.2249 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8006 -0.0716 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6381 -0.3535 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1634 -4.2029 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7851 -1.4379 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8265 -1.8498 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7565 -0.9965 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5231 -3.9296 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 43 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 44 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 47 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 48 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 49 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 50 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 54 1 0 0 0 0 +M END +> +96946 + +> +0.8 + +> +1 +177 +86 +13 +44 +101 +171 +97 +204 +192 +54 +53 +148 +130 +7 +202 +12 +168 +74 +136 +206 +55 +158 +41 +114 +201 +83 +65 +40 +75 +124 +36 +152 +23 +77 +19 +155 +166 +18 +47 +181 +81 +123 +103 +46 +52 +68 +132 +200 +58 +176 +3 +131 +209 +110 +30 +73 +196 +170 +24 +185 +93 +145 +137 +162 +108 +56 +29 +180 +109 +102 +5 +129 +154 +67 +203 +90 +11 +115 +94 +80 +190 +135 +157 +51 +139 +119 +104 +160 +96 +79 +146 +182 +32 +35 +111 +88 +153 +17 +50 +128 +195 +164 +138 +42 +125 +91 +144 +193 +33 +126 +105 +184 +173 +140 +113 +8 +48 +100 +87 +199 +64 +194 +188 +133 +21 +14 +189 +59 +198 +26 +71 +69 +76 +78 +197 +84 +191 +208 +207 +141 +149 +4 +39 +89 +92 +37 +172 +99 +27 +16 +143 +72 +107 +62 +163 +161 +159 +38 +134 +142 +20 +122 +186 +28 +183 +95 +15 +34 +210 +118 +70 +22 +31 +175 +61 +106 +112 +147 +45 +121 +49 +127 +85 +167 +117 +165 +174 +179 +98 +6 +2 +66 +178 +116 +10 +156 +187 +43 +150 +63 +9 +60 +151 +205 +120 +25 +57 +82 +169 + +> +32 +1 -0.68 +11 0.27 +12 0.42 +13 0.42 +14 -0.14 +15 -0.14 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.81 +4 0.27 +43 0.4 +44 0.4 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 + +> +7.2 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 cation +6 14 16 18 20 22 24 rings +6 15 17 19 21 23 25 rings +6 3 4 5 6 7 8 rings + +> +25 + +> +0 + +> +4 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00017AB200000001 + +> +64.4032 + +> +40.596 + +> +107951 10 17693962707777221365 +11578080 2 17750774709697190044 +12054548 360 18265622154890181650 +12156800 1 16890962007292454603 +12363563 72 18202271524523069182 +12553582 1 18413386540227576154 +12714826 92 18114181968826493695 +12788726 201 18126559029386246761 +13135754 10 18053980331377028003 +13149001 5 18191561203585186933 +13583140 156 12468933069291701292 +14251740 79 17910956838331588390 +14251757 5 18337684043636715342 +14932701 244 18122373373877956220 +15463212 79 17978791199627720136 +16752209 62 18264751187114674327 +17349148 13 16877659081065024554 +17357779 13 18059560395589711630 +1979834 28 16459968116565740219 +20429585 67 17983315982192050100 +20600515 1 18047433886142366048 +20775438 99 17260145284318360631 +20905425 154 17685751906980589241 +23557571 272 18271805692869075880 +2818148 4 17975157618503233939 +35225 105 17982435019420989797 +469060 322 16878529889098307393 +4921388 177 18196386831381162070 +5283178 26 18271821162719563479 +6287921 2 17185048691411282691 +70251023 43 18049435139398074155 +81228 2 18128813045318699640 + +> +497.77 +7.09 +4.24 +2.07 +7.38 +2.09 +-0.48 +-5.35 +-1.86 +-3.17 +1.84 +-0.38 +0.07 +0.75 + +> +1048.262 + +> +279.2 + +> +2 +5 +10 + +$$$$ +96368 + -OEChem-09031415243D + + 32 34 0 1 0 0 0 0 0999 V2000 + 1.9183 -0.7864 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1957 2.5776 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8220 1.3895 -1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2825 -2.2774 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3066 -0.2850 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7482 -1.6694 -0.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8633 1.2774 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1763 0.6691 0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7520 -1.2424 -0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5875 1.2363 -0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9722 0.2804 0.4378 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0681 1.0309 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1276 -0.4632 -0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3277 -0.8750 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5529 0.1950 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4770 -1.4051 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4319 -0.6772 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7897 -0.4092 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2035 1.4340 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3166 0.9827 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8024 0.7635 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4156 1.6296 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1178 -1.0450 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3043 -0.3942 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2644 -0.6219 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2277 2.6178 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5190 0.8499 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3537 -1.9851 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0596 -2.5132 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5490 2.2885 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4661 -2.0475 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7326 -1.0265 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 16 2 0 0 0 0 + 6 17 1 0 0 0 0 + 7 15 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 18 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 30 1 0 0 0 0 +M END +> +96368 + +> +0.6 + +> +1 +11 +13 +3 +8 +14 +10 +6 +9 +15 +4 +5 +2 +7 +12 +16 + +> +26 +1 -0.56 +10 0.28 +11 0.54 +12 0.28 +13 0.28 +14 0.28 +15 0.11 +16 0.04 +17 0.23 +18 0.41 +19 0.47 +2 -0.68 +26 0.4 +27 0.4 +28 0.15 +29 0.4 +3 -0.68 +30 0.15 +31 0.4 +32 0.4 +4 -0.68 +5 0.05 +6 -0.57 +7 -0.57 +8 -0.62 +9 -0.9 + +> +3 + +> +15 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 9 cation +1 9 donor +3 5 6 16 cation +3 5 7 15 cation +3 7 8 19 cation +5 1 10 11 12 13 rings +5 5 6 15 16 17 rings +6 7 8 15 17 18 19 rings + +> +19 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0001787000000001 + +> +43.7693 + +> +76.732 + +> +10062212 137 18272366464957774671 +11578080 2 18123156139778025568 +12236239 1 18411981360493979418 +12553582 1 18043239159826689258 +12670546 56 18342731927437403392 +13538477 17 18269552904522101903 +13581323 91 17775283871883491175 +13760787 5 18187087251821700173 +13862211 1 17916576670358629087 +14144814 61 18342179981042579225 +14739800 52 17916854855253351896 +15375358 24 15626218013935174226 +15442244 35 18411419488408700192 +15669948 3 18059857332480355847 +16752209 62 18060136557332020503 +16945 1 17917716828833726759 +17349148 13 18131063840241698711 +17862501 102 18343297059434788019 +1813 80 17969508100575055134 +18186145 218 16805324392257677328 +19422 9 18408324388756423530 +19784866 34 17825122651655861436 +200 152 18411410726918002943 +20279233 1 15698000743040678878 +20612939 158 17967536792095111116 +20645476 183 18267591380094287551 +20645477 70 17749102297019496034 +21267235 1 18413114960934669070 +2255824 54 18186804690840833794 +23048698 100 18186237350697411503 +23175994 123 16660651717368869373 +23402539 116 17774709914445868189 +23463225 33 18411419471244642238 +23557571 272 16559041501265254489 +23559900 14 17275113816906911508 +23598291 2 18408606933248458688 +2838139 119 17824250515723524941 +474 4 17899700343171235868 +5104073 3 18343022207229005419 +573450 72 18201152174531120947 +633830 44 17240201019335951617 +6992083 37 18412549773245095440 +74978 22 18340208621160606428 +77492 1 18410858767332185568 +9981440 41 17472972286823696408 + +> +342.63 +8.81 +1.99 +1.06 +0.06 +0.24 +0.03 +-1.83 +-0.63 +-0.76 +0.09 +-0.32 +0.06 +-2.06 + +> +744.996 + +> +183.5 + +> +2 +5 +10 + +$$$$ +92766 + -OEChem-09031415243D + + 52 56 0 1 0 0 0 0 0999 V2000 + 4.8377 0.2540 -2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0740 -2.5853 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2769 -1.4871 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1357 1.8289 0.4773 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3245 -0.8333 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0621 0.3018 -0.6890 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2961 1.4273 0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6521 -0.2900 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4104 0.8187 -0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1791 -0.7609 -0.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1678 2.4713 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6634 2.0820 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5826 -0.1412 -0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.7939 1.0560 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8019 0.2901 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2200 2.8294 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7999 0.9103 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5437 2.1791 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1000 -1.6327 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9730 0.1166 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6476 -0.9705 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2836 0.2132 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5739 -1.9650 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2183 -0.7759 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8669 -1.8472 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1138 -3.4896 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0939 0.7586 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2917 1.0085 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5045 -0.8272 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4805 -1.0208 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3640 1.3031 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0153 -1.4219 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3417 3.2169 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1904 3.0022 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8364 2.8602 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6835 2.5785 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3560 -0.8831 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7386 1.5589 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8723 0.6937 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3678 3.3259 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9564 3.6080 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3696 2.8834 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4832 1.9579 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8239 -1.4722 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7408 0.6127 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5727 1.0432 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3022 -2.7997 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2302 -0.7057 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6091 -2.6038 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3072 -2.9426 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9306 -4.1967 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1747 -4.0469 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 45 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 44 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +92766 + +> +0.8 + +> +1 +2 +3 + +> +26 +1 -0.68 +10 0.06 +11 0.27 +13 0.28 +15 -0.33 +16 0.27 +17 -0.18 +18 0.18 +19 0.66 +2 -0.43 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.28 +3 -0.57 +4 -0.81 +44 0.27 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.03 +9 0.45 + +> +3.6 + +> +11 +1 1 acceptor +1 1 donor +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +5 5 15 17 20 21 rings +6 20 21 22 23 24 25 rings +6 4 6 7 8 9 11 rings +6 4 9 15 16 17 18 rings +6 6 7 10 12 13 14 rings + +> +26 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00016A5E00000001 + +> +56.799 + +> +56.035 + +> +10366900 7 18188220874412303840 +10462674 125 11451621033407559421 +10622 236 17899122828783299618 +11578080 2 18042106692471993156 +12107183 9 17979638935798094785 +12236239 1 18408611348469583925 +12553582 1 18272925033780719495 +12596602 18 17417535820962178731 +12633257 1 18129949962069480785 +12788726 201 18271253720345856193 +13004483 165 18342450422828633065 +13009979 54 18056758728957646570 +13140716 1 17837477919161118504 +13167823 11 18343584074998230485 +13533116 47 18333732394704982939 +13544653 18 18335423491181022709 +14341114 176 18130515214120273293 +14576447 43 18409451388549329812 +15196674 1 18202005468906588901 +15250474 111 18412535522813223919 +15537594 2 18410019835897496059 +15927050 60 17123103288570922116 +17492 89 18269556039996323798 +17857418 61 18412542124388298223 +1813 80 18113615729007550717 +18222031 100 17846206791876432679 +18681886 176 17632580500172903372 +19319366 153 18263362650290289686 +19377110 9 18412257329385862138 +20028762 73 17846215605071021847 +21065198 48 18412265008471018729 +21267235 1 18201168718618648532 +21421861 104 18341337703685818051 +22950370 63 18411983559517351803 +23366157 5 18123466348565708233 +235170 7 16443060591041122863 +23522609 53 18124631701525518065 +23559900 14 17918281939134800581 +239999 70 18202008763351993292 +25222932 49 18196650928673072567 +3004659 81 18412548729800099365 +312423 11 18263929852029082082 +314194 84 18335140899328471827 +335352 9 18273219708204981845 +3411729 13 17559665338568358848 +345986 75 18201717327929327121 +351380 3 18342460352582057647 +3680242 22 18412549786620750915 +397830 11 12535055503979441111 +4073 2 18191308389004493523 +4340502 62 17895191147163886154 +463206 1 18196089061140677375 +465052 167 18131078159556954327 +5104073 3 18130505245263887625 +6823239 73 17559975246227971396 +7970288 3 18264481785033706795 + +> +507.5 +13.24 +3.11 +1.2 +8.76 +0.67 +-0.05 +7.13 +-0.41 +-2.19 +1.37 +-0.94 +0.48 +-2.17 + +> +1115.132 + +> +270.1 + +> +2 +5 +10 + +$$$$ +91668 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + -3.0968 0.0165 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0004 -0.4398 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7885 -0.5747 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2058 0.9443 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5863 -0.5151 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7515 0.7631 0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7155 0.6060 0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9846 -0.0087 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3331 -0.5539 -0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9809 -1.6611 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5925 1.8703 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5180 -1.8582 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0515 1.4355 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8363 -0.6891 0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6129 -0.9273 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5304 1.8594 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1188 -0.8735 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5779 0.6229 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4889 -1.8778 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8281 1.8728 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9876 -1.9238 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8510 0.6286 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1270 -2.2972 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5357 3.1976 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6280 -0.6245 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2668 0.5213 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2431 0.4863 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7514 0.9612 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7638 0.3647 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2741 -0.2807 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0904 -1.4610 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4884 -2.6102 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3896 2.8462 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3981 1.9590 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6554 -2.2681 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8910 -2.6172 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5982 1.5128 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4965 2.1602 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9141 -0.8739 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6144 -1.0990 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0877 -0.1721 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1644 -1.8611 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0333 2.8025 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2915 -1.8090 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0592 -2.8234 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4249 -2.7325 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2153 -2.1074 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3948 1.5389 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7397 -2.3820 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5620 -2.9369 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1632 -2.6500 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8798 3.3500 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3953 3.2515 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8828 4.0427 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1401 -0.5459 -3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4191 1.1006 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1824 0.8911 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 25 2 0 0 0 0 + 4 26 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 21 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 24 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 27 57 1 0 0 0 0 +M END +> +91668 + +> +0.8 + +> +1 +3 +2 + +> +20 +1 -0.43 +14 0.14 +16 -0.29 +17 0.45 +18 -0.14 +2 -0.57 +20 -0.14 +21 0.06 +22 -0.14 +23 0.06 +24 0.14 +25 0.49 +26 0.66 +27 0.06 +3 -0.57 +4 -0.57 +43 0.15 +48 0.15 +7 0.14 +8 0.34 + +> +4.4 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +5 5 6 8 11 13 rings +6 14 18 19 21 22 25 rings +6 5 6 7 9 10 12 rings +6 7 9 14 16 18 20 rings + +> +27 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +0001661400000001 + +> +82.0519 + +> +35.621 + +> +11315181 36 18408610253848898784 +11595378 159 14273724119294754279 +12011746 2 18409450263325823260 +12166972 35 18113909294353720004 +12236239 1 17346605183208444594 +12403259 415 18113335336193325325 +12616971 3 17632582672872473545 +12788726 201 16844473624619627928 +13224815 77 18410856598405382281 +13583140 156 18040150708361650491 +13782708 43 18041001777616940634 +13944108 23 16239520918643053005 +14347329 18 16878774990298214796 +15163728 17 16589137213687908565 +15183329 4 18335983086680459820 +15188451 53 14764331756975560397 +15196674 1 18341618165023736896 +15788980 27 18186240632173855466 +17349148 13 17561086903902063774 +18186145 218 18113894953431375849 +18222031 100 17846491501158753998 +18681886 176 18273497893051919498 +18927931 339 18130516279245828119 +200 152 17989488510956266208 +20645477 70 18339929311469937720 +20775438 99 16694088059564956559 +21033648 144 18340766061029845692 +21033648 29 17822003237607892772 +21033650 10 16588022381432233341 +21267235 1 18270415931641394962 +21709351 56 18334293197158548790 +21859007 373 17969477395648511044 +221357 26 18411131411814347005 +22393880 68 18186512220056872419 +23402539 116 17988927755699464961 +23557571 272 17530686524085586989 +23559900 14 18412822516975299856 +23569914 2 16664263763759859116 +24771293 8 17988635316890274600 +3004659 81 18333737906060139746 +335352 9 18342183245629180841 +3380486 145 17831320645598076779 +350125 39 18340779173259214320 +4015057 19 18340767130302655224 +46194498 28 17677620924304897620 +463206 1 17560792268829300982 +508706 21 18115301164073363276 +5104073 3 18271813436104371730 +5281201 14 18113900493649160780 +7471813 234 17704068495622058640 +7808743 9 16226598573218752525 +9709674 26 18263932192522495314 +9849439 229 15433100749958932181 +9981440 41 17547288265413977904 + +> +532.17 +12.71 +2.45 +1.62 +7.03 +0.66 +-0.99 +-1.88 +-4.75 +1.7 +0.31 +-2.92 +0.17 +1.12 + +> +1149.065 + +> +290 + +> +2 +5 +10 + +$$$$ +91610 + -OEChem-09031415243D + + 70 73 0 0 0 0 0 0 0999 V2000 + -2.2927 -2.9146 -1.7596 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3095 -0.9440 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9032 -0.1860 1.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8827 -2.0306 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6631 3.1917 -1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1484 -3.9742 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9865 -2.8689 -3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0709 0.1601 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1705 -0.5172 1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9428 -1.4006 -1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8119 0.6552 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7673 1.7805 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8662 1.1097 2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0318 3.0762 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1340 2.4064 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1060 3.5140 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4237 1.2773 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0739 1.7684 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3556 -0.1712 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8906 1.2241 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8548 2.1544 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5232 1.3475 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1798 -1.7336 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9363 0.1290 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6642 -1.1551 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9613 2.8251 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9541 -2.9910 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6372 1.7043 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6445 -2.9724 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7146 3.3006 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5523 2.7383 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7773 -2.9359 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4934 -3.4896 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5845 -2.4368 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7174 -3.4714 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3737 -2.4186 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6736 4.2491 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4137 -0.1784 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4621 1.9780 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3746 1.4697 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1309 0.3278 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4489 1.2687 3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7631 3.8678 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4507 2.9474 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4323 2.2268 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5370 2.7306 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7065 3.7994 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5455 4.4045 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7923 0.8124 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8098 1.8122 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9749 3.2033 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1209 2.1252 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4725 0.9317 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2334 0.7789 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7399 2.3755 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1505 -1.8115 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4164 -1.6616 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8437 3.3105 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9874 -3.8717 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7730 -3.1287 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2820 1.2727 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8368 -0.6216 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7279 4.1142 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5271 -3.9060 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4737 -2.0336 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6017 -3.8758 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3498 -1.9898 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7221 4.4812 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2155 3.9397 -3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2195 5.1609 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 7 2 0 0 0 0 + 1 10 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 19 2 0 0 0 0 + 3 24 2 0 0 0 0 + 4 25 2 0 0 0 0 + 5 31 1 0 0 0 0 + 5 37 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 49 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 62 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 26 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 28 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 26 30 2 0 0 0 0 + 26 58 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 28 31 2 0 0 0 0 + 28 61 1 0 0 0 0 + 29 33 2 0 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 63 1 0 0 0 0 + 32 35 2 0 0 0 0 + 32 36 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 64 1 0 0 0 0 + 34 36 2 0 0 0 0 + 34 65 1 0 0 0 0 + 35 66 1 0 0 0 0 + 36 67 1 0 0 0 0 + 37 68 1 0 0 0 0 + 37 69 1 0 0 0 0 + 37 70 1 0 0 0 0 +M END +> +91610 + +> +1.4 + +> +1 +14 +82 +54 +33 +31 +57 +45 +20 +103 +21 +48 +105 +9 +13 +34 +15 +60 +32 +42 +104 +106 +98 +47 +4 +38 +63 +72 +39 +62 +70 +78 +10 +19 +25 +86 +81 +93 +77 +41 +23 +29 +27 +28 +79 +6 +30 +26 +43 +37 +18 +76 +88 +53 +12 +97 +84 +101 +55 +69 +35 +49 +94 +59 +17 +92 +102 +90 +51 +3 +8 +2 +66 +65 +24 +61 +74 +52 +83 +5 +7 +11 +56 +87 +16 +36 +99 +68 +71 +64 +44 +46 +80 +91 +22 +58 +67 +96 +40 +89 +73 +100 +50 +95 +75 +85 + +> +39 +1 1.45 +10 -0.79 +11 0.3 +17 0.2 +18 -0.14 +19 0.57 +2 -0.57 +20 0.09 +23 0.3 +24 0.54 +25 0.87 +26 -0.15 +27 0.14 +28 -0.15 +29 -0.14 +3 -0.57 +30 -0.15 +31 0.08 +32 -0.01 +33 -0.15 +34 -0.15 +35 -0.15 +36 -0.15 +37 0.28 +4 -0.57 +49 0.37 +5 -0.36 +58 0.15 +6 -0.65 +61 0.15 +62 0.42 +63 0.15 +64 0.15 +65 0.15 +66 0.15 +67 0.15 +7 -0.65 +8 -0.73 +9 -0.42 + +> +10.6 + +> +13 +1 10 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +3 17 21 22 hydrophobe +6 11 12 13 14 15 16 rings +6 18 20 26 28 30 31 rings +6 29 32 33 34 35 36 rings +6 9 17 18 19 20 24 rings + +> +37 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000165DA00000001 + +> +76.083 + +> +66.059 + +> +10815517 723 18409449219775845132 +11513181 2 17703229503693603327 +11763715 3 17340381007046334847 +12156800 1 17685541806087161798 +12202916 173 15955512619405885246 +12422481 6 18266456512448419264 +12788726 201 17838065058448868127 +12978246 48 18342179943010203817 +14289585 56 18114750330628462988 +14294032 229 18334571365987140788 +14790565 3 18409453617621551776 +14840074 17 18334864891597182941 +15001296 14 18338517563887976473 +15297060 5 17846228760291676202 +15324884 4 17112946597965949394 +16112460 7 18191586565626253412 +161222 619 17546719357744616501 +19319366 153 17037277640632726405 +20739085 24 18261396602902923592 +20764821 26 18118949300936084279 +21860390 5 17968678024312728313 +338550 245 18411989039605419280 +3388396 114 17406545287425657573 +437795 96 18043529409284324893 +50150288 127 16826207635953749329 +5895379 119 18124881415529544740 +9982175 49 18115875277010933092 + +> +715.13 +10.94 +6.32 +2.36 +4.05 +0.96 +-0.72 +-6.55 +4.73 +2.36 +-2.83 +0.98 +-0.27 +-3.69 + +> +1514.836 + +> +401.6 + +> +2 +5 +10 + +$$$$ +91588 + -OEChem-09031415243D + + 26 27 0 1 0 0 0 0 0999 V2000 + 2.9799 -1.6006 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3674 1.1206 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9627 -0.0308 -0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9122 -0.9806 0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4994 -0.4295 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4596 1.9028 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2904 0.9558 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7381 1.2883 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1449 -2.2706 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6217 -1.2697 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0125 1.4617 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9152 -0.7553 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1105 0.6081 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0602 -1.2052 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2382 2.8244 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6068 2.1692 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6906 1.2168 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5849 1.9406 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8724 -0.3852 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9312 -2.1274 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5151 -3.0901 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1829 -2.6112 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4984 -2.3362 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1693 2.5282 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7728 -1.1021 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9825 0.4216 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 2 0 0 0 0 +M END +> +91588 + +> +0.4 + +> +1 + +> +17 +1 -0.53 +10 -0.15 +11 -0.15 +12 0.08 +13 0.08 +19 0.36 +2 -0.53 +23 0.15 +24 0.15 +25 0.45 +26 0.45 +3 -0.9 +4 0.41 +5 -0.14 +6 0.14 +7 -0.14 +8 0.27 + +> +0.8 + +> +6 +1 1 donor +1 2 donor +1 3 cation +1 3 donor +6 3 4 5 6 7 8 rings +6 5 7 10 11 12 13 rings + +> +13 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +000165C400000001 + +> +26.9772 + +> +30.472 + +> +10967382 1 18410293613986616809 +11132069 177 18410849975776925224 +11206711 2 18264491856683568773 +12423570 1 12533901982330588107 +12491281 212 18340218409449278441 +12524768 44 18338241461835926223 +12932764 1 17775283919128235426 +13380535 21 18339374006083477952 +14144814 61 18410013217088967105 +14325111 11 18409731724911586912 +15536298 74 18341613694616805250 +15775835 57 18411428301470705481 +16945 1 18411417353614781745 +17844478 74 17822304456981727817 +193761 8 18410574015258433248 +19973954 147 18409451396664413256 +20871998 184 18201443618427755375 +21501502 16 18410854360822294842 +2334 1 18409449219263823666 +23388829 49 18122621927259994141 +23402655 69 18339911655017730725 +23463225 33 18335701585844229178 +23552423 10 18261113023091524966 +23559900 14 18272373062602658348 +2748010 2 18409731733538081092 +3312278 4 18337955717624657115 +528886 8 18410007779665586657 +53812653 166 18343298210565411248 +63268167 104 18408887334393772153 +6333449 129 18413106186379578989 +69090 78 18339919321186018517 +7364860 26 18342176640222492258 + +> +250.81 +4.6 +2.23 +0.66 +1.28 +0.35 +0 +0.12 +0.02 +-0.68 +0.17 +-0.1 +0.03 +-0.42 + +> +533.328 + +> +140 + +> +2 +5 +10 + +$$$$ +91536 + -OEChem-09031415243D + + 40 41 0 1 0 0 0 0 0999 V2000 + 0.3581 1.4556 0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7841 2.1026 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0013 -0.4295 -0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7506 1.6406 0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9583 0.1243 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2559 -1.8633 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4257 2.0654 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2867 -2.4291 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1840 -2.5496 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7847 1.1880 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6137 0.1069 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7871 -0.1304 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1076 2.0229 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3042 -0.7438 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0970 0.7205 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2617 1.7898 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6163 -1.2112 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1393 -1.8132 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2932 -2.0465 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5802 2.1250 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1552 -0.3051 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8939 -0.0928 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2372 -2.0562 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7259 0.0381 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4376 1.7758 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3154 3.1533 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5019 -3.5030 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3272 -2.2850 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0646 -1.9438 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3198 -2.3858 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 -3.6358 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1742 -2.2320 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6876 3.0701 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5116 2.8889 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4099 -0.5899 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9948 0.5582 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5177 2.4448 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5233 -1.4125 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8882 -2.4642 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9428 -2.8792 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 16 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 +M END +> +91536 + +> +0.8 + +> +4 +56 +85 +90 +55 +44 +63 +18 +60 +17 +98 +62 +82 +24 +76 +26 +47 +86 +81 +65 +42 +40 +39 +51 +43 +74 +53 +7 +21 +49 +64 +28 +46 +3 +96 +89 +100 +34 +45 +66 +78 +95 +25 +27 +80 +58 +32 +59 +16 +57 +33 +13 +91 +37 +50 +14 +38 +41 +99 +79 +94 +92 +10 +93 +70 +83 +52 +11 +67 +69 +19 +48 +68 +88 +9 +20 +15 +22 +73 +29 +36 +6 +71 +87 +61 +97 +77 +12 +54 +75 +1 +31 +5 +8 +72 +84 +35 +23 +30 +2 + +> +24 +1 -0.36 +10 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +24 0.36 +3 -0.9 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.28 +40 0.15 +5 0.27 +6 0.27 +7 0.28 + +> +6 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +3 6 8 9 hydrophobe +6 10 11 12 13 15 16 rings +6 11 12 14 17 18 19 rings + +> +19 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001659000000004 + +> +48.1445 + +> +40.624 + +> +10764073 3 16891779863723744569 +107951 10 15463869315572570790 +11137873 295 18271528589467517535 +11322862 65 18114178580387122877 +11582403 64 16608487621546417140 +117890 22 18338804514800192159 +12202030 40 18410300219762635500 +12363563 72 17842837725066881342 +12553582 1 17909275684994469034 +13533116 47 18131080367808636259 +13544592 145 18335697192166772453 +13583140 156 17202488973484293169 +15635459 17 18410293639904542514 +15848702 151 18339643460069446723 +19049666 15 18337100181503678953 +20645477 70 18130494293086518612 +20693207 138 18409170974207969716 +21285901 2 18116421717294074303 +22182313 1 18187638137860956835 +22802520 49 18333725836405771289 +23557571 272 18114459049924943061 +23559900 14 18260257543411718180 +2748010 2 18334573581160727595 +5262128 65 18128814149409786814 +7097593 13 13398070804387529238 +7987 15 18338254716026127178 +81228 2 17967817162959726129 +84936 31 17845934129940627906 +9709674 26 18335692853875114068 + +> +374.29 +6.87 +3.16 +1.81 +1.95 +0.42 +0.25 +3.08 +1.32 +1.11 +0.1 +0.42 +0.11 +3.29 + +> +781.704 + +> +214.2 + +> +2 +5 +10 + +$$$$ +91453 + -OEChem-09031415243D + + 73 78 0 1 0 0 0 0 0999 V2000 + 3.2920 1.3425 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7008 -0.0145 1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1287 -2.7607 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2083 0.4077 0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2083 0.6175 0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4703 -0.6888 -0.2897 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6355 0.7864 -0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8885 -0.5187 0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4998 -0.3795 0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0071 -0.2690 -0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0917 1.0059 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8444 1.6767 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1251 -0.9685 -0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5210 1.1371 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8662 -1.7701 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2232 2.1541 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3693 -1.8156 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1337 0.1642 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6970 2.2807 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4857 -0.8786 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8673 -1.3413 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0210 1.3321 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1534 -0.4795 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3727 -1.1570 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5751 -2.3726 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2202 0.3053 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8415 0.2481 0.6974 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5380 -0.3336 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0258 0.2244 0.5007 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.8654 0.7765 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1060 1.2889 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2963 0.5791 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6224 0.7339 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9075 -0.9467 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4847 -0.2472 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2146 1.2790 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9417 1.8905 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6442 2.6249 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9160 -0.9605 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3878 1.2008 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9990 -2.1024 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3484 -2.5122 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6614 2.9539 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1175 2.3189 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0725 3.2432 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8018 2.3055 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0279 -0.0785 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9510 -1.8355 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5161 -0.9117 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6566 -1.3087 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5966 -2.3482 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3424 2.3127 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2460 1.3524 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5227 0.1969 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8859 -1.5015 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1786 -0.3214 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6515 -1.3852 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9162 -1.8916 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8255 -2.4518 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7812 -3.0972 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4531 -2.6706 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3995 1.3704 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8828 -0.1117 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7709 0.3859 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3935 -1.4159 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2922 -0.1970 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4772 -0.6131 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1195 0.7314 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6440 1.8256 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7168 -0.2826 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7316 2.1428 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4528 1.6578 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9718 0.8781 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 27 1 0 0 0 0 + 4 70 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 23 56 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 25 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 25 61 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 62 1 0 0 0 0 + 26 63 1 0 0 0 0 + 27 64 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 65 1 0 0 0 0 + 28 66 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 67 1 0 0 0 0 + 30 68 1 0 0 0 0 + 30 69 1 0 0 0 0 + 31 71 1 0 0 0 0 + 31 72 1 0 0 0 0 + 31 73 1 0 0 0 0 +M END +> +91453 + +> +0.8 + +> +1 + +> +12 +1 -0.56 +11 0.28 +15 0.06 +17 0.45 +18 0.56 +2 -0.56 +27 0.28 +3 -0.57 +30 0.28 +4 -0.68 +6 0.06 +70 0.4 + +> +3 + +> +11 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +5 1 8 11 13 18 rings +5 5 6 8 11 12 rings +6 10 14 21 22 24 27 rings +6 2 18 26 28 29 30 rings +6 5 6 7 9 15 17 rings +6 7 9 10 14 16 19 rings + +> +31 + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001653D00000001 + +> +116.7336 + +> +56.228 + +> +10 15 18410007763166479064 +10050765 1 18122344579662354889 +10299344 5 17676488354408406240 +11135926 11 18333725802594808799 +11315181 36 17894631478618349765 +11488393 25 17272867406581371150 +11578080 2 16700313438498283658 +11646440 116 18202289112409287432 +11963148 33 18335978752716749283 +12107698 1 16008750208177330869 +12166972 35 17167584916219766773 +12236239 1 17312823783709179500 +12516196 113 18343021086037104312 +12838862 33 18337094714870115173 +13073987 5 18336827485450378554 +13402501 40 18341895190403935081 +13533116 47 18339921511778257818 +13811026 1 18413673495751524015 +14251764 18 18040434403777969458 +14341114 176 18410578345086614559 +14394314 77 18270687455047850697 +14849402 71 18263084477896230628 +14856354 85 18187935014500921823 +15131766 46 14619074249427562856 +15183329 4 18334861614494509280 +15196674 1 18337954489496216435 +15419008 47 17989484117495769976 +15849732 13 17917994992464687492 +16087824 20 18337110044147231397 +18335252 98 18409454687221668699 +18608769 82 18410856594332038883 +18681886 176 18335698381693592817 +21033648 29 17844791755314588032 +21267235 1 18410017640889542037 +21279426 13 18265896852155376439 +21792961 116 17917721193601745656 +22224240 67 18408884044665023227 +23402539 116 18413103983324931637 +23559900 14 18342450500001193560 +23569943 247 17771081401552928374 +3004659 81 18260270763331721716 +3178227 256 18261688034030603721 +335352 9 18410293648351779685 +3383291 50 18262236732634353203 +34797466 226 16988846072778278428 +350125 39 18408604768574703757 +3545911 37 18341613702842853376 +3633792 109 15769508555737553774 +4073 2 18114750433280592202 +4093350 32 17346041073566699014 +4258327 124 17823152271063277284 +4325135 7 18408045104471477333 +4340502 62 18334011683975797858 +5104073 3 18268427940796629155 +5385378 56 18334859368206177491 +5486654 2 18408046212715496739 +5758199 1 18410858750394994251 +59682541 35 18410012182023000185 +59755656 215 18343587317303127567 +59755656 520 17240762925792136443 +6081469 158 10880000146368588656 +7226269 152 18343581845641549048 + +> +614.49 +19.77 +2.12 +1.09 +4.69 +0.34 +0.28 +-4.57 +-2.76 +-0.72 +-0.17 +0.45 +0.16 +0.54 + +> +1323.876 + +> +336.6 + +> +2 +5 +10 + +$$$$ +90454 + -OEChem-09031415243D + + 44 47 0 1 0 0 0 0 0999 V2000 + -0.0814 1.1663 -2.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2420 0.6104 0.9933 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7266 1.2788 0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6281 0.5610 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2093 1.1613 -0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5798 0.9992 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2396 -0.8328 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5506 1.5497 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7683 -0.7769 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1648 1.4474 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0744 0.5672 -1.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4632 -1.9329 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2716 0.7807 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1028 -0.2878 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2986 -2.9588 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6534 2.0859 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3434 0.0115 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7349 -1.6224 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8853 2.2797 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1789 -1.0488 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5899 -2.6632 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8134 -2.3756 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6328 0.5590 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0412 2.2452 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5421 0.2835 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8813 1.9606 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8685 -1.0262 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3311 1.3271 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7233 2.5718 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7066 -1.1825 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1217 -1.4314 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7396 2.4500 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2567 1.0321 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3102 -0.4748 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8988 -1.9102 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7290 0.8948 -2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4076 -3.7292 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8852 -3.0502 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0444 2.9418 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8051 -1.9238 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2472 3.2795 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1428 -0.8501 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3042 -3.6934 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4870 -3.1815 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 36 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 +M END +> +90454 + +> +0.6 + +> +1 +4 +2 +3 + +> +28 +1 -0.68 +10 0.27 +11 0.42 +12 -0.29 +13 -0.14 +15 -0.3 +16 -0.15 +17 0.31 +18 -0.15 +19 0.16 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +3 -0.62 +35 0.15 +36 0.4 +37 0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +5 0.27 +7 0.14 +9 0.27 + +> +4.2 + +> +8 +1 1 acceptor +1 1 donor +1 15 hydrophobe +1 2 cation +1 3 acceptor +6 14 17 18 20 21 22 rings +6 3 13 14 16 17 19 rings +8 2 4 5 6 7 8 9 10 rings + +> +22 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001615600000001 + +> +74.4503 + +> +40.626 + +> +10366900 7 18194409020026060328 +10447042 23 18126837420998523319 +10616163 171 18343587373275125071 +11370993 70 18412258454203368523 +11552529 35 18273209811561257439 +11582403 64 15877496067989585052 +12160290 23 16372954526973807149 +12363563 72 16805321123592451077 +12422481 6 18194992706989175859 +12506688 2 18263647264766475126 +12553582 1 18050857615422848926 +12596599 1 18270125595503853906 +12633257 1 18338801083289926690 +12714826 92 17388830682064949318 +12788726 201 17346329167910855105 +12892183 10 18131344228734127728 +13004483 165 18342448296957186159 +13140716 1 18411985723769464499 +13224815 77 18341897410864934902 +13533116 47 18413670206170078369 +13544653 18 18266180715708922907 +13583140 156 17988347260995011465 +14178342 30 18271810060091543994 +14223421 5 18342177773503086310 +14251757 17 17678706069604828463 +14289901 80 18342741853112209961 +14341114 328 17917440881416506011 +14787075 74 17554889145465833189 +14790565 3 18191876832638649332 +14844126 61 17034987928937303602 +15099037 8 18412263956467898771 +15664445 248 12112625429767939931 +17349148 13 18042122227257094299 +17492 89 18341615927425858103 +1813 80 17313115115546391452 +19141452 34 18335421210642838487 +19862831 5 13262691296249899140 +19930381 70 18196929083455219745 +200 152 18272643580552995773 +20681677 274 18341888589149841248 +20691752 17 17458061564614708514 +21069387 34 17968660535633192495 +21421861 104 18198365003176517307 +21673915 165 18338512057666095050 +21756936 100 17631162173455438032 +23559900 14 18341043060344633328 +3286 77 18411132567503018632 +3797600 57 17560246967017499512 +392239 28 17627503066770249282 +463206 1 17835800068907791327 +5104073 3 18413669123289720355 +7097593 13 18270689653489888992 +81228 2 16806445803665804980 +9709674 26 18261115217941529075 + +> +436.92 +8.35 +2.98 +1.36 +0.07 +1.55 +-0.3 +3.64 +1.79 +-0.17 +0.01 +0.63 +-0.59 +-0.74 + +> +957.444 + +> +232.1 + +> +2 +5 +10 + +$$$$ +89034 + -OEChem-09031415243D + + 23 22 0 1 0 0 0 0 0999 V2000 + -2.5071 -0.1695 -0.1858 S 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5463 0.3151 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7816 -1.6239 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6233 0.2909 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6249 1.7920 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6118 -1.6573 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0313 0.4661 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2090 -0.1879 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5056 0.3689 0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7884 0.6964 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7408 -0.2908 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0368 1.5472 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0834 0.2834 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2150 -0.0610 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1763 -1.2707 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5243 0.2346 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6506 1.7694 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7543 0.3886 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7254 0.4486 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6472 1.9367 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5015 2.1580 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8307 -2.2390 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5870 -2.0443 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 19 1 0 0 0 0 +M END +> +89034 + +> +0.6 + +> +1 +12 +15 +22 +3 +18 +9 +21 +23 +20 +4 +2 +8 +10 +16 +7 +5 +19 +14 +11 +17 +13 +6 + +> +14 +1 1.03 +10 0.11 +11 0.66 +2 -0.65 +20 0.36 +21 0.36 +22 0.4 +23 0.5 +3 -0.65 +4 -0.57 +5 -0.99 +6 -0.99 +7 0.11 +9 0.33 + +> +4 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +3 3 4 11 anion + +> +11 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00015BCA00000001 + +> +7.7683 + +> +30.505 + +> +10130415 120 18060420192376627089 +10219947 1 10735871768680119066 +11062470 55 17561363963251454673 +12932764 1 17749097907425503225 +14144814 61 18343019973582182251 +14325111 11 18341332279157759137 +14390081 3 14851603275883958548 +14577589 140 17275107219494045669 +15775835 57 18259708895293178123 +18186145 218 18410008849144221680 +20201158 50 18413107251357557490 +20211469 26 12247678249333132713 +20645477 70 18337107856705468246 +23380061 50 13614227179568050959 +23402539 116 14692567672929658057 +3248919 1 18270104816493806121 +93112 12 18411418440373285441 + +> +202.65 +6.6 +1.35 +0.91 +0.02 +0.16 +-0.26 +0.36 +-0.25 +-0.24 +0.19 +0.5 +-0.07 +-0.14 + +> +369.419 + +> +129.6 + +> +2 +5 +10 + +$$$$ +82153 + -OEChem-09031415243D + + 62 66 0 1 0 0 0 0 0999 V2000 + -3.7151 2.6509 -1.4982 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8683 0.4674 1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4258 2.2879 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7581 -2.8021 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9253 -0.6609 -1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2867 -2.5933 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2678 0.4790 2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4655 -0.6465 -0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5960 0.6266 -0.5855 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8501 0.3465 -1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8276 -0.0023 -0.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5168 -0.5924 0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9007 1.2585 -0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4538 1.5838 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8376 -1.5475 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6525 -1.8634 0.3318 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0478 -0.8450 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6329 1.6610 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5991 -1.4078 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1076 1.4288 -1.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4215 1.7862 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0005 -0.9255 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7160 0.5275 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3087 -1.6612 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6781 -1.6351 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9752 -2.1876 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8549 1.7338 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5788 2.7158 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7463 0.9439 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7021 -1.2229 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3172 0.0959 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5243 1.0780 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8557 -0.1455 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4875 -0.0270 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5318 1.1775 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3229 1.3776 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1907 2.6306 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9071 -1.0619 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3760 -2.4963 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0375 -2.3631 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2075 2.2715 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5372 2.2651 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0872 -2.3777 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6379 -1.6073 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1931 -0.8540 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2342 0.9897 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7218 -1.3047 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0842 -2.7256 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3655 -1.6073 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2835 -2.6285 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2497 -3.5922 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4846 -2.9956 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4597 -2.0094 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4830 1.1076 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3092 2.7305 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8995 1.3101 2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5235 2.3537 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9786 3.7354 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5524 2.7739 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1935 1.9235 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1107 -1.8463 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7332 -2.8409 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 51 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 26 1 0 0 0 0 + 6 62 1 0 0 0 0 + 7 31 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 28 1 0 0 0 0 + 22 26 1 0 0 0 0 + 23 29 2 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 30 2 0 0 0 0 + 25 50 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 28 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 61 1 0 0 0 0 +M END +> +82153 + +> +0.8 + +> +1 +2 + +> +25 +1 -0.34 +11 0.34 +13 0.28 +16 0.28 +17 0.28 +2 -0.56 +20 0.48 +21 0.56 +22 0.45 +23 -0.28 +25 -0.29 +26 0.34 +29 -0.14 +3 -0.56 +30 -0.14 +31 0.54 +4 -0.68 +5 -0.57 +50 0.15 +51 0.4 +6 -0.68 +60 0.15 +61 0.15 +62 0.4 +7 -0.57 + +> +3.6 + +> +14 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +3 21 27 28 hydrophobe +5 2 3 11 13 21 rings +5 8 9 11 13 14 rings +6 10 12 17 18 20 23 rings +6 17 23 25 29 30 31 rings +6 8 9 10 12 15 16 rings + +> +31 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000140E900000001 + +> +104.6517 + +> +71.815 + +> +10076449 9 18338245865095504038 +10319926 262 18041271076186682944 +10675989 125 16103589326819429284 +1100329 8 16463883919452071212 +11370993 144 18201443588288832329 +11405975 8 18344144791210234547 +11545043 162 17968093071215306585 +11552529 35 17630035207795202559 +11578080 2 17985553483811258744 +11595378 159 17168134659074814805 +12035758 1 18340757158016399754 +12236239 1 15339116810254879414 +12403259 415 18410011026682299236 +12422481 6 18187655682791772625 +12553582 1 17821727269074434069 +12633257 1 18060702779618089059 +12788726 201 16701758097676520384 +12925494 130 18192428564058222689 +13140716 1 18262799562454861501 +13224815 77 18261386793187096093 +13583140 156 18338222791481384238 +13675066 3 18407758149000257405 +13782708 43 18411706478377224131 +14178342 30 17749664091605732869 +14341114 176 18040444269444500823 +14790565 3 17395315949243408092 +14950920 106 18342749520034950555 +15238133 3 16773805761865727043 +15475509 84 18200037214043638448 +17349148 13 17418094295639142578 +17980427 23 15913028925271133192 +1813 80 16153714262479942487 +18608769 82 18114191873063263506 +20691752 17 17895186753133014446 +21033648 144 18130215060288562044 +21033648 29 18410280415605487545 +21033650 10 13398357918244861707 +21792934 111 18113623353449687569 +22122407 14 17488483926780624113 +22182313 1 18115010944558445132 +23559900 14 18113894927387122574 +268830 7 17775284997217833001 +2838139 119 15409191049285219360 +350125 39 18335428936714023486 +392239 28 18341323487449972993 +460360 51 16371825397177392347 +474 4 17417529232308669361 +508706 21 17895743024660132741 +5104073 3 18343021129203159507 +5252454 2 18056758956258980160 +5265222 85 18261690233281232526 +57724786 102 17846781844858322672 +6086070 43 17845637227125236140 +633830 44 16845297171597526388 + +> +595.48 +11.77 +2.85 +1.85 +4.65 +0.01 +0.26 +-0.64 +5.57 +-1.96 +0.23 +0.64 +-0.61 +1.23 + +> +1303.671 + +> +325.2 + +> +2 +5 +10 + +$$$$ +77553 + -OEChem-09031415243D + + 22 23 0 0 0 0 0 0 0999 V2000 + 0.2802 -1.6617 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9496 -2.1598 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6568 -0.0507 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9899 0.6586 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3019 -0.6942 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3752 0.1342 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4087 1.0579 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0310 1.5882 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6209 -1.1425 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0667 -1.3104 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7544 0.6353 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3593 1.1534 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6532 -0.2090 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0248 2.0007 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5983 2.1215 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8246 2.6533 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8475 -2.2019 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1667 1.8788 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6873 -0.5402 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4267 2.1818 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0759 2.0507 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8423 2.7719 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 11 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 9 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 17 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 +M END +> +77553 + +> +0.4 + +> +5 +4 +1 +3 +2 +6 + +> +19 +1 -0.23 +10 0.71 +11 0.49 +12 -0.15 +13 -0.15 +14 0.06 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.15 +2 -0.57 +3 -0.57 +4 0.03 +5 0.08 +6 0.03 +7 -0.18 +8 -0.15 +9 -0.15 + +> +1 + +> +5 +1 2 acceptor +1 3 acceptor +1 6 anion +6 1 4 5 6 7 10 rings +6 4 5 8 9 12 13 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00012EF100000005 + +> +43.9365 + +> +25.403 + +> +10608611 8 18340203089427663768 +10967382 1 18410011009607626092 +10980938 120 18334857165172076346 +11132069 177 18409724080275741656 +11471102 20 18337104575344737748 +12251169 10 18408038507348859080 +12491281 212 18409175410724634800 +13380535 21 18336558178337576438 +13380535 76 18411135831330263758 +13897977 150 18410008866382087164 +14144814 61 18409730638305830224 +14325111 11 18410855447248781517 +14897335 6 18410288133761334436 +15442244 35 18338515223220197818 +15536298 74 18342737408227032150 +15775835 57 18333454239890563364 +16945 1 18336264535681625386 +18186145 218 18340488841986014589 +20201158 50 18412826876214085150 +20510252 161 18198065978409261529 +20871998 184 18200318847918080487 +21267235 1 18410301310679157802 +21501502 16 18336545018673832526 +21524375 3 18411417272268710055 +2334 1 18265053720194802114 +23402539 116 18271796939530651965 +23402655 69 18341885269441022773 +23463225 33 18335137566475528168 +23552423 10 18187928455763717462 +23559900 14 18343304752543933596 +25 1 18337391517714498381 +2748010 2 18337957912416378862 +5104073 3 18410011026740140408 +528886 8 18410006646042120832 +53812653 166 18341326781958530872 +6333449 129 18410855503199283991 +69090 78 18412539925159307919 +7364860 26 18341048506896245606 +74978 22 18410577305393435432 +9709674 26 18342742922559293902 + +> +270.51 +5.95 +2.01 +0.64 +0.06 +0.26 +0.01 +-1.46 +-0.11 +0.59 +0.16 +0.08 +-0.06 +-0.26 + +> +588.95 + +> +147.2 + +> +2 +5 +10 + +$$$$ +73277 + -OEChem-09031415243D + + 10 10 0 0 0 0 0 0 0999 V2000 + -2.6080 0.0912 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3437 -1.1817 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2130 1.1513 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8987 0.0466 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1341 1.1925 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0034 -1.2228 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7681 -0.0770 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5709 2.1844 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4501 -2.2094 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8505 -0.1110 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 10 1 0 0 0 0 +M END +> +73277 + +> +0.4 + +> +1 + +> +10 +1 -0.18 +10 0.15 +2 -0.62 +3 -0.62 +4 0.49 +5 0.16 +6 0.16 +7 0.16 +8 0.15 +9 0.15 + +> +0 + +> +3 +1 2 acceptor +1 3 acceptor +6 2 3 4 5 6 7 rings + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00011E3D00000001 + +> +15.3075 + +> +15.227 + +> +20096714 4 18339361975684844587 +21040471 1 18266459999708753088 +23552423 10 17757003207093317254 +29004967 10 18334581213417826401 + +> +135.96 +2.65 +1.35 +0.6 +1.51 +0.02 +0 +-0.06 +0 +-0.35 +0 +0.03 +0 +0 + +> +269.817 + +> +81.5 + +> +2 +5 +10 + +$$$$ +73078 + -OEChem-09031415243D + + 88 94 0 1 0 0 0 0 0999 V2000 + 1.0514 0.3972 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6745 0.5554 -1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1097 2.8830 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8225 0.3927 1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6202 -0.8170 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5202 0.9812 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7181 3.6855 1.3457 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5681 -5.6401 -0.1876 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3275 2.6597 0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6846 -4.4648 -0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1491 2.6923 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1983 5.0136 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8992 3.8715 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3224 5.0664 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3102 -3.1621 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1961 2.7798 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0701 -5.7127 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2467 -3.1648 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8064 -4.4568 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6821 -4.7461 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7790 1.5596 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9516 -1.9406 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3614 3.2932 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2333 3.9139 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4825 -0.7313 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6170 2.3121 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7471 -1.9473 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0957 1.6247 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6511 -5.6985 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7655 -3.7333 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8212 2.8029 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3518 -0.7357 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9328 0.9575 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6258 3.2049 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1779 -2.8428 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3601 -3.6592 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2369 0.4990 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9312 2.7507 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6885 -1.7799 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1432 -1.8739 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3244 -2.6881 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2392 1.4010 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5288 0.4694 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1312 2.5298 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0520 0.9211 2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8737 0.5770 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5390 1.6765 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4946 -4.3772 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5163 5.7513 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6633 5.3517 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7892 5.1266 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5878 5.9822 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7646 2.1774 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1970 3.7998 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7223 -6.5872 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2304 -5.9094 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8547 -4.5207 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7964 -4.4346 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5602 -4.8135 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0581 -5.7288 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2544 -1.9300 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7801 2.3132 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8067 3.9989 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7132 3.2902 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8156 4.8233 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4584 -1.9482 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3283 -4.8395 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2425 -5.7498 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2446 -6.6091 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1485 0.2721 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4033 4.2593 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7382 -2.8897 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0633 -4.3486 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7051 3.4577 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4470 -1.1909 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7668 -2.6302 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4710 0.4124 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9986 1.3285 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0274 -0.4422 -3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1121 3.2025 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0988 2.6284 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0110 1.4927 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9847 0.8891 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3841 1.9448 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2457 0.3369 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9199 0.2590 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2548 -0.2651 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7672 1.4133 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 28 1 0 0 0 0 + 2 43 1 0 0 0 0 + 3 31 1 0 0 0 0 + 3 44 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 45 1 0 0 0 0 + 5 37 1 0 0 0 0 + 5 39 1 0 0 0 0 + 6 42 1 0 0 0 0 + 6 46 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 47 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 48 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 21 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 49 1 0 0 0 0 + 12 50 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 24 2 0 0 0 0 + 14 51 1 0 0 0 0 + 14 52 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 22 2 0 0 0 0 + 16 26 1 0 0 0 0 + 16 53 1 0 0 0 0 + 16 54 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 55 1 0 0 0 0 + 17 56 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 27 2 0 0 0 0 + 19 57 1 0 0 0 0 + 19 58 1 0 0 0 0 + 20 30 1 0 0 0 0 + 20 59 1 0 0 0 0 + 20 60 1 0 0 0 0 + 21 28 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 61 1 0 0 0 0 + 23 62 1 0 0 0 0 + 23 63 1 0 0 0 0 + 23 64 1 0 0 0 0 + 24 31 1 0 0 0 0 + 24 65 1 0 0 0 0 + 25 32 2 0 0 0 0 + 26 33 2 0 0 0 0 + 26 34 1 0 0 0 0 + 27 32 1 0 0 0 0 + 27 66 1 0 0 0 0 + 28 31 2 0 0 0 0 + 29 67 1 0 0 0 0 + 29 68 1 0 0 0 0 + 29 69 1 0 0 0 0 + 30 35 2 0 0 0 0 + 30 36 1 0 0 0 0 + 33 37 1 0 0 0 0 + 33 70 1 0 0 0 0 + 34 38 2 0 0 0 0 + 34 71 1 0 0 0 0 + 35 40 1 0 0 0 0 + 35 72 1 0 0 0 0 + 36 41 2 0 0 0 0 + 36 73 1 0 0 0 0 + 37 42 2 0 0 0 0 + 38 42 1 0 0 0 0 + 38 74 1 0 0 0 0 + 39 40 2 0 0 0 0 + 39 41 1 0 0 0 0 + 40 75 1 0 0 0 0 + 41 76 1 0 0 0 0 + 43 77 1 0 0 0 0 + 43 78 1 0 0 0 0 + 43 79 1 0 0 0 0 + 44 80 1 0 0 0 0 + 44 81 1 0 0 0 0 + 44 82 1 0 0 0 0 + 45 83 1 0 0 0 0 + 45 84 1 0 0 0 0 + 45 85 1 0 0 0 0 + 46 86 1 0 0 0 0 + 46 87 1 0 0 0 0 + 46 88 1 0 0 0 0 +M END +> +73078 + +> +1 + +> +2 +1 +3 + +> +56 +1 -0.17 +10 0.41 +11 -0.14 +12 0.27 +13 -0.14 +14 0.14 +15 -0.14 +16 0.14 +17 0.27 +18 -0.14 +19 0.14 +2 -0.36 +20 0.14 +21 0.08 +22 -0.15 +23 0.27 +24 -0.15 +25 0.08 +26 -0.14 +27 -0.15 +28 0.08 +29 0.27 +3 -0.36 +30 -0.14 +31 0.08 +32 0.08 +33 -0.15 +34 -0.15 +35 -0.15 +36 -0.15 +37 0.08 +38 -0.15 +39 0.08 +4 -0.36 +40 -0.15 +41 -0.15 +42 0.08 +43 0.28 +44 0.28 +45 0.28 +46 0.28 +5 -0.17 +6 -0.36 +61 0.15 +65 0.15 +66 0.15 +7 -0.81 +70 0.15 +71 0.15 +72 0.15 +73 0.15 +74 0.15 +75 0.15 +76 0.15 +8 -0.81 +9 0.41 + +> +6 + +> +14 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +1 8 cation +6 11 13 21 24 28 31 rings +6 15 18 22 25 27 32 rings +6 26 33 34 37 38 42 rings +6 30 35 36 39 40 41 rings +6 7 9 11 12 13 14 rings +6 8 10 15 17 18 19 rings + +> +46 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00011D7600000002 + +> +206.5927 + +> +71.11 + +> +10290309 65 18337107869906933749 +10439779 11 18195499662636378931 +11014199 57 17689717454769727235 +11135926 11 18334568049364631277 +11285246 1 18055387719604282734 +11399939 17 17981043016489789384 +11434127 23 17547569743825384124 +12128747 34 17258216797052253412 +12608794 3 17834988598886383480 +13560911 43 18046063753410905715 +140371 6 18121213186745879674 +14040221 299 18410567410068425716 +144659 178 17905325130956863974 +14725015 67 17979073013933227487 +15297060 5 18341057422762795800 +15320467 1 18410288091123001831 +15351339 4 18410853299775455658 +15400415 2 18337672035679497629 +15968369 26 18190442897460351353 +16112460 7 18342751714800551553 +17627616 140 18336832996252232631 +19319366 153 18410014355345413621 +20764821 26 18267000878241952339 +21796203 349 17472737661011958323 +21987440 362 18333447668870286734 +23516275 137 18189919551031180393 +42626532 9 16673874775465683498 +50677037 204 17617940236540527158 +5776283 40 18264227871278379142 + +> +901.48 +10.19 +9.92 +1.91 +12.83 +4.97 +0.31 +-1.9 +-1.51 +-8.51 +1.04 +-1.45 +-0.47 +-2.27 + +> +1982.644 + +> +486 + +> +2 +5 +10 + +$$$$ +72894 + -OEChem-09031415243D + + 19 19 0 0 0 0 0 0 0999 V2000 + 1.7655 0.2154 0.1071 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1931 1.4728 0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2145 -1.0465 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1378 0.2339 -1.5594 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0401 -2.2401 0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0155 0.2033 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7019 -0.9923 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 1.4231 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0959 -0.9684 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0551 1.4472 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7724 0.2515 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1264 2.3685 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6677 -1.8924 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5822 2.3968 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8578 0.2703 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5229 1.1013 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5347 -0.6204 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5860 -3.0913 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9660 -2.3026 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 1 0 0 0 0 +M END +> +72894 + +> +0.4 + +> +1 +2 + +> +19 +1 1.45 +10 -0.15 +11 -0.15 +12 0.15 +13 0.15 +14 0.15 +15 0.15 +16 0.42 +17 0.42 +18 0.4 +19 0.4 +2 -0.65 +3 -0.65 +4 -0.98 +5 -0.9 +6 -0.01 +7 0.1 +8 -0.15 +9 -0.15 + +> +1 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +1 5 donor +6 6 7 8 9 10 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00011CBE00000001 + +> +22.2424 + +> +30.463 + +> +12524768 44 18129386062632842421 +12716758 59 18340216274945289246 +12897270 3 18411699868142305213 +12932764 1 18411423912119455049 +14325111 11 18410851053739895881 +15775835 57 18336270058888404744 +16945 1 18270119002902601481 +20645464 45 18131066077882606536 +20645476 183 17894923965474573743 +20871998 184 17912928567190085719 +21028194 46 18261954055250746105 +21040471 1 18409168817886369255 +23552423 10 18187083918848100131 +23559900 14 18128543661719347934 +2748010 2 18411134775015975413 +369184 2 18341041982439652185 +5084963 1 17749668493593341289 +66348 1 18410011061031156697 +8030462 33 18334013908225174559 + +> +208.52 +3.67 +1.81 +0.84 +0.11 +0.4 +0.23 +-0.57 +0.06 +-0.17 +-0.17 +0.53 +-0.07 +-0.01 + +> +421.837 + +> +122 + +> +2 +5 +10 + +$$$$ +72493 + -OEChem-09031415243D + +109112 0 1 0 0 0 0 0999 V2000 + -2.1589 0.8811 2.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1757 1.3953 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4903 -2.0390 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8642 0.2184 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4176 4.2543 2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0540 0.5854 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1095 4.3202 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5054 -2.8249 1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0970 2.4822 -2.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8811 -1.5690 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7140 -6.1711 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1634 -6.2598 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8279 2.6269 -0.9746 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4565 2.1286 2.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0541 2.0778 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6377 0.6932 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2166 0.3784 -0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7355 1.4582 3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1709 0.2851 -1.2128 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3392 3.2706 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9843 -0.7077 -0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0842 3.1391 0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7666 0.6310 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5956 3.0155 0.5975 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1374 -0.6531 -1.9470 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4870 0.8453 -0.4955 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8818 -0.0627 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5146 2.3565 -0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4472 1.9889 -0.8397 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.9022 1.5008 -0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6708 4.3306 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2817 0.8281 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2114 0.7316 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1683 -0.3637 0.6690 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7116 -2.5564 0.5199 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4564 -0.6323 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1794 -1.8086 -2.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6242 -3.7803 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4904 3.0859 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9038 -5.0215 -0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4360 -5.2056 0.6953 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2550 -3.9096 0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.4312 0.1511 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4131 -1.0916 1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8846 3.0810 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1599 2.2496 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5390 -4.0399 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7342 -6.2941 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1084 2.5159 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5603 2.7798 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0545 -0.0986 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6988 -0.6077 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9305 0.9696 3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5019 1.8718 3.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2640 1.2818 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4217 -0.3456 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7200 2.2280 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5054 1.4268 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3496 0.7658 3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2492 -0.3507 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7248 2.4309 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0777 0.2862 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4789 0.1012 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3683 -1.0420 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1808 -0.0727 -3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6430 0.6833 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5368 2.4876 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3158 2.8096 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0462 0.8024 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0637 4.2560 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5786 4.3813 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9998 5.2849 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2096 0.3921 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1879 1.4172 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1862 0.2321 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1931 -1.0969 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2384 -1.8396 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2462 -1.8864 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9936 -1.6597 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3616 -2.7707 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9687 -3.9885 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5157 -3.5858 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5758 2.8785 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3334 2.7725 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5800 4.1690 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7126 -4.9230 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2500 -5.5141 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6241 4.6608 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5409 -3.6608 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3983 0.3899 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3146 -0.9376 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4478 0.4437 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3834 -1.5974 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6344 -1.8312 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3859 -0.3922 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1979 1.7548 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0666 2.2648 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9871 3.6271 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6955 3.8090 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8737 3.0532 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5441 1.3453 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2157 2.1515 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0924 -3.1001 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1818 -4.8398 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3195 -4.2288 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3485 -5.9926 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4544 -5.4744 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3083 -6.3484 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2724 -7.2272 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 34 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 32 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 88 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 42 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 96 1 0 0 0 0 + 10 36 2 0 0 0 0 + 11 40 1 0 0 0 0 + 11 48 1 0 0 0 0 + 12 41 1 0 0 0 0 + 12106 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 49 1 0 0 0 0 + 15 50 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 51 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 52 1 0 0 0 0 + 18 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 27 1 0 0 0 0 + 19 55 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 56 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 31 1 0 0 0 0 + 22 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 23 59 1 0 0 0 0 + 23 60 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 61 1 0 0 0 0 + 25 36 1 0 0 0 0 + 25 37 1 0 0 0 0 + 25 62 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 63 1 0 0 0 0 + 27 64 1 0 0 0 0 + 27 65 1 0 0 0 0 + 27 66 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 39 1 0 0 0 0 + 28 67 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 68 1 0 0 0 0 + 30 33 1 0 0 0 0 + 30 69 1 0 0 0 0 + 31 70 1 0 0 0 0 + 31 71 1 0 0 0 0 + 31 72 1 0 0 0 0 + 32 43 1 0 0 0 0 + 32 73 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 74 1 0 0 0 0 + 33 75 1 0 0 0 0 + 34 44 1 0 0 0 0 + 34 76 1 0 0 0 0 + 35 38 1 0 0 0 0 + 35 77 1 0 0 0 0 + 37 78 1 0 0 0 0 + 37 79 1 0 0 0 0 + 37 80 1 0 0 0 0 + 38 40 1 0 0 0 0 + 38 81 1 0 0 0 0 + 38 82 1 0 0 0 0 + 39 83 1 0 0 0 0 + 39 84 1 0 0 0 0 + 39 85 1 0 0 0 0 + 40 41 1 0 0 0 0 + 40 86 1 0 0 0 0 + 41 42 1 0 0 0 0 + 41 87 1 0 0 0 0 + 42 47 1 0 0 0 0 + 42 89 1 0 0 0 0 + 43 90 1 0 0 0 0 + 43 91 1 0 0 0 0 + 43 92 1 0 0 0 0 + 44 93 1 0 0 0 0 + 44 94 1 0 0 0 0 + 44 95 1 0 0 0 0 + 45 97 1 0 0 0 0 + 45 98 1 0 0 0 0 + 45 99 1 0 0 0 0 + 46100 1 0 0 0 0 + 46101 1 0 0 0 0 + 46102 1 0 0 0 0 + 47103 1 0 0 0 0 + 47104 1 0 0 0 0 + 47105 1 0 0 0 0 + 48107 1 0 0 0 0 + 48108 1 0 0 0 0 + 48109 1 0 0 0 0 +M END +> +72493 + +> +1.2 + +> +1 +8 +23 +14 +12 +6 +24 +10 +15 +16 +21 +29 +9 +11 +4 +25 +27 +19 +20 +18 +2 +13 +17 +22 +28 +5 +26 +3 +7 +30 + +> +40 +1 -0.3 +10 -0.57 +106 0.4 +11 -0.56 +12 -0.68 +13 -0.81 +14 0.05 +15 0.09 +17 0.28 +18 -0.05 +2 -0.56 +20 0.51 +21 0.28 +22 0.06 +24 0.28 +25 0.06 +26 0.56 +29 0.28 +3 -0.56 +30 0.27 +32 0.28 +34 0.28 +35 0.56 +36 0.66 +4 -0.56 +40 0.28 +41 0.28 +42 0.28 +45 0.27 +46 0.27 +48 0.28 +5 -0.57 +53 0.1 +54 0.1 +6 -0.43 +7 -0.68 +8 -0.56 +88 0.4 +9 -0.68 +96 0.4 + +> +11 + +> +17 +1 1 acceptor +1 10 acceptor +1 11 acceptor +1 12 acceptor +1 12 donor +1 13 cation +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 acceptor +1 7 donor +1 8 acceptor +1 9 acceptor +1 9 donor +6 4 26 29 30 33 34 rings +6 8 35 38 40 41 42 rings + +> +48 + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00011B2D00000001 + +> +154.9221 + +> +86.374 + +> +11007060 377 18343311361902912376 +11285246 1 17553455361166422751 +11297750 10 17619911003616474551 +11991303 11 18341343248873784292 +12788726 201 18201440311371476688 +14790565 3 18336821988166734686 +15200665 1 18337685160576164838 +15790856 291 17988064690712054478 +16112460 7 18333447643474814064 +19319366 153 18269546157407983335 +4058900 60 18409730621162858358 +4616759 239 18123740114376725728 + +> +912.4 +14.46 +8.54 +2.58 +19.46 +15.24 +-0.35 +-18.23 +6.26 +-5.68 +-1.22 +-0.17 +-1.5 +-4.38 + +> +1854.388 + +> +527.6 + +> +2 +5 +10 + +$$$$ +72326 + -OEChem-09031415243D + + 82 86 0 1 0 0 0 0 0999 V2000 + -6.0058 1.3789 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7890 -2.8314 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5843 -0.9762 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8981 -0.8888 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2427 0.4621 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7525 0.1825 0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7961 0.5700 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2123 0.2106 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8884 -1.1708 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5616 -0.5067 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6430 -2.2725 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4993 -1.9706 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3575 1.5008 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0717 1.5576 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1380 -2.2062 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9736 -1.9184 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2334 1.1792 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.1401 -0.4497 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2983 1.9937 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3038 -0.8445 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4682 -1.5094 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8029 -0.4828 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6011 0.5487 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0627 0.4355 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6528 1.0231 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6317 2.0233 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9870 -1.6739 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1454 2.5873 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7009 -1.0311 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7276 -1.3192 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2828 2.7785 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9540 3.6205 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2193 0.7580 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8022 -0.1269 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1840 0.4267 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3235 -0.2535 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1464 -2.9642 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5808 -2.7480 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1364 -2.9975 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4723 -1.7724 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3069 1.2865 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7869 2.5047 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0712 2.0025 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6241 2.2401 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5813 -3.2040 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2310 -1.9573 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5097 -2.6394 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0988 -2.2679 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1181 1.1661 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5680 2.4802 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3705 2.6511 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3177 -0.7768 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0693 -1.5737 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4336 -1.6484 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0102 -2.5010 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1093 -0.8572 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7805 -0.4096 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2579 -1.2281 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3221 0.4826 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1862 0.4355 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2340 1.1272 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0206 0.8693 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0957 -0.5982 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3169 0.9630 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5770 1.1309 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0363 3.0412 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4489 1.8291 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0207 -1.9110 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4704 -0.9493 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7973 -1.0092 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3552 -0.4547 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4020 -2.0728 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8197 -1.2242 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5091 -2.3821 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3453 -1.0400 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3335 2.2943 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2217 -3.5907 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3947 2.4166 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3790 3.8418 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1611 2.2855 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8892 4.6385 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8565 3.4742 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 1 76 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 77 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 49 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 52 1 0 0 0 0 + 20 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 21 55 1 0 0 0 0 + 21 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 22 59 1 0 0 0 0 + 23 60 1 0 0 0 0 + 23 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 24 63 1 0 0 0 0 + 24 64 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 65 1 0 0 0 0 + 26 66 1 0 0 0 0 + 26 67 1 0 0 0 0 + 27 68 1 0 0 0 0 + 27 69 1 0 0 0 0 + 28 31 1 0 0 0 0 + 28 32 2 0 0 0 0 + 29 70 1 0 0 0 0 + 29 71 1 0 0 0 0 + 29 72 1 0 0 0 0 + 30 73 1 0 0 0 0 + 30 74 1 0 0 0 0 + 30 75 1 0 0 0 0 + 31 78 1 0 0 0 0 + 31 79 1 0 0 0 0 + 31 80 1 0 0 0 0 + 32 81 1 0 0 0 0 + 32 82 1 0 0 0 0 +M END +> +72326 + +> +0.8 + +> +1 + +> +12 +1 -0.68 +17 0.14 +2 -0.68 +25 0.28 +27 0.28 +28 -0.28 +31 0.14 +32 -0.3 +76 0.4 +77 0.4 +81 0.15 +82 0.15 + +> +4.6 + +> +10 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +3 18 29 30 hydrophobe +5 8 9 17 20 23 rings +6 3 4 5 6 13 14 rings +6 3 5 7 10 12 16 rings +6 4 6 8 9 11 15 rings +6 7 10 18 19 25 26 rings + +> +32 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00011A8600000001 + +> +165.3227 + +> +50.842 + +> +10595046 47 18410853308655534277 +10906281 52 17988379117136327503 +12107183 9 17976817588818517384 +12166972 35 18409732854582989892 +12236239 1 17989486316291333334 +12403260 363 18340201895210256849 +12422481 6 17967810544225245549 +12616971 3 18272645736362970799 +12633257 1 18339359665483322738 +12788726 201 17274834523399113001 +13224815 77 18202289099766549274 +13533116 47 18041556936905771314 +13583140 156 18113629970954885448 +13782708 43 17749106638909913059 +13785724 45 17979917103925072990 +13811026 1 18409162251340368147 +14251764 38 18337114470965829021 +14528608 73 18342740749337321660 +14787075 74 18413670231718349035 +14790565 3 18342460386709433877 +14856354 85 16559036034557714695 +15183329 4 18342172250602431063 +15196674 1 18413388739640799453 +15788980 27 17968100781140519299 +17349148 13 17917993862608408083 +17844677 252 18335425651349125461 +18681886 176 18202279204779298634 +20511986 3 18271230703705611784 +20715895 44 18268144249849297989 +21033648 144 18336539529526605516 +21033648 29 17240751891762313301 +21267235 1 18343029882256779086 +21315764 268 18261105240953975197 +21859007 373 17460300067647716797 +22149856 69 17704082793879436211 +23522609 53 17772778137062442025 +23559900 14 18201162057667912278 +23569943 247 16879617172928514082 +2838139 119 18343298210301563101 +3004659 81 18412262818327685602 +335352 9 18412827989327845110 +34797466 226 17918000502649018647 +3493558 16 18411425007263003077 +350125 39 18411419523216987532 +3680242 22 18339361864089821226 +4015057 19 18409164433094499729 +4058900 60 17969793063086081564 +4073 2 18114185297615968130 +4325135 7 18202561783235381727 +4340502 62 17967529120872336666 +460360 51 18268165192062126833 +474 4 18261394489953087206 +5104073 3 18409733958790102963 +5283173 99 18336261245890073285 +6086070 43 17971452040683670724 +67856867 119 18412538825563219088 + +> +646.81 +14.28 +3.18 +1.42 +7.25 +1.18 +0.02 +2.52 +0.47 +-3.39 +-0.06 +0.19 +-0.21 +-0.89 + +> +1365.268 + +> +361.6 + +> +2 +5 +10 + +$$$$ +72287 + -OEChem-09031415243D + + 47 49 0 1 0 0 0 0 0999 V2000 + -0.8838 1.9389 1.8208 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2227 0.9053 -1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5839 0.2141 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0628 -3.6722 0.9903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1365 -2.1599 -0.9838 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4611 -0.9204 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6119 -2.5812 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2196 -3.3452 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6152 0.7758 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8885 0.7028 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6053 1.5955 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1465 1.5153 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8616 0.5734 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9761 0.4325 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6604 -4.0295 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4440 -3.3051 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7964 2.1560 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4409 2.0034 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0418 1.1367 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2595 0.9243 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0097 1.9262 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4929 1.7077 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3900 1.5055 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1677 -1.9050 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1103 -0.6379 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4112 -1.2750 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6291 -2.8907 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7147 -1.7247 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7699 -4.1903 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7395 -3.0519 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7794 -3.6968 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9496 -0.0124 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8722 -0.1118 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6941 -3.2024 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1917 -4.8917 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6891 -4.3252 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0910 -3.3257 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8863 -4.0423 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5183 -2.3247 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7900 2.7791 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6432 2.6218 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0702 0.7047 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8831 2.3930 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4876 2.0934 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5962 1.1235 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3314 2.5990 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2364 1.2164 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 19 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 +M END +> +72287 + +> +0.8 + +> +1 +6 +7 +10 +4 +3 +8 +2 +9 +5 + +> +28 +1 -0.2 +10 0.1 +11 0.1 +12 0.1 +13 -0.15 +14 -0.15 +15 0.27 +16 0.27 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.36 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.28 +3 -0.57 +32 0.15 +33 0.15 +4 -0.81 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +6 0.37 +7 0.27 +9 0.1 + +> +5.4 + +> +7 +1 2 acceptor +1 3 cation +1 4 cation +1 8 hydrophobe +6 1 3 9 10 11 12 rings +6 10 12 14 18 20 22 rings +6 9 11 13 17 19 21 rings + +> +23 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00011A5F00000001 + +> +92.34 + +> +35.551 + +> +10764073 3 13958587573031191612 +107951 10 18335143124221660550 +10906281 52 17703246104048442288 +1100329 8 18337386020436629586 +11045515 52 10231757773161299704 +11578080 2 17753893801300714821 +11582403 64 13155340826106164359 +12156800 1 17099223901723046514 +12160290 23 17976796998518557263 +12549972 3 17985822864450350816 +12553582 1 17260195393964513279 +12592029 89 18189332385872470448 +12644460 14 17915191122298166993 +12788726 201 17762318611073136498 +13083527 12 17977091367192786033 +13135754 10 17606412191977478794 +133893 2 17902479655109812199 +13681431 1 17763171449981254175 +14955137 171 17985819329059639502 +15463212 79 18189322628060695408 +1813 80 17620749484259056375 +20567600 347 18412544297525634071 +20600515 1 16753795479079357093 +20645476 183 18336825398223263132 +21421861 104 17837505054748540673 +21524375 3 18413385432173259501 +23419403 2 17762669110627925871 +23558518 356 17980184602560555900 +23559900 14 17270031693584625229 +2748010 2 16260637610547762769 +298252 57 17203889664802842797 +3380486 145 17191786498534132662 +3383291 50 18131071533087873462 +35225 105 18193276514348967922 +3759504 43 18335143141264249612 +394222 165 18268991986235696771 +404807 78 17681807917057318263 +4058900 60 18263938647779823552 +4340502 62 18265071175648963553 +576247 118 17039228182285540730 +59755656 215 18200872984967817599 +59755656 520 18410854378002242588 +6138700 20 17986962851870808846 +81228 2 17762319719501590709 +9709674 26 17558255798826186788 +9981440 41 16480746558263039080 + +> +461.35 +6.81 +4.71 +1.9 +1.6 +6.93 +-0.36 +-7.43 +1.96 +0.99 +-2.48 +-0.2 +1.31 +-0.32 + +> +963.053 + +> +264.2 + +> +2 +5 +10 + +$$$$ +72281 + -OEChem-09031415243D + + 36 38 0 1 0 0 0 0 0999 V2000 + 0.5141 -0.7165 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4363 2.9075 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7353 1.6876 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7287 -0.1582 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1906 -0.0387 -2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6374 -3.0583 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1075 0.4523 0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3568 1.7161 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6096 0.2884 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5963 0.5529 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8543 1.8292 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8834 -0.6497 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2208 0.1990 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3808 0.2282 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9933 0.5452 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5713 -1.8637 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6046 0.0489 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6753 -0.6721 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9664 -1.8737 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7646 0.0782 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3765 -0.0115 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2364 -1.4911 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1764 0.5071 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1032 2.6029 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1261 1.7019 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6235 0.2332 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9189 0.2969 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0227 -2.8023 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7628 -0.6887 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3599 0.0325 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6809 1.4608 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5032 0.0217 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5934 -2.8800 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8534 -2.0426 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3264 -1.4419 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9694 -2.0104 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 15 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 12 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 27 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 29 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 30 1 0 0 0 0 + 22 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +72281 + +> +0.6 + +> +1 +7 +12 +9 +5 +4 +15 +8 +6 +2 +13 +3 +10 +14 +11 + +> +30 +1 -0.36 +10 0.09 +11 0.42 +12 0.08 +13 -0.15 +14 -0.15 +15 0.08 +16 -0.15 +17 0.08 +18 -0.15 +19 0.08 +2 -0.57 +20 -0.15 +21 0.08 +22 0.28 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.53 +30 0.15 +31 0.45 +32 0.45 +33 0.45 +4 -0.36 +5 -0.53 +6 -0.53 +7 0.42 +8 0.06 +9 -0.14 + +> +2.6 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +6 1 7 8 10 11 12 rings +6 10 12 15 16 18 19 rings +6 9 13 14 17 20 21 rings + +> +22 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +63 + +> +00011A5900000001 + +> +73.6392 + +> +45.702 + +> +10366900 7 17385446505481024283 +10411042 1 18194121816423105338 +11471102 20 18409169926478730480 +11796584 16 16443342027874578162 +12107183 9 17910968937132824129 +12236239 1 17846221063984302073 +12616971 3 17917710214889961797 +12788726 201 17203341000464289091 +13009979 54 17702673133724608786 +13134695 92 18410293601487324228 +13140716 1 18123469642847536848 +13167823 11 18131071515358682387 +13533116 47 18272370888399394179 +13544653 18 18335989662196281748 +13782708 43 17749390369229705499 +13862211 1 18337392635181923138 +13955234 65 18341610485865240312 +14386348 63 17749112201113574505 +15196674 1 18338237067952727936 +15788980 27 18201716224112116893 +15848702 151 18411421683047116253 +15961568 22 16082220773320022900 +17349148 13 17989488511072518439 +17357779 13 18114455678328331812 +17844677 252 18410017602572595909 +1813 80 18200044927904478988 +18186145 218 17530966852137296001 +18222031 100 18341897338383513714 +200 152 18343864416156517425 +20028762 73 18272932678849938878 +20645477 70 18334294266753059306 +21033648 29 17894900850287790189 +21033650 10 15864917500031889260 +21065198 48 18130797732631560513 +21065201 7 16443064997571703433 +21267235 1 18341900654240723566 +21641784 216 17969524636225772676 +221357 26 18260261928641996813 +22224240 67 18270956964624800488 +22393880 68 17894902997781968067 +22646028 1 17988923357816432195 +23175994 123 18040723549883113301 +23557571 272 17167857582534908229 +23559900 14 16950575401388008491 +2871803 45 18113902611463546650 +314194 84 18272927224129968887 +33824 294 18408885148888206786 +345986 75 17987513719843856288 +34797466 226 16732997426255352198 +4073 2 18114188591977164635 +42630746 31 18412828018981353920 +46194498 28 17676489500969697381 +465052 167 18343306950517948934 +474 4 18198061580748437344 +5104073 3 18272370819590383593 +5281201 14 17894914018351350493 +573450 72 17132114624115824881 +602551 16 15195275464961939188 +7970288 3 18194682570894618002 + +> +417.53 +12.63 +2.19 +1.09 +9.05 +0.19 +-0.11 +5.12 +-0.45 +-3.78 +-0.08 +1.64 +-0.05 +-0.03 + +> +920.917 + +> +224.4 + +> +2 +5 +10 + +$$$$ +72131 + -OEChem-09031415243D + + 49 53 0 1 0 0 0 0 0999 V2000 + 5.0693 -0.4346 -1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5914 -3.1699 0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8628 -2.6038 -1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0418 1.9175 0.0463 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1069 -1.1173 -0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2787 0.0368 -0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4420 1.4862 0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8319 -0.4263 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1692 0.5522 -0.5102 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3246 -0.8777 0.5392 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3910 2.4097 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8638 2.0026 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7556 -0.3654 0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9073 1.0842 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5937 0.1450 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9964 2.8652 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6301 1.0138 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3915 2.4761 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2252 -2.2871 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8212 0.2465 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4652 -1.0865 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1709 0.5502 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3979 -2.1297 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1126 -0.4846 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7299 -1.8031 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4397 0.0290 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2775 1.4926 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6479 -0.5103 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6798 -1.4273 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0041 0.5736 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1195 -0.8922 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5172 3.4161 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5472 2.4854 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9733 3.0122 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0508 2.0806 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4758 -1.0025 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9055 1.4585 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8100 1.1299 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0185 2.9007 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7719 3.8794 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1626 3.0467 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4541 2.7374 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5785 -1.9524 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9837 -0.1227 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4845 1.5736 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5321 -4.0977 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1019 -3.1570 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1547 -0.2552 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4782 -2.5912 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 44 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 46 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 43 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 +M END +> +72131 + +> +0.6 + +> +1 +4 +2 +3 + +> +26 +1 -0.68 +10 0.06 +11 0.27 +13 0.28 +15 -0.33 +16 0.27 +17 -0.18 +18 0.18 +19 0.66 +2 -0.65 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.57 +4 -0.81 +43 0.27 +44 0.4 +45 0.15 +46 0.5 +47 0.15 +48 0.15 +49 0.15 +5 0.03 +9 0.45 + +> +2.6 + +> +13 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +3 2 3 19 anion +5 5 15 17 20 21 rings +6 20 21 22 23 24 25 rings +6 4 6 7 8 9 11 rings +6 4 9 15 16 17 18 rings +6 6 7 10 12 13 14 rings + +> +25 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000119C300000001 + +> +48.9747 + +> +66.241 + +> +10366900 7 18260839210853396344 +10616163 171 18413107238820529590 +10906281 52 18115884051523259624 +11578080 2 17315056789115457836 +11963148 33 18335413625531270738 +12107183 9 17908709432105390945 +12236239 1 17988365961614511713 +12553582 1 18340474642982292206 +12596602 18 17418097667003743787 +13140716 1 17979346787743296048 +13150687 139 17898595283289629268 +13402501 40 18409449214926872898 +13533116 47 18343020008290021801 +13544653 18 18261116283393806177 +13685833 64 18261678172922958763 +14341114 176 18341899592935194145 +14617045 38 18410299116066745246 +14790565 3 17761215809606803340 +14840074 17 17988639735530310039 +14863182 85 18336550512206023342 +15196674 1 18410855490625826329 +15250474 111 18127684040657170871 +15352361 1 18409729569201604953 +15664445 248 18264507233126067956 +15927050 60 17404302296938309116 +16992610 120 18048039860234696692 +17349148 13 17821447975846306784 +17492 89 18338513015575794426 +17844677 252 18412550898748196569 +17857418 61 18411133654230062123 +1813 80 17603307046359565573 +19141452 34 18271806865231656335 +1979834 28 18131068242757399474 +20028762 73 18272086153706932743 +21033648 29 13758081757887235819 +21033650 10 15648172954612424836 +21197605 99 18195530526097709971 +21267235 1 18410863169626158636 +21279426 13 18263357006935403765 +21421861 104 18261946371739026410 +22950370 63 18408888434163700179 +23522609 53 18120124786077945676 +23559900 14 18410850005778600625 +239999 70 18201726171768051702 +3004659 81 18186801400194252148 +314194 84 18339642368957693595 +335352 9 18410012135907371053 +3421961 26 18411134744771810952 +350125 39 18412545426923158968 +3633792 109 18410283706705041919 +4073 2 18187932845362985643 +4214541 1 18411418393413774169 +4461854 278 17842854488077402871 +463206 1 18266457805107487671 +5104073 3 18270676455102926784 +5283173 99 18042392570080046477 +59755656 215 18408040727741572998 +6823239 73 17987529117460257582 +9709674 26 18408045108497607634 + +> +486.92 +12.96 +3.15 +0.79 +6.9 +0.29 +-0.03 +5.49 +1.59 +-1.42 +-0.05 +-0.46 +0.16 +0.08 + +> +1076.386 + +> +257 + +> +2 +5 +10 + +$$$$ +72067 + -OEChem-09031415243D + + 72 75 0 1 0 0 0 0 0999 V2000 + 7.5940 -0.6348 0.9008 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0272 0.3469 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7575 -1.5545 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1967 -1.0753 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0678 1.7293 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4903 -2.1576 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8728 2.8972 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6290 -2.6157 -0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0365 -3.2176 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2773 0.1027 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8911 3.8988 -2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2887 1.7339 -1.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9750 -0.3634 -0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.2287 0.7227 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.8905 -1.3358 -0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.9122 1.3571 0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6589 -0.5906 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1787 2.0688 -0.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4044 2.5262 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9386 1.4552 1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4175 0.2028 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1289 2.3617 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3011 -0.6477 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1966 0.9404 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7478 -0.3000 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4275 -1.2657 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9449 -0.1173 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8025 -1.7951 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5564 -2.1017 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4178 1.1198 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5533 -1.1551 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5662 0.1810 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9765 -1.0691 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7231 2.6843 -2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8958 -0.5327 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7889 -2.3224 -2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1392 2.0644 -3.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0658 -4.4202 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7876 0.8788 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7154 0.0795 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7616 0.2924 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2824 -2.0080 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4190 1.8809 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1684 -0.0636 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7133 2.9702 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5264 3.1068 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0369 3.2284 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1728 1.8918 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7628 1.1875 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7814 3.1823 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5586 1.8728 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6160 0.5346 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4450 -1.4959 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5981 2.1271 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1334 -1.5797 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0639 0.7582 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6231 2.0326 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1182 -2.0183 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0335 3.5296 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3039 -1.5819 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4438 -3.0817 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2539 -1.3421 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8251 -2.3555 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4884 1.5069 -4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6755 2.8477 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8698 1.3879 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4656 -5.2180 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7169 -4.3060 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0566 -4.6993 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5204 1.7539 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1605 0.8500 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8310 0.9778 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 35 1 0 0 0 0 + 1 39 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 53 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 54 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 55 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 59 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 32 2 0 0 0 0 + 11 34 2 0 0 0 0 + 12 18 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 56 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 27 2 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 28 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 30 2 0 0 0 0 + 25 31 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 29 2 0 0 0 0 + 27 52 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 57 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 58 1 0 0 0 0 + 32 35 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 60 1 0 0 0 0 + 34 37 1 0 0 0 0 + 36 61 1 0 0 0 0 + 36 62 1 0 0 0 0 + 36 63 1 0 0 0 0 + 37 64 1 0 0 0 0 + 37 65 1 0 0 0 0 + 37 66 1 0 0 0 0 + 38 67 1 0 0 0 0 + 38 68 1 0 0 0 0 + 38 69 1 0 0 0 0 + 39 70 1 0 0 0 0 + 39 71 1 0 0 0 0 + 39 72 1 0 0 0 0 +M END +> +72067 + +> +1 + +> +1 +109 +26 +105 +125 +122 +42 +121 +6 +99 +138 +142 +132 +5 +73 +67 +56 +81 +152 +89 +28 +103 +96 +84 +129 +85 +82 +116 +38 +27 +110 +91 +65 +51 +126 +150 +72 +140 +128 +69 +101 +114 +90 +75 +53 +66 +147 +22 +31 +36 +39 +50 +149 +146 +107 +112 +134 +45 +20 +52 +139 +141 +117 +62 +127 +104 +44 +97 +148 +133 +145 +40 +131 +144 +63 +9 +55 +80 +137 +18 +14 +17 +12 +100 +15 +21 +98 +102 +49 +35 +136 +41 +61 +94 +87 +95 +32 +11 +7 +86 +120 +19 +59 +33 +47 +151 +119 +43 +46 +58 +135 +25 +70 +123 +16 +118 +64 +88 +74 +108 +8 +111 +34 +79 +92 +48 +29 +57 +143 +13 +60 +113 +23 +37 +71 +78 +83 +130 +68 +124 +30 +10 +77 +24 +115 +2 +93 +4 +54 +106 +3 +76 + +> +47 +1 -0.33 +10 -0.57 +11 -0.57 +12 -0.73 +13 0.28 +14 0.28 +15 0.28 +16 0.28 +17 0.56 +18 0.44 +2 -0.56 +20 0.14 +21 -0.14 +22 0.28 +23 0.03 +24 -0.14 +25 -0.03 +26 0.08 +27 -0.15 +28 0.08 +29 0.08 +3 -0.36 +30 -0.14 +31 -0.15 +32 0.54 +33 -0.15 +34 0.57 +35 0.12 +36 0.28 +37 0.06 +38 0.28 +39 0.23 +4 -0.68 +5 -0.68 +52 0.15 +53 0.4 +54 0.4 +55 0.4 +56 0.37 +57 0.15 +58 0.15 +59 0.4 +6 -0.68 +60 0.15 +7 -0.68 +8 -0.36 +9 -0.36 + +> +9.8 + +> +20 +1 10 acceptor +1 11 acceptor +1 12 donor +1 2 acceptor +1 3 acceptor +1 39 hydrophobe +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 9 acceptor +6 2 13 14 15 16 17 rings +6 21 23 26 27 28 29 rings +7 18 19 20 21 23 24 25 rings +7 24 25 30 31 32 33 35 rings + +> +39 + +> +5 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001198300000001 + +> +157.4259 + +> +101.596 + +> +10076449 9 18114180814207960236 +10906281 52 18339660961633845546 +10940486 97 18265050408722691678 +11513181 2 17773328828814794359 +11578080 2 13552630421362452476 +11828532 37 17843681304405362071 +12166972 35 18261671580100874713 +12422481 6 18189619349996993320 +13782708 43 15338299865280076236 +13811026 1 17918273168874723274 +14028597 1 16081632397872605504 +14068700 675 18342455954198482080 +14294032 229 18261956229190519836 +15183329 4 18335424564658972744 +15276724 80 17822008718740621580 +15444296 9 18262238798903363174 +15849732 13 18130500916448438458 +18681886 176 18130494314825235971 +22121540 332 17489014960573741712 +23576562 1 18117003397077666830 +340366 18 18261959677178554326 +4017518 198 17846785105345662630 +4058900 60 18335149665214688067 +6086070 43 16878217679752501289 +6328613 192 18337113470760194792 + +> +742.78 +17.11 +3.78 +2.21 +0.95 +0.69 +-1.12 +-1.96 +4.06 +2.19 +-1.33 +-0.49 +-1.72 +-1.92 + +> +1569.735 + +> +416.8 + +> +2 +5 +10 + +$$$$ +71771 + -OEChem-09031415243D + + 36 37 0 0 0 0 0 0 0999 V2000 + -1.3570 1.3844 -2.3916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0017 0.3061 2.7011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3386 0.1594 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0993 -0.6106 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2362 2.0411 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4296 1.5305 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1559 0.0707 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2775 -1.9041 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9545 -1.3085 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4201 -1.1058 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4589 -3.2676 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0053 -2.0764 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2686 0.9130 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5919 -4.0356 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8241 -3.4399 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2984 -0.5079 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4634 1.5743 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1915 1.0967 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5670 2.4081 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2951 1.9305 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4830 2.5861 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2570 0.7812 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3435 1.4744 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0814 -0.3140 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0560 -1.7628 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3004 0.6097 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4138 -3.7455 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9758 -1.6401 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4506 -5.0971 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6420 -4.0381 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7284 2.9264 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0184 2.0803 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3424 3.2353 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7139 0.0139 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7252 1.5270 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9578 2.5009 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 23 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 21 2 0 0 0 0 + 19 31 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 33 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 34 1 0 0 0 0 + 22 35 1 0 0 0 0 +M END +> +71771 + +> +0.8 + +> +1 +84 +191 +76 +116 +80 +160 +166 +154 +60 +33 +178 +152 +59 +162 +16 +9 +159 +79 +184 +123 +104 +20 +115 +81 +190 +186 +64 +93 +24 +7 +19 +78 +179 +142 +67 +68 +165 +139 +147 +133 +149 +55 +18 +180 +14 +95 +12 +110 +132 +187 +40 +114 +150 +63 +185 +89 +37 +105 +96 +103 +168 +167 +137 +97 +172 +27 +88 +41 +72 +183 +112 +111 +74 +102 +193 +66 +161 +36 +13 +73 +23 +43 +169 +148 +6 +120 +87 +3 +2 +56 +99 +31 +35 +125 +127 +82 +128 +26 +118 +140 +134 +15 +117 +49 +83 +34 +75 +175 +25 +61 +108 +22 +153 +129 +85 +50 +126 +157 +39 +71 +143 +52 +174 +58 +54 +5 +164 +146 +131 +28 +51 +163 +170 +45 +145 +177 +70 +90 +188 +46 +151 +4 +106 +21 +156 +192 +94 +189 +29 +101 +171 +182 +53 +144 +138 +124 +130 +113 +121 +107 +155 +69 +119 +92 +91 +42 +17 +100 +77 +173 +86 +32 +48 +57 +176 +62 +10 +109 +44 +122 +11 +65 +38 +8 +136 +98 +135 +158 +181 +47 +141 +30 + +> +32 +1 -0.18 +10 0.2 +11 -0.15 +12 -0.15 +13 0.1 +14 -0.15 +15 -0.15 +16 0.66 +17 0.18 +18 0.18 +19 -0.15 +2 -0.18 +20 -0.15 +21 -0.15 +22 0.34 +23 0.66 +26 0.4 +27 0.15 +28 0.15 +29 0.15 +3 -0.43 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +36 0.5 +4 -0.57 +5 -0.65 +6 -0.57 +7 -0.6 +8 -0.14 +9 0.1 + +> +7 + +> +8 +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +1 7 donor +3 5 6 23 anion +6 13 17 18 19 20 21 rings +6 8 9 11 12 14 15 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001185B00000001 + +> +69.0256 + +> +40.652 + +> +10493431 412 18410578374793046813 +10937287 8 18339922614956403658 +11101153 10 17688311600885625300 +11582403 64 16447804889515417999 +12107183 9 18263348219638018794 +12390115 104 18341906198547357672 +13134695 92 17255114546079475247 +13544653 18 8934990469649594666 +13583140 156 16880177919647795738 +13955234 65 17905335031157434763 +14142880 1 18261106417706416415 +14251764 38 18054499485987522320 +14251764 75 18340776926970706681 +15324884 4 17536621529471346819 +15342168 16 18267581313023267693 +17134986 127 18266742376618527358 +18785283 64 18048875199889315978 +19784866 34 18342172211552417913 +204376 136 18339360768988932073 +20600515 1 17327425512885472699 +20645477 56 18341342179458465474 +21756936 100 17346332470044146121 +23227448 37 18340488970982895452 +23419403 2 13896909429089815259 +23557571 272 18058463169501565924 +23559900 14 16809000996275373579 +283562 15 18267015240407719203 +3729539 64 17764056587350426206 +469060 322 18041847341008473491 +5252454 2 18408315584479811160 +59755656 520 18130242501003291498 +621550 34 18045227038126014765 +6327066 14 18335134280583486756 +633830 44 17629776577833629689 +7399639 24 18189062988976883185 +7808743 9 18409447016288713184 +81228 2 18193846065788766675 +9862522 239 18040988527626423284 +9925002 15 17904504122484030327 + +> +448.61 +10.12 +4.28 +1.74 +15.56 +4.52 +-0.32 +-13.34 +-1.96 +-1.11 +1.07 +-1.43 +-0.81 +0.41 + +> +933.235 + +> +255.1 + +> +2 +5 +10 + +$$$$ +71655 + -OEChem-09031415243D + + 25 25 0 0 0 0 0 0 0999 V2000 + 3.0374 -0.8958 -0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6407 0.4602 0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7117 0.2840 0.7359 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8285 2.2182 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4527 -1.1652 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0526 -0.5251 -1.5033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8352 1.2064 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9095 -0.8322 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7341 0.3093 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8482 -1.6406 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6100 1.0020 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3498 -0.4211 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3638 1.5210 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5951 2.1068 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0033 -1.4176 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3830 -0.6483 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2642 0.0584 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6785 0.8194 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1413 -2.5650 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3665 -1.9162 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8350 2.4084 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7925 -1.1855 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9568 -1.7158 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6127 -1.1019 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2661 -0.0365 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 11 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 +M END +> +71655 + +> +0.6 + +> +1 +10 +8 +9 +7 +2 +3 +5 +4 +6 + +> +17 +1 -0.56 +10 0.28 +11 0.71 +12 0.55 +2 -0.79 +21 0.4 +22 0.4 +23 0.4 +24 0.4 +25 0.4 +3 -0.66 +4 -0.85 +5 -0.85 +6 -0.85 +7 0.37 +8 0.37 +9 0.28 + +> +3.2 + +> +7 +1 1 acceptor +1 4 donor +1 5 donor +1 6 donor +4 2 3 4 11 cation +4 3 5 6 12 cation +6 1 2 7 8 9 10 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000117E700000001 + +> +32.773 + +> +35.617 + +> +12897270 3 18334576849641389160 +12932764 1 17917991685017973008 +14128692 85 18343023251000879618 +16945 1 18335709351239994016 +19422 9 18272382987475299483 +20201158 50 18187365458281066347 +20361792 2 18201145642091449157 +20653085 51 14563082547232267053 +23552423 10 18188493471279845208 +2748010 2 17759260861147406392 +305870 269 9150911471963653533 +449060 23 17917719031993733399 + +> +216.18 +4.64 +1.7 +0.97 +1.09 +0.41 +0.19 +-1.67 +0.89 +-0.16 +-0.09 +0.15 +-0.12 +-0.26 + +> +429.869 + +> +126.1 + +> +2 +5 +10 + +$$$$ +71447 + -OEChem-09031415243D + + 57 61 0 1 0 0 0 0 0999 V2000 + 0.6547 3.1145 1.2778 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2628 -0.5845 -1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9399 0.6759 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3047 2.4815 -1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1659 -1.2766 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5493 -0.1686 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1898 -2.1035 -2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6259 1.0501 0.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5057 0.7134 0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6899 1.2829 -1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1488 1.3801 1.5686 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1497 2.1262 -0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9027 3.4473 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1436 0.2899 1.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2197 0.0714 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6510 4.6071 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0061 3.8239 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5837 1.8090 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4164 -0.1205 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7689 0.5431 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2958 0.2553 -0.2412 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5603 -0.9775 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8815 -0.4845 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9300 -1.9933 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9205 -1.4845 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4944 -1.2036 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5135 -0.7965 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2407 -1.0875 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2440 -3.2664 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8056 -2.4809 2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1777 -3.5059 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5386 -1.7426 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2657 -2.0336 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9145 -2.3611 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4041 1.1938 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6121 2.0995 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1583 -0.5712 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4058 5.5320 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1717 4.3911 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5419 4.8067 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7223 4.6957 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9338 4.0887 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2410 3.0040 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8093 1.6556 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9618 1.2696 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9990 1.0527 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9555 1.9876 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5571 1.7993 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2084 -0.4142 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2259 -0.3217 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7431 -0.8680 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5316 -4.0535 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7601 -2.6842 3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4162 -4.4920 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0433 -1.9983 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5558 -2.5187 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7117 -3.0987 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 19 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 25 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 44 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 47 1 0 0 0 0 + 10 48 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 26 2 0 0 0 0 + 23 27 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 2 0 0 0 0 + 26 30 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 32 1 0 0 0 0 + 27 50 1 0 0 0 0 + 28 33 2 0 0 0 0 + 28 51 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 52 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 53 1 0 0 0 0 + 31 54 1 0 0 0 0 + 32 34 2 0 0 0 0 + 32 55 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 56 1 0 0 0 0 + 34 57 1 0 0 0 0 +M END +> +71447 + +> +1 + +> +7 +291 +335 +69 +180 +130 +337 +299 +8 +30 +332 +196 +177 +305 +111 +168 +280 +123 +207 +147 +37 +375 +138 +263 +66 +33 +158 +43 +355 +244 +266 +41 +302 +215 +289 +316 +321 +343 +190 +346 +12 +411 +394 +281 +409 +231 +423 +60 +53 +220 +362 +194 +217 +16 +383 +408 +420 +154 +309 +295 +240 +152 +163 +357 +378 +232 +139 +252 +176 +75 +105 +107 +386 +398 +166 +68 +102 +250 +312 +61 +15 +389 +20 +118 +267 +258 +3 +223 +310 +86 +47 +286 +96 +182 +322 +324 +125 +367 +202 +58 +4 +81 +245 +264 +313 +95 +317 +304 +56 +174 +21 +175 +13 +270 +136 +200 +406 +400 +249 +210 +265 +117 +376 +341 +17 +368 +308 +87 +172 +395 +185 +171 +363 +74 +145 +319 +366 +351 +372 +379 +165 +116 +241 +148 +142 +399 +300 +99 +187 +97 +283 +124 +348 +71 +296 +126 +141 +271 +149 +80 +120 +397 +188 +104 +226 +311 +57 +276 +91 +246 +396 +186 +25 +46 +318 +297 +349 +72 +19 +403 +59 +416 +325 +208 +6 +198 +274 +354 +40 +156 +314 +127 +206 +287 +29 +84 +218 +255 +229 +336 +419 +261 +199 +179 +178 +385 +293 +364 +2 +242 +340 +237 +67 +122 +162 +98 +211 +327 +78 +42 +338 +292 +109 +92 +415 +418 +160 +214 +144 +234 +373 +243 +269 +204 +333 +48 +103 +143 +330 +22 +370 +277 +201 +113 +137 +45 +79 +157 +382 +88 +393 +52 +128 +251 +32 +298 +169 +184 +236 +93 +356 +407 +11 +140 +192 +28 +235 +76 +55 +83 +361 +193 +18 +323 +247 +26 +253 +135 +347 +350 +1 +254 +272 +49 +14 +31 +38 +365 +380 +203 +167 +90 +10 +191 +9 +222 +34 +73 +369 +132 +290 +64 +36 +197 +23 +224 +27 +417 +51 +173 +44 +133 +342 +284 +94 +5 +63 +181 +421 +410 +114 +414 +326 +339 +374 +150 +70 +329 +301 +238 +35 +155 +288 +282 +65 +159 +344 +112 +153 +228 +273 +256 +371 +164 +359 +121 +209 +225 +384 +248 +24 +100 +239 +279 +390 +115 +257 +262 +39 +328 +404 +360 +85 +54 +303 +195 +260 +216 +278 +151 +377 +183 +405 +129 +230 +213 +50 +401 +320 +358 +233 +221 +106 +413 +62 +392 +275 +119 +146 +294 +306 +387 +131 +205 +352 +285 +353 +82 +189 +77 +307 +108 +422 +345 +402 +101 +161 +259 +170 +331 +268 +391 +219 +227 +110 +412 +89 +388 +381 +134 +334 +315 +212 + +> +44 +1 -0.45 +10 -0.99 +11 0.44 +12 0.36 +13 0.23 +14 0.28 +15 0.58 +18 0.66 +19 0.57 +2 -0.57 +20 0.47 +21 0.7 +22 -0.14 +23 -0.14 +24 0.09 +25 0.63 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.43 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 -0.15 +4 -0.57 +44 0.37 +47 0.36 +48 0.36 +49 0.15 +5 -0.57 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +6 -0.43 +7 -0.57 +8 -0.59 +9 -0.65 + +> +8.2 + +> +13 +1 10 cation +1 10 donor +1 2 acceptor +1 4 acceptor +1 5 acceptor +1 7 acceptor +1 9 donor +3 13 16 17 hydrophobe +4 8 11 14 15 rings +5 6 21 22 24 25 rings +6 22 24 26 29 30 31 rings +6 23 27 28 32 33 34 rings +7 1 8 11 12 13 14 15 rings + +> +34 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001171700000007 + +> +94.2601 + +> +69.796 + +> +11227688 84 18339911676107873999 +11488393 25 18120661489686297777 +11672396 43 18272093743963625070 +12166972 35 18040722467936548484 +12422481 6 16988296316732347308 +12895837 130 13840257070957125151 +12988421 55 9439412345487898949 +13690498 29 18040712598085357933 +13782708 43 18272650143479581202 +14118638 360 18335711555323536756 +14211702 104 18341336583433096550 +14251764 30 18339929315100279786 +14950920 106 15697711627428230387 +14951699 99 10879994670781145146 +15183329 4 16443061699549101242 +15324884 4 18126534982065271297 +15467298 65 17969778580198885170 +15876981 60 18114752525309805268 +16067689 391 18336267855755584786 +16114785 44 17201084678319865441 +16120349 189 10087649173797417659 +17686467 74 18409162226356983328 +18927931 339 18334016090564796823 +19309040 13 12902364830775034411 +20505436 4 17097775647705000681 +21307412 95 18335690673007810655 +2260408 40 14979685394711112980 +23559900 14 17678168516077377205 +25025965 108 18128514025575587414 +2838139 119 13334729137685786214 +32027 91 18268988868290010347 +393628 194 11169910563398404975 +4015057 19 14562830879376122742 +4169191 19 7997962480110217230 +4330586 98 17459199649592222330 +4756326 101 14404637429293025907 +513202 73 18343584031631884510 +58902169 19 16950568731952774838 +6636798 310 15625368190706438375 +6669772 16 17471866165067477221 +7918774 8 18341898531856609136 + +> +653.39 +19.49 +4.81 +1.87 +32.88 +3.68 +-0.12 +-24.24 +-1.94 +-5.4 +0.75 +-2.15 +-0.75 +1.17 + +> +1420.466 + +> +359.7 + +> +2 +5 +10 + +$$$$ +71414 + -OEChem-09031415243D + + 67 70 0 1 0 0 0 0 0999 V2000 + 1.9980 -0.3034 -1.2030 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8342 2.5911 0.3493 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 0.7454 -1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7931 -2.0139 1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0983 1.0267 1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8783 -1.4786 0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1334 2.0903 -1.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7107 -1.3095 -1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3219 -2.9550 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9491 0.3061 0.6105 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1582 1.3104 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5459 0.9245 0.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9501 -0.4726 0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1920 1.0193 -0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4392 2.6540 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5718 -1.0555 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9173 2.5463 0.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8390 -1.5429 0.3929 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4128 -0.8930 0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5809 1.9995 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1368 0.1640 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9952 1.6081 0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3534 0.2592 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5149 0.5019 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8340 3.2998 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5817 -1.1536 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8112 -2.1844 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4068 0.1165 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0796 -0.6918 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8576 -2.3295 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2887 1.3513 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7382 -1.1856 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2374 0.9770 -3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4486 -2.5943 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2628 -3.3278 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2414 1.3336 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5133 0.8693 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3510 2.8186 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0605 3.4906 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5942 -0.9910 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3104 -1.8109 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9625 3.0672 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0571 -2.4099 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3331 2.9520 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5545 2.1994 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8420 -0.6440 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2104 -0.0624 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5328 1.0713 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0890 1.5901 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5092 4.3457 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8683 3.3262 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7994 2.9073 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1291 -2.1015 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6430 -1.2183 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1386 -0.3660 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2129 -3.0704 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1303 -2.7237 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0496 0.9508 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2782 -1.3231 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7209 -0.3506 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0904 -3.2856 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3362 -0.1063 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2985 1.3238 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0673 1.4557 -4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0641 -2.6819 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6198 -3.6501 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7113 -4.2130 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 57 1 0 0 0 0 + 5 24 2 0 0 0 0 + 6 29 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 31 2 0 0 0 0 + 8 32 2 0 0 0 0 + 9 34 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 28 2 0 0 0 0 + 24 29 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 30 2 0 0 0 0 + 27 56 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 61 1 0 0 0 0 + 31 33 1 0 0 0 0 + 33 62 1 0 0 0 0 + 33 63 1 0 0 0 0 + 33 64 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 65 1 0 0 0 0 + 35 66 1 0 0 0 0 + 35 67 1 0 0 0 0 +M END +> +71414 + +> +1 + +> +1 +4 +2 +3 + +> +29 +1 -0.34 +13 0.34 +14 0.34 +18 0.28 +19 0.28 +2 -0.34 +22 0.48 +23 -0.28 +24 0.45 +27 -0.29 +28 -0.14 +29 0.34 +3 -0.43 +30 -0.14 +31 0.66 +32 0.54 +33 0.06 +34 0.66 +35 0.06 +4 -0.68 +5 -0.57 +56 0.15 +57 0.4 +58 0.15 +6 -0.43 +61 0.15 +7 -0.57 +8 -0.57 +9 -0.57 + +> +7.4 + +> +10 +1 4 acceptor +1 4 donor +1 5 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +5 10 11 14 15 17 rings +6 10 11 12 13 16 18 rings +6 12 13 19 20 22 23 rings +6 19 23 27 28 30 32 rings + +> +35 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000116F600000001 + +> +123.7299 + +> +50.847 + +> +10928967 22 16988549204601908390 +11578080 2 17025719148719566333 +11763715 3 18265918945520323237 +12403259 415 18113902628422213812 +12422481 6 16773805796420754855 +12616971 3 16774077375697817476 +131258 38 16121030381928868631 +13224815 77 18335135337219054072 +13583140 156 17458620077962001680 +13690498 29 18334014991079510695 +13782708 43 18259987063551655762 +14787075 74 18262234542263581809 +14856354 85 18271821085815684191 +14955137 171 17703794734110887625 +15064981 194 18337968779016928213 +15082195 135 17022613174315558974 +15163728 17 16227449534630588380 +15361156 5 18188791499356212641 +15788980 27 16486967350360495952 +17349148 13 17346315964917363012 +17492 89 18341331111175042162 +17980427 23 15357991014162603095 +18608769 82 18341050839047299586 +21033648 29 17894630331936220796 +22149856 69 18270414900601253467 +22393880 68 18187921742513607950 +23559900 14 18341890762936354680 +2838139 119 15719397192362671614 +46194498 28 18042963358053227932 +469060 322 17458343061556703631 +484989 97 18412272739992991478 +497634 4 18412268315933466121 +5104073 3 18131349683273782136 +563151 248 15482674623973326247 +6086070 43 17749940086594323452 +633830 44 18339921494366000696 +7237137 82 18186238411807768983 + +> +664.65 +13.82 +3.51 +2 +3.07 +0.34 +1.26 +9.27 +3.77 +-3.66 +-0.53 +-1.14 +-0.22 +1.73 + +> +1439.276 + +> +363 + +> +2 +5 +10 + +$$$$ +71203 + -OEChem-09031415243D + + 44 48 0 1 0 0 0 0 0999 V2000 + -0.5277 -3.1329 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7874 1.8888 -0.2801 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6673 -0.8856 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2030 -0.6263 -0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3644 0.5373 -0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3525 -0.4804 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0889 0.3319 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5213 -1.9718 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6066 -0.6283 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8201 0.9199 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9158 1.9999 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8702 2.9255 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0206 1.3330 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6264 2.7685 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0492 -2.0854 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2681 0.7104 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0344 -0.6755 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4079 -1.7943 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5771 1.1997 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0886 -1.5745 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6212 0.3037 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3783 -1.0634 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4803 0.5161 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0011 -1.2354 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3768 -0.6442 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9971 -2.7994 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6068 -2.1748 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1477 0.3041 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5154 -0.7038 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8156 1.0075 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8567 1.0815 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9414 1.9470 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3444 2.9781 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9501 2.8964 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2191 3.9253 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2504 3.2954 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7984 3.2334 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6261 -1.7612 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9858 -2.7690 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3889 -1.7714 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7799 2.2664 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9270 -2.6455 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6303 0.6802 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2018 -1.7475 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 15 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 19 2 0 0 0 0 + 17 20 2 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 +M END +> +71203 + +> +0.6 + +> +1 + +> +20 +1 -0.57 +11 0.27 +12 0.27 +13 -0.18 +14 0.18 +15 0.52 +17 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +3 0.29 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +5 0.45 +7 -0.33 +8 0.06 + +> +2.2 + +> +8 +1 1 acceptor +1 18 hydrophobe +1 2 cation +5 3 7 13 16 17 rings +6 16 17 19 20 21 22 rings +6 2 4 5 6 10 11 rings +6 2 5 7 12 13 14 rings +6 3 4 5 7 8 15 rings + +> +22 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001162300000001 + +> +58.8014 + +> +41.052 + +> +10863032 1 18130224972893603112 +10967382 1 18265619960261957949 +11132069 177 18409722980837804531 +11640471 11 13900754494081489042 +11680986 33 18266182922783971283 +12011746 2 18338797806039969271 +12035758 1 18201144504379173522 +12236239 1 17458633255422747454 +12403259 226 18340763737215200430 +12553582 1 18261669286049943691 +12714826 92 17531520993186678997 +13140716 1 18411140238377951881 +13172582 1 18336537313296768669 +13224815 77 18271518788790004311 +13583140 156 17024568192279298035 +14178342 30 17836352023480242578 +14790565 3 18337124414010213884 +15196674 1 18410016532819504911 +15209289 33 18343024341648545442 +15536298 74 18271527580202989277 +1601671 61 18339368452548255079 +16945 1 18265041445072859741 +17349148 13 18339063978733921879 +17357779 13 18267854004343478621 +17492 54 17970093160750799108 +17492 89 18194122043582034083 +17804303 29 18340771455155146502 +1813 80 17603581932951538836 +19591789 44 18410014299552886822 +20028762 73 18200314441741311511 +20510252 161 18196936561488582014 +20511035 2 18057889245653729846 +20645477 70 18189331441512447757 +20691752 17 17968088767874457715 +20739085 24 18190484751737660129 +20905425 154 17979073778020674774 +21033648 29 17988910155171432513 +21267235 1 18337686251899122295 +21421861 104 17536882074397191371 +21756936 100 16837951532677956480 +221490 88 18190193454006862435 +22149856 69 18127707118307879579 +22182313 1 18336527357663303828 +23175994 123 17417253122352389230 +23184049 59 18411974788961888433 +2334 1 18337952415021776885 +23402539 116 18340483379062109310 +23419403 2 16543760621695633693 +23558518 356 17251463579011537036 +23559900 14 18411139155819482837 +2748010 2 18337660971162312685 +3286 77 17704071789328594306 +335352 9 18337395937932217605 +350125 39 18411426094015874773 +484989 97 17037261693345608909 +5104073 3 18340496655333120139 +5939293 188 18409448132563530653 +7364860 26 18339647870331037796 +9709674 26 18191309479979154955 + +> +436.92 +7.01 +3.06 +1.06 +3.68 +0.48 +-0.37 +-2.25 +-0.95 +-0.64 +0.37 +-0.89 +0.32 +0.66 + +> +979.73 + +> +229.4 + +> +2 +5 +10 + +$$$$ +70912 + -OEChem-09031415243D + + 27 26 0 1 0 0 0 0 0999 V2000 + 2.3343 0.9871 0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4307 2.6600 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4206 -1.6256 -1.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3022 -0.6749 0.4346 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4915 0.4874 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1860 1.2970 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1243 0.6453 -0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6884 0.1538 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5305 -0.8006 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3358 1.5426 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9383 -1.7026 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0102 -2.9694 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3199 1.1276 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0851 1.5518 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3028 2.2593 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0723 0.5186 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6415 1.0590 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9389 -0.5527 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6727 -0.3013 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9797 -1.6238 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1636 -0.6391 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5683 -1.1452 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0772 -0.8133 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1298 -3.8249 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8673 -2.9157 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0964 -3.1125 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1056 1.5874 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 11 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 +M END +> +70912 + +> +0.6 + +> +2 +7 +3 +9 +1 +8 +5 +4 +6 + +> +10 +1 -0.65 +10 0.66 +11 0.57 +12 0.06 +2 -0.57 +23 0.37 +27 0.5 +3 -0.57 +4 -0.73 +7 0.36 + +> +5 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 donor +3 1 2 10 anion +3 5 8 9 hydrophobe + +> +12 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0001150000000002 + +> +20.7568 + +> +30.507 + +> +1 1 18338508746082506812 +100427 49 18123477085308071923 +15490181 8 18269000962506537056 +16945 1 18409164411376680097 +20645477 70 18343299259080627079 +20711985 344 17118621176548336886 +20871998 184 17117216524832122724 +21160774 45 17543627986397843007 +23552423 10 18412265004418741909 +2748010 2 18192156112036803497 +528862 383 18343015584431612735 +81228 2 17259906217478295384 + +> +224.37 +3.5 +2.87 +1.07 +2.1 +0.04 +0.24 +-0.64 +0.14 +-2.36 +-0.2 +0.26 +-0.3 +0.3 + +> +423.871 + +> +138.9 + +> +2 +5 +10 + +$$$$ +70269 + -OEChem-09031415243D + + 14 14 0 0 0 0 0 0 0999 V2000 + -1.5344 -1.7812 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8132 -0.2601 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6768 -1.0852 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0655 1.2165 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2536 1.5111 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1031 0.5365 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6847 -0.9049 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5978 -0.0551 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5775 0.8224 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0306 -2.0374 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0354 0.3863 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0351 0.3890 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7576 1.9011 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6772 2.0265 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 8 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 +M END +> +70269 + +> +0.4 + +> +1 + +> +11 +1 -0.57 +10 0.37 +14 0.37 +2 -0.57 +3 -0.49 +4 -0.37 +5 -0.51 +6 0.39 +7 0.63 +8 0.69 +9 0.06 + +> +0 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +1 5 acceptor +6 3 4 5 6 7 8 rings + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0001127D00000001 + +> +21.1493 + +> +30.491 + +> +15310529 11 16660644007855054532 +16714656 1 18337675217542310052 +18185500 45 18407757045061877906 +21040471 1 18338797805997725409 +23235685 24 18340482262111817729 +23402655 69 17979055112937208837 +23552423 10 18188209934945633718 +2748010 2 18267303316532119516 +29004967 10 18187938213644713977 + +> +158.53 +3.09 +1.58 +0.56 +0.54 +0.27 +0 +-0.25 +0 +-0.5 +0 +-0.04 +-0.01 +0 + +> +324.581 + +> +90.6 + +> +2 +5 +10 + +$$$$ +68844 + -OEChem-09031415243D + + 44 45 0 1 0 0 0 0 0999 V2000 + 0.3779 1.9156 0.2123 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4299 1.2981 -0.5663 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8382 -0.3542 -0.7189 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0031 2.9006 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6748 2.2729 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9963 0.2262 -1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9839 0.5548 -1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0573 -1.7855 -0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6264 0.8905 0.8366 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8178 -1.9944 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8634 0.2080 0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1690 -1.0986 1.3614 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1831 -0.0653 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0195 -0.4696 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9828 0.8035 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9153 1.5523 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3080 -1.0543 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8244 1.5418 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1679 -0.2049 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9832 -2.6285 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1325 0.1345 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6451 -3.5866 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3020 -1.0570 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2050 -1.6889 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0304 -0.5238 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6891 0.5330 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4255 1.0510 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7402 2.5823 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1586 -2.7130 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5879 -2.0485 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3804 2.1226 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7648 2.0520 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7088 -3.1792 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7657 -1.9108 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2115 -0.3749 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6208 -0.4469 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9617 -4.3930 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9633 -3.0689 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5303 -4.0421 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8350 1.2160 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8970 -0.3620 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9806 -0.9275 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3926 -1.5517 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7986 -1.6755 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 2 0 0 0 0 + 1 9 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 8 2 0 0 0 0 + 3 11 1 0 0 0 0 + 3 19 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 23 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 22 37 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 +M END +> +68844 + +> +0.8 + +> +2 +13 +48 +3 +78 +61 +73 +47 +66 +69 +60 +71 +30 +53 +34 +29 +8 +17 +72 +18 +59 +74 +67 +55 +58 +57 +10 +36 +46 +40 +62 +70 +37 +38 +1 +49 +21 +54 +19 +75 +76 +11 +45 +4 +14 +33 +15 +6 +31 +43 +65 +64 +50 +68 +52 +41 +44 +51 +27 +22 +20 +56 +35 +28 +9 +12 +16 +23 +25 +77 +42 +7 +39 +24 +63 +26 +32 +5 + +> +25 +1 1.5 +10 -0.9 +11 -0.98 +12 0.45 +13 0.36 +14 -0.18 +15 -0.02 +16 0.36 +17 -0.15 +19 -0.02 +2 -0.08 +20 0.27 +21 0.28 +23 0.28 +29 0.36 +3 1.5 +30 0.15 +4 -0.65 +40 0.42 +41 0.42 +5 -0.65 +6 -0.56 +7 -0.65 +8 -0.65 +9 -0.85 + +> +7.6 + +> +10 +1 10 cation +1 10 donor +1 11 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +5 2 14 15 17 19 rings +6 1 9 12 13 14 15 rings + +> +23 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00010CEC00000002 + +> +32.4583 + +> +50.821 + +> +10693767 8 18131345319376707686 +10756046 5 18191302663406899252 +11796584 16 15698007378733724021 +14931854 50 18265634112823173510 +15163728 17 16226056548256351942 +15475509 35 14476954601461842374 +15475509 8 18338812130062421581 +15664445 248 18260831509951382124 +15848702 151 17846221093600810053 +1601671 61 18260818324222038729 +16945 1 17532365551171191552 +17492 54 17386014991832153316 +19784866 140 18201723929114757753 +20567600 234 11530772530248994159 +20645477 70 18059856203225671164 +21637258 2 16415479320573085374 +22713019 99 18341338863706627152 +23559900 14 18197501929678227680 +23566358 2 18189321386535201981 +2818148 4 18054513508564516320 +2838139 119 16225765246441785436 +2871803 45 18412548704278156804 +3060560 45 18338222881970862698 +3323516 105 18412545405584946310 +3472631 163 15792026618309699366 +3886686 26 12169219195883601796 +4990 188 18343015639997285569 +5104073 3 10807362101124136159 +59755656 215 18408037421080861941 +6669772 16 18200584921769600434 +7364860 26 18339065056427822019 + +> +440.59 +10.68 +2.99 +1.66 +6.14 +1.3 +-0.41 +2.06 +-7 +-2.47 +0.47 +-1.31 +0.03 +0.31 + +> +857.65 + +> +267 + +> +2 +5 +10 + +$$$$ +68802 + -OEChem-09031415243D + + 35 38 0 1 0 0 0 0 0999 V2000 + -0.4596 -1.1169 0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2225 -1.0767 -0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6405 0.0969 0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1590 0.0476 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2908 1.1067 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1001 1.4317 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7748 2.5121 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3007 2.6163 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1250 -2.3980 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0231 0.5531 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8885 -0.8474 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6497 -2.3084 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3171 1.1079 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9979 -1.7032 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4281 0.2585 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2686 -1.1246 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7993 0.8444 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9440 0.0955 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1709 1.5800 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9561 1.4220 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2452 3.1596 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5508 2.8772 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4877 2.6518 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6693 3.5616 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6842 -3.1005 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8992 -2.7325 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0185 -1.0433 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1304 -3.1803 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8857 -2.3508 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4445 2.1870 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8811 -2.7819 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1380 -1.7776 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1909 1.0055 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4848 0.1832 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7933 1.8021 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 30 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 +M END +> +68802 + +> +0.6 + +> +1 + +> +18 +1 0.05 +11 -0.15 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.14 +16 -0.15 +17 0.14 +2 -0.9 +27 0.36 +3 0.45 +30 0.15 +31 0.15 +32 0.15 +4 -0.33 +5 -0.18 +7 0.18 +9 0.26 + +> +1.2 + +> +7 +1 1 cation +1 2 cation +1 2 donor +5 1 4 5 10 11 rings +6 1 2 3 4 9 12 rings +6 10 11 13 14 15 16 rings +6 3 4 5 6 7 8 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00010CC200000001 + +> +29.6653 + +> +35.824 + +> +10319926 262 18269813416844603504 +10411042 1 17834114530256114618 +10493431 412 18269847423810785177 +10608611 8 18412823577753061352 +10616163 171 18411421730445068734 +10967382 1 18194402190911806961 +11132069 177 18411696573897159968 +12173636 292 18338514110576021477 +12390115 104 18128556880537077520 +12553582 1 18195522829637348855 +12730499 353 17612023782015467477 +13027679 85 18339642368810078477 +13140716 1 18050293866188454721 +13380535 76 18268707212476267318 +138480 1 16537358784468728099 +14790565 3 16605496164583175925 +15196674 1 18410573950802275278 +15309172 13 18194692457887351177 +15442244 35 18265049124859701698 +15536298 74 18341613660188599062 +16945 1 18410576205691780232 +18186145 218 18124880058045553132 +193761 8 18266741272822286698 +19591789 44 17978516334410005315 +19868273 325 18337107964089732389 +20510252 161 18343023267906624393 +20871998 184 18273217516674311079 +21029758 11 18269548494065221565 +21029758 27 18190469457247810091 +21267235 1 18337963397010832262 +21501502 16 18337951190934946426 +221490 88 17543630185506280499 +2334 1 18410573963877107257 +23402539 116 18342449378977416279 +23463225 33 18408886269468631910 +23557571 272 18271537463160108020 +23559900 14 18199183993658579102 +238 59 16599808927297123677 +2748010 2 18411982468395231023 +3312278 4 18410576205786706322 +335352 9 18122343480472727662 +34934 24 18408598158466664667 +352729 6 18195808470584013523 +474 4 17096378405097269364 +5104073 3 18410573968525516346 +54173680 148 18409731785167677715 +69090 78 18338232644384170449 +7097593 13 17826777163004641690 +7364860 26 17691688213467087465 +81228 2 18335423499385881193 +8809292 202 18189898793222168403 +9709674 26 18341898463570103870 + +> +339.89 +6.47 +2.82 +0.64 +5.14 +0.02 +0 +0.69 +-0.42 +-2.13 +0.03 +-0.06 +0.02 +-0.04 + +> +754.87 + +> +179.8 + +> +2 +5 +10 + +$$$$ +68712 + -OEChem-09031415243D + + 29 31 0 0 0 0 0 0 0999 V2000 + 2.4084 0.1368 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1609 0.1599 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7299 -0.4620 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8132 1.2815 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9191 -1.1063 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0515 -0.0342 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1104 2.4263 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3885 2.4143 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1808 -1.4807 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0124 -2.4224 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4061 -0.0723 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5752 -0.3695 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1956 -0.4714 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8616 1.1738 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9376 -1.0602 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7999 -0.3506 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6897 3.1059 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0842 2.3085 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5304 2.3947 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1661 3.0783 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4416 -1.0336 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0335 -1.7336 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0808 -3.3050 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4897 -2.5825 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0544 0.3850 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8136 -1.3464 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4196 0.3067 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5674 0.3886 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5959 -1.3810 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 +M END +> +68712 + +> +0.6 + +> +1 +36 +9 +23 +34 +28 +14 +17 +25 +19 +33 +8 +11 +20 +16 +12 +32 +22 +10 +13 +26 +15 +30 +39 +4 +31 +35 +7 +21 +29 +18 +37 +6 +3 +38 +27 +24 +5 +2 + +> +24 +1 -0.43 +10 -0.2 +11 0.65 +12 0.28 +13 0.25 +14 0.1 +15 0.1 +17 0.1 +18 0.1 +19 0.1 +2 -0.82 +20 0.1 +21 0.1 +22 0.1 +23 0.1 +24 0.1 +25 0.4 +3 -0.7 +4 -0.19 +5 -0.19 +6 0.56 +7 -0.2 +8 -0.2 +9 -0.2 + +> +5.8 + +> +3 +1 2 donor +3 2 3 11 cation +5 1 3 11 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00010C6800000001 + +> +31.4753 + +> +15.223 + +> +1 1 17327737301936095229 +11322862 65 18126018069870752055 +12138202 97 18266173933396133596 +12500047 106 18193551160865377142 +12716758 59 18196653999452648354 +12932764 1 18336555919448497130 +15669948 3 18261395511875670278 +15848700 24 18269827765729237751 +16945 1 18410010992459541857 +17844478 74 18059859488669911154 +18186145 218 10954275455375850355 +18380122 1 18059000817502063752 +18534176 82 18342450396552427244 +20361792 2 18265615575069057375 +20524608 308 18267585714889784535 +20645477 56 18338520712251913456 +20645477 70 17400633222499994591 +20711985 344 18410290294293499323 +20871998 184 18342460331017413927 +20871998 22 18195526124056093443 +21061003 4 17275105063241076306 +21296965 67 18263926712503064259 +21524375 3 17682677316208990609 +21930827 45 18269557134969897392 +228727 97 17821730558692296099 +23402539 116 18340189822436820823 +23419403 2 17687141638270853261 +23557571 272 18341897415650759416 +23559900 14 18340759361249927570 +23598294 1 18335700507585885827 +2748010 2 18194388108083457881 +305870 269 17544753426368969832 +5902787 121 17973436895490440403 +6049 1 18060703879636021744 +6333449 129 18340202994932874585 +7364860 26 17548983707626378155 +7615 1 17748827402180349372 +8030462 33 17748829618130331546 +81228 2 18409454678367645777 +88987 49 18335980853339735452 + +> +251.7 +5.23 +2.49 +0.98 +4.17 +0.95 +-0.06 +-2.27 +-0.15 +-2.88 +-0.21 +0.44 +0.13 +0.15 + +> +517.809 + +> +146.5 + +> +2 +5 +10 + +$$$$ +68094 + -OEChem-09031415243D + + 25 27 0 0 0 0 0 0 0999 V2000 + -4.4836 0.6073 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2525 1.5235 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4296 -0.3875 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7174 -0.7124 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3028 0.6509 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6253 -0.5825 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9402 0.8509 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6468 0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5618 -1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6573 -1.5819 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2089 1.2700 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8883 -1.6599 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3647 2.0813 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9410 -1.1942 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3075 0.2573 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3394 2.5275 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1445 -2.8883 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3956 -2.6335 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4754 2.3201 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4377 -0.2910 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6249 -2.4531 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6766 2.9324 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 2.1669 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9994 2.1669 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7489 -1.9170 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 +M END +> +68094 + +> +0.4 + +> +1 + +> +20 +1 -0.57 +10 -0.15 +11 -0.14 +12 -0.05 +13 0.14 +14 -0.14 +15 0.54 +16 0.4 +17 0.15 +18 0.15 +19 0.15 +2 -0.6 +20 0.4 +21 0.15 +25 0.15 +3 -0.6 +5 0.1 +7 0.1 +8 -0.04 +9 -0.15 + +> +0 + +> +8 +1 1 acceptor +1 2 cation +1 2 donor +1 3 cation +1 3 donor +5 2 4 5 6 7 rings +6 3 4 5 8 9 12 rings +6 6 7 10 11 14 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +12 + +> +000109FE00000001 + +> +58.9056 + +> +40.798 + +> +10608611 8 18409163298927584789 +10967382 1 18410575080415603876 +10980938 120 18411981386000045538 +11132069 177 18410004468288142400 +11471102 20 18410852144418690685 +12032990 46 18410017598055991547 +12251169 10 18410851028028049450 +12932764 1 17458336408019365539 +13140716 1 18409728460847147186 +13221675 6 18410575058956825523 +13380535 21 18410863191143258083 +13380535 76 18409728482216494778 +13897977 150 18410570725318941180 +14144814 61 18411420596409886467 +14325111 11 18410575110454157089 +14576447 43 17913472813115003247 +14897335 6 18411696612356543749 +15196674 1 18410574015374672647 +15219456 202 18409169934715126779 +15442244 35 18195810674018274498 +15536298 74 18342739619987516030 +15775835 57 18342461486089244748 +16945 1 18266740182106022982 +18186145 218 17821725031064325567 +200 152 18060131033877418895 +20201158 50 18410856525322606539 +20528008 55 18411696582592407521 +20645477 70 18341892970085295359 +21267235 1 18411428280006528835 +21501502 16 18411978083017369975 +221490 88 18408895048440184074 +2334 1 18410575132076686634 +23402539 116 18201427035696013165 +23402655 69 18342449319127539949 +23463225 33 18409729538936458238 +23552423 10 18334576841141313734 +23559900 14 18341327808592948946 +2748010 2 18410014355382011462 +3312278 4 18340491178658908339 +335352 9 18194683665867418999 +34934 24 18340761628375533197 +449060 62 18413392055150018504 +5104073 3 18410012156474768827 +528886 8 18411414029299506290 +53812653 166 18271240633454014920 +57096353 35 18268708483839257015 +69090 78 18413102849548718735 +7364860 26 18342176648728089310 +8809292 202 18260835894706614331 +9709674 26 18411141341815827367 + +> +292.86 +6.44 +2.07 +0.6 +2.14 +0.11 +0 +-1.05 +0 +-1.15 +0 +-0.01 +0.01 +0 + +> +656.159 + +> +155.3 + +> +2 +5 +10 + +$$$$ +65981 + -OEChem-09031415243D + + 69 71 0 1 0 0 0 0 0999 V2000 + 0.6942 1.4795 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5513 -1.4918 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8819 2.3214 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6865 0.2382 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8219 0.9446 -1.5513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2018 -0.7222 1.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 1.0487 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0674 2.1489 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7729 2.2475 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5530 3.3527 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0626 3.5290 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3960 -0.8236 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2554 -0.3164 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0318 -1.2020 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3941 -1.7918 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8481 -1.3971 2.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9105 -0.6893 -3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4733 -2.4502 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4676 0.0003 2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8564 -2.4245 3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3472 -1.9426 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1285 -2.8231 -2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4465 0.4370 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7478 0.2635 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0685 0.4689 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7071 -0.6137 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6279 1.7382 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9306 -0.4234 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8514 1.9286 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5026 0.8479 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7789 1.0689 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8425 -2.1742 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8389 -2.7780 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6031 1.1467 -2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7585 0.1427 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1867 2.3476 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9968 2.0054 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8552 2.3637 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5896 2.0662 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2864 3.2263 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0467 4.2589 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3873 4.3602 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3340 3.7839 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8546 0.1674 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9608 -2.7992 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2788 -1.8787 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9812 -1.4115 3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0791 -0.0186 -3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8772 -1.5619 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2842 -3.1464 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2733 0.1032 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8873 0.2051 3.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7222 0.7769 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1565 -2.1883 4.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7591 -2.4476 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4211 -3.4295 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0792 -2.2333 -4.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6873 -3.7979 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7413 -0.7189 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6356 0.9880 3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2592 -1.6030 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1291 2.5861 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2772 2.9286 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2339 -2.9664 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1824 -1.4875 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4644 -1.9974 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5123 -3.4670 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3281 -3.3207 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7446 2.4616 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 2 0 0 0 0 + 2 28 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 31 1 0 0 0 0 + 3 69 1 0 0 0 0 + 4 31 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 49 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 18 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 47 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 19 52 1 0 0 0 0 + 19 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 20 55 1 0 0 0 0 + 20 56 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 61 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 62 1 0 0 0 0 + 28 30 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 64 1 0 0 0 0 + 32 65 1 0 0 0 0 + 33 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 33 68 1 0 0 0 0 +M END +> +65981 + +> +1.2 + +> +1 +6 +50 +26 +52 +41 +14 +55 +37 +28 +17 +46 +51 +39 +11 +36 +44 +45 +25 +34 +9 +42 +59 +24 +15 +49 +5 +47 +32 +57 +54 +38 +13 +56 +53 +21 +22 +35 +23 +43 +7 +33 +27 +48 +40 +19 +12 +20 +31 +8 +3 +58 +29 +2 +18 +10 +16 +30 +4 + +> +34 +1 -0.57 +12 0.44 +13 0.1 +14 -0.14 +17 -0.15 +18 -0.15 +2 -0.36 +21 -0.15 +22 -0.15 +23 0.57 +24 0.2 +25 -0.14 +26 -0.15 +27 -0.15 +28 0.08 +29 -0.15 +3 -0.65 +30 0.09 +31 0.63 +32 0.28 +4 -0.57 +48 0.15 +49 0.37 +5 -0.84 +50 0.15 +57 0.15 +58 0.15 +6 -0.73 +61 0.15 +62 0.15 +63 0.15 +69 0.5 +7 0.37 +8 0.37 + +> +12.2 + +> +11 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 donor +3 16 19 20 hydrophobe +3 3 4 31 anion +6 13 14 17 18 21 22 rings +6 25 26 27 28 29 30 rings +6 5 7 8 9 10 11 rings + +> +33 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000101BD00000001 + +> +98.3355 + +> +55.883 + +> +11069576 57 17416700033337945071 +11331351 85 17681823021781473866 +11582403 64 18121515793462749056 +12156800 1 17272840168552250532 +13617811 41 18131637764649347497 +13726171 33 18127431139976035153 +14932701 244 17681006394074847115 +17809404 112 17275377699571165671 +17980427 23 18336537253504928186 +21033648 29 15285627833190761077 +23419403 2 16661182816488265074 +23559900 14 17774452568295057959 +3052486 1 17703503397963079262 +3493558 16 16892021176012799486 +3737641 26 9654200752263666852 +376196 1 17977412700025770348 +437795 51 13973130968198761232 +5081480 168 15647334074422112274 +513532 50 18041012725535303606 +57359948 33 17844242931124390337 +5895379 119 18123200004283963200 + +> +645.69 +12.78 +3.69 +3.65 +16.92 +3.67 +-0.86 +-2.62 +-1.42 +0.44 +0.8 +-7.21 +-1.75 +2.47 + +> +1349.611 + +> +364.9 + +> +2 +5 +10 + +$$$$ +65747 + -OEChem-09031415243D + + 57 61 0 1 0 0 0 0 0999 V2000 + -5.1533 2.1292 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4661 -0.5207 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6874 1.6434 1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3331 0.1222 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9081 1.6173 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4799 -1.9568 -0.1421 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0965 0.7642 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3507 0.1788 -0.9148 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7714 -1.3071 -0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8212 0.3611 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0990 -0.5430 0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1228 1.1069 0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9079 -2.1512 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2615 -1.4861 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6520 0.9723 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0909 -0.2734 -0.8941 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3922 -0.4036 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3419 -2.9068 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2916 -1.4469 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8265 -2.8556 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7546 0.8824 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5989 -0.8969 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4483 0.4915 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8715 3.3115 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8998 -1.4387 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5396 1.3631 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9990 -0.5775 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8195 0.8014 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6611 3.0189 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6506 0.5227 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6192 -1.7208 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5742 1.4158 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4382 0.1368 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3725 -0.2875 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7901 2.1201 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1371 -1.9283 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1698 -3.2055 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6477 -2.3844 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4067 -1.6793 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1605 0.9514 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0215 -0.1067 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0139 -3.9333 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2553 -2.6885 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9435 -3.3476 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4367 -3.4040 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6948 1.6909 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9650 0.2740 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8536 3.1582 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6718 4.0265 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9435 3.7750 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0556 -2.5117 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4304 1.5102 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3364 2.4248 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0020 -0.9973 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1701 3.3980 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1123 3.2773 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6352 3.5150 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 47 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 52 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 46 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 25 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 51 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 53 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 54 1 0 0 0 0 + 29 55 1 0 0 0 0 + 29 56 1 0 0 0 0 + 29 57 1 0 0 0 0 +M END +> +65747 + +> +0.8 + +> +1 +3 +4 +5 +2 + +> +30 +1 -0.56 +11 0.45 +12 0.06 +13 0.27 +15 0.28 +16 0.28 +17 -0.33 +18 0.27 +19 -0.18 +2 -0.68 +20 0.18 +21 0.66 +23 -0.15 +24 0.28 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.08 +29 0.28 +3 -0.65 +4 -0.57 +46 0.27 +47 0.4 +5 -0.36 +51 0.15 +52 0.5 +53 0.15 +54 0.15 +6 -0.81 +7 0.03 + +> +4.6 + +> +15 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 cation +1 7 donor +3 3 4 21 anion +5 7 17 19 22 23 rings +6 22 23 25 26 27 28 rings +6 6 11 17 18 19 20 rings +6 6 8 9 10 11 13 rings +6 8 9 12 14 15 16 rings + +> +29 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000100D300000001 + +> +88.0992 + +> +76.404 + +> +10 15 17821727282402622640 +10411042 1 17471857373280192035 +10595046 47 18411412929719534246 +11007060 377 18337394941056777594 +11135609 187 18411133680084424472 +11315181 36 17775004596330943400 +12107183 9 17620192031610371915 +12107698 1 17275101764442767096 +12166972 35 18411417336403666869 +12236239 1 18272650121329362014 +12788726 201 17488741151949864385 +13583140 156 15864340389898093406 +13631057 29 18270958068162571303 +13785724 45 17688300193431777962 +14394314 77 18412550898532815289 +14790565 3 18408886243835906948 +14931854 50 18201718452941927725 +15064981 113 17131274537445963212 +15183329 4 18272377452001128286 +15196674 1 18409445882296021246 +15289351 153 17703789263647139480 +18608769 82 18337674243176136459 +19958102 18 14189570819494503268 +20511986 3 18341880888669014224 +21033648 29 17895460484494856180 +21033650 10 17344660117781331232 +21236236 1 18338517542191729990 +23559900 14 18200584933773547641 +2838139 119 18408321060320110974 +335352 9 18408887331328088614 +34797466 226 17846787333942064924 +350125 39 18338797917650979431 +3610482 184 16629428903049988904 +4073 2 18113620131596760410 +4258327 124 17677906818960795868 +46194498 28 13685709724761301634 +474 4 18409167680010550066 +5080951 261 16009309941574735387 +5104073 3 18040712567825700842 +59755656 520 18334006211823862391 +636775 72 18267861877974099912 + +> +557.5 +15.91 +3.08 +1.07 +11.87 +0.54 +0.49 +10.37 +-2.65 +0.43 +0.12 +-1.27 +0.2 +-0.79 + +> +1220.458 + +> +299 + +> +2 +5 +10 + +$$$$ +65576 + -OEChem-09031415243D + + 75 80 0 1 0 0 0 0 0999 V2000 + -3.3871 -0.9058 -0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1637 -0.5893 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1342 0.4571 -1.1808 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4460 0.9400 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1549 -0.4381 0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8692 0.8117 0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5666 -0.6480 -0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4961 0.4605 0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1684 -0.7018 0.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9861 0.2959 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9612 -1.4076 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4365 2.0137 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0801 1.4129 -0.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9119 1.8866 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4456 -1.1454 0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0987 -2.0514 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1621 0.3143 -0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4896 1.1899 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -2.2326 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9139 1.3049 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9281 -1.4010 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1043 0.5468 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9132 0.3230 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4434 2.8028 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4036 1.0572 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8148 -0.3784 0.6277 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9677 -0.7841 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1285 -0.6191 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9200 -0.6757 0.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.9093 -1.8388 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2463 -0.4866 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8392 1.1465 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5376 -0.5638 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5047 0.2996 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3074 -1.0566 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0700 -1.5465 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8189 -2.3979 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3853 1.9258 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0679 3.0169 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8633 1.5217 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0098 2.2048 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4892 2.6048 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3370 -1.2357 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4887 -2.8102 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0122 -2.2425 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1254 0.4684 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8709 2.1947 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4936 1.1342 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8955 -3.2216 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6316 -2.2296 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7278 1.2507 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6846 2.3328 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2098 -2.4073 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1254 -1.3978 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1130 0.3562 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4315 -0.0841 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8741 1.5877 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4160 1.2862 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2248 0.1843 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3499 3.1731 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6093 2.8136 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6340 3.5088 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6677 1.3033 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9975 1.7460 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7654 -0.5354 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6406 0.4507 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4737 -1.7638 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5300 -0.7057 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6413 -1.5816 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8223 -0.4421 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4949 0.2553 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4024 -1.5017 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3936 -2.8001 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4929 -1.8609 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6102 -1.7436 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 26 1 0 0 0 0 + 2 72 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 66 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 58 1 0 0 0 0 + 23 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 24 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 63 1 0 0 0 0 + 25 64 1 0 0 0 0 + 26 65 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 67 1 0 0 0 0 + 27 68 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 69 1 0 0 0 0 + 28 70 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 71 1 0 0 0 0 + 30 73 1 0 0 0 0 + 30 74 1 0 0 0 0 + 30 75 1 0 0 0 0 +M END +> +65576 + +> +0.8 + +> +1 + +> +9 +1 -0.56 +17 0.55 +2 -0.68 +26 0.28 +28 0.27 +3 -0.9 +66 0.36 +72 0.4 +9 0.28 + +> +3.2 + +> +11 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +5 1 6 9 13 17 rings +5 4 5 6 9 11 rings +6 10 15 20 21 25 26 rings +6 3 17 23 27 28 29 rings +6 4 5 7 8 12 14 rings +6 7 8 10 15 16 19 rings + +> +30 + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0001002800000001 + +> +101.1695 + +> +56.19 + +> +10 15 18334288808546199112 +10050765 1 18123470479569197433 +10299344 5 17775004600404656719 +106641 1 17132111368430407234 +11135609 99 18268430312484421543 +11315181 36 17603590729271258129 +11646440 116 18131073740320618896 +11719270 70 18334292063746644618 +11724838 91 18408603673785259214 +11963148 33 18261385676327963738 +12166972 35 18334860527952829220 +12236239 1 17418094312491626433 +12516196 113 18202563981736599048 +12596602 18 17489873712929087339 +13073987 5 18341895138822025712 +13402501 40 18408322181617922162 +13533116 47 18271806864593859624 +13685833 64 18411138047628054825 +13782708 43 18115870702896882814 +13862211 1 18411702097446525153 +13914758 101 15430027734532507589 +14170010 4 18410854395023985632 +14251764 18 18131070454280123288 +14394314 77 18272658900739174001 +14849402 71 17631730603027721504 +14856354 85 15697996371291628909 +15064981 113 14418675001445294675 +15142383 8 11384119630634292930 +15183329 4 18413668006724894562 +15196674 1 18339924805527108600 +15840311 113 17749395902038762852 +15849732 13 17822290210205968135 +17492 89 18123469367901343626 +1813 80 17385449799563003228 +18335252 114 7925636574584323843 +18608769 82 18339922718379036539 +19319366 153 18334572447675288642 +19377110 9 17775007864495185219 +19489759 90 15791731889116367981 +19841028 212 17968088664753818666 +20028762 73 18273215313942339415 +21130935 74 18201442424047467626 +21236236 1 18339923719269927201 +21267235 1 18413393120507545262 +21623969 137 18410858750168432870 +22149856 69 18200326441562347203 +22224240 67 18342735239400741554 +23522609 53 18125192461425439817 +23559900 14 18267296706841637057 +23569917 315 18334582330326829178 +23569943 247 18053674572724875482 +23576562 1 13985246447453418794 +3004659 81 18113617876854532512 +335352 9 18411420631708660758 +3383291 50 18334859441526648491 +34797466 226 17274829077507071124 +350125 39 18341614802692455305 +3545911 37 18411699889759572954 +4325135 7 18342454841764385999 +4340502 62 18413953888818189790 +5104073 3 18265901258796882936 +58260988 393 16128381433119376202 +59682541 35 18342737463713655890 +59755656 215 18409168771623385214 + +> +600.67 +19.82 +2.17 +1.08 +2.63 +0.34 +0.25 +-6.9 +-1.86 +0.11 +-0.07 +0.57 +0.15 +0.18 + +> +1284.687 + +> +332.2 + +> +2 +5 +10 + +$$$$ +65492 + -OEChem-09031415243D + + 53 53 0 1 0 0 0 0 0999 V2000 + -0.4398 -3.2598 0.3259 I 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6980 2.1566 -1.3615 I 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0758 1.7267 0.5708 I 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1602 -4.6192 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6869 -1.2634 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6240 -0.4773 -1.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2500 -1.3275 2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2985 -1.5373 2.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7572 -1.4717 -1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0364 6.2595 0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8870 3.7357 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9891 -1.9460 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4480 -1.1036 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3111 2.9580 -0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1140 -2.7885 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7522 -1.7197 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0382 -0.5640 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2469 -0.3942 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1872 -1.1650 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1444 1.5786 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0810 0.9776 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2039 0.8079 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1502 -1.3728 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5528 -1.0335 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3344 -3.8278 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3660 -1.9391 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7773 -0.6901 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1724 -2.3430 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6535 3.9243 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7357 5.3208 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8017 5.3980 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8721 -3.3062 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6729 -2.5180 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8272 -1.7312 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2030 -0.6764 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5398 -3.3592 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1679 -4.4904 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2082 -1.1897 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2172 -2.5665 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6629 0.2695 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7970 -1.0563 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1497 -2.8291 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4371 -3.0855 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2067 3.3264 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2482 5.5726 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3394 -5.2709 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4865 -0.7373 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2923 0.1780 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5167 -1.7604 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7866 5.1398 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8788 6.4189 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5900 4.7259 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9694 7.1480 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 46 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 47 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 48 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 49 1 0 0 0 0 + 8 23 2 0 0 0 0 + 9 24 2 0 0 0 0 + 10 30 1 0 0 0 0 + 10 53 1 0 0 0 0 + 11 29 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 25 36 1 0 0 0 0 + 25 37 1 0 0 0 0 + 26 38 1 0 0 0 0 + 26 39 1 0 0 0 0 + 27 40 1 0 0 0 0 + 27 41 1 0 0 0 0 + 28 42 1 0 0 0 0 + 28 43 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 45 1 0 0 0 0 + 31 50 1 0 0 0 0 + 31 51 1 0 0 0 0 + 31 52 1 0 0 0 0 +M END +> +65492 + +> +1.2 + +> +2 +6 +1 +5 +7 +8 +3 +9 +4 + +> +38 +1 -0.08 +10 -0.68 +11 -0.57 +12 -0.73 +13 -0.73 +14 -0.55 +15 0.3 +16 0.3 +17 0.09 +18 0.09 +19 0.08 +2 -0.08 +20 0.12 +21 0.08 +22 0.08 +23 0.54 +24 0.54 +25 0.28 +26 0.28 +27 0.28 +28 0.28 +29 0.57 +3 -0.08 +30 0.34 +34 0.37 +35 0.37 +4 -0.68 +44 0.37 +46 0.4 +47 0.4 +48 0.4 +49 0.4 +5 -0.68 +53 0.4 +6 -0.68 +7 -0.68 +8 -0.57 +9 -0.57 + +> +13 + +> +20 +1 1 hydrophobe +1 10 acceptor +1 10 donor +1 11 acceptor +1 12 donor +1 13 donor +1 14 donor +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 9 acceptor +6 17 18 19 20 21 22 rings + +> +31 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000FFD400000002 + +> +101.5938 + +> +101.53 + +> +10411042 1 18410569544224287158 +10794284 68 17763229840225673704 +11049842 53 17320995564765559500 +11991303 11 17257956796453015302 +12160290 23 17544725981622504292 +12166972 35 18202557402675149523 +12788726 201 17833248844936472681 +13140716 1 18192414303953825608 +13590594 115 18411423877981574993 +14251757 5 17978783515677851172 +14363568 33 18336553831582707582 +14955137 171 18410579478625768819 +15081414 286 18410294756521874794 +15927050 60 17690850377022296470 +17980427 26 17910107241738502300 +1813 80 18201450146361547886 +20739085 24 18341905090335110235 +21049683 271 18188784971095288460 +21120745 212 18267034851528690076 +21304303 282 8717107856538844792 +21796203 349 18120405191696912323 +22182313 1 18264183903323070852 +23559900 14 18261101998675438599 +24771750 20 17901396902518194028 +283562 15 18119526540346458314 +6679774 75 16027047928436677211 + +> +611.87 +10.5 +7.86 +1.51 +7.83 +12.07 +-0.34 +-12.18 +-0.18 +-8.32 +0.24 +1.23 +-0.15 +2.1 + +> +1192.422 + +> +376.8 + +> +2 +5 +10 + +$$$$ +65065 + -OEChem-09031415243D + + 21 20 0 1 0 0 0 0 0999 V2000 + -1.8771 -1.5668 0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3740 0.3683 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6914 -2.8744 -0.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2436 1.1366 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0475 1.2729 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5288 0.5932 0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0082 -0.5654 -0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4384 -0.8472 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8732 -1.7894 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3634 0.3228 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5077 1.4150 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8856 2.5345 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0609 -0.3616 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8372 -1.7160 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4670 -1.0783 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2136 0.7647 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4506 3.2940 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5034 2.1387 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9894 3.0012 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4226 -2.3691 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9784 1.1234 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 10 2 0 0 0 0 + 5 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 +M END +> +65065 + +> +0.6 + +> +1 +12 +15 +28 +30 +10 +16 +13 +6 +5 +25 +29 +3 +17 +4 +22 +20 +26 +18 +19 +2 +7 +23 +14 +8 +9 +24 +27 +11 +21 + +> +15 +1 -0.65 +10 0.66 +11 0.57 +12 0.06 +16 0.37 +2 -0.65 +20 0.5 +21 0.5 +3 -0.57 +4 -0.57 +5 -0.57 +6 -0.73 +7 0.36 +8 0.06 +9 0.66 + +> +5 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +3 1 3 9 anion +3 2 4 10 anion + +> +12 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000FE2900000001 + +> +16.2193 + +> +40.716 + +> +1 1 17979635632635680926 +100427 49 17618787298099835767 +15490181 8 18194684756952759027 +16945 1 18269283515572721550 +19021347 4 18339643313270068227 +19837323 101 18272090469889711993 +20711985 344 18194989523621629190 +21028194 46 18265895752648964545 +21040471 1 18339365158561630996 +21524375 3 18266171725772452161 +23211744 25 17915717835079690433 +23419403 2 16409813743303413011 +2748010 2 18266752298045403742 +305870 269 17979350859308976128 +7364860 26 17406832886962045049 +81228 2 18338240491052050123 + +> +212.63 +3.7 +2.75 +0.94 +1.86 +1.58 +0.08 +-2.66 +-0.38 +-1.36 +-0.09 +-0.16 +-0.22 +-0.06 + +> +412.221 + +> +127.7 + +> +2 +5 +10 + +$$$$ +64971 + -OEChem-09031415243D + + 81 85 0 1 0 0 0 0 0999 V2000 + -7.0556 1.1972 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7291 -2.7463 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4378 -1.1664 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6392 -0.9517 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8148 -0.8125 -0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3215 0.4773 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6849 0.2334 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8561 0.5186 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1252 0.3112 -0.4016 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6313 -0.4948 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8142 -1.0635 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5666 -1.9249 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4175 1.5042 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5816 -2.1812 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9898 1.5963 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0331 -1.9122 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0533 -2.0779 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2032 -0.4343 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1579 1.2522 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4221 1.9464 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4650 -1.5530 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6557 -0.3468 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2232 -0.7184 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5212 0.6430 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0363 0.2424 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6440 1.0391 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.9438 2.0515 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9517 -1.6362 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7913 -0.9992 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8154 -1.2876 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0569 2.6807 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1682 2.9381 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8765 3.6749 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3625 0.8262 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7403 -0.1064 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0559 0.5899 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4044 -0.1679 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1884 -2.9518 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5705 -1.6810 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3265 1.2693 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8549 2.5060 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0594 -2.8689 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5913 -2.6711 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9470 2.0790 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5592 2.2615 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5640 -2.6021 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1369 -2.3287 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5105 -3.0735 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0954 -1.7945 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0668 1.1917 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1137 2.2710 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9995 2.6726 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0217 -2.5310 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1095 -0.9144 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4144 -1.7456 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1253 -1.0901 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1275 0.6019 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6135 -0.2093 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2330 -0.5951 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9970 -1.4522 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1118 0.4786 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1488 1.2598 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1729 0.5630 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8815 0.7858 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2142 -0.8104 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4033 1.3131 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2978 1.9499 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2494 3.0637 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8814 -1.0982 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3978 -1.9958 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6022 -0.3583 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4055 -0.9970 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6259 -2.3563 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9040 -1.1809 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4794 0.8164 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0316 2.4532 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2653 2.6108 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2737 4.0104 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8309 -3.1313 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8021 4.7081 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7980 3.4808 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 1 75 1 0 0 0 0 + 2 28 1 0 0 0 0 + 2 79 1 0 0 0 0 + 3 28 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 17 49 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 27 1 0 0 0 0 + 20 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 21 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 59 1 0 0 0 0 + 23 60 1 0 0 0 0 + 24 61 1 0 0 0 0 + 24 62 1 0 0 0 0 + 25 63 1 0 0 0 0 + 25 64 1 0 0 0 0 + 25 65 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 66 1 0 0 0 0 + 27 67 1 0 0 0 0 + 27 68 1 0 0 0 0 + 29 69 1 0 0 0 0 + 29 70 1 0 0 0 0 + 29 71 1 0 0 0 0 + 30 72 1 0 0 0 0 + 30 73 1 0 0 0 0 + 30 74 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 33 2 0 0 0 0 + 32 76 1 0 0 0 0 + 32 77 1 0 0 0 0 + 32 78 1 0 0 0 0 + 33 80 1 0 0 0 0 + 33 81 1 0 0 0 0 +M END +> +64971 + +> +0.8 + +> +1 + +> +14 +1 -0.68 +11 0.06 +19 0.14 +2 -0.65 +26 0.28 +28 0.66 +3 -0.57 +31 -0.28 +32 0.14 +33 -0.3 +75 0.4 +79 0.5 +80 0.15 +81 0.15 + +> +4.6 + +> +11 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +3 18 29 30 hydrophobe +3 2 3 28 anion +5 9 11 19 23 24 rings +6 4 5 6 7 13 15 rings +6 4 6 8 10 12 16 rings +6 5 7 9 11 14 17 rings +6 8 10 18 20 26 27 rings + +> +33 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000FDCB00000001 + +> +156.1044 + +> +55.971 + +> +10595046 47 18412543253832750445 +10906281 52 17845671308439432807 +11089746 13 18334858316291941878 +11578080 2 17459487700136781056 +12107183 9 18049721815283696890 +12166972 35 18059858329434910522 +12236239 1 18187364303198718027 +12403260 363 18341048523564126193 +12596602 18 18113618984682106995 +12633257 1 18338232666033093330 +12788726 201 17560810905029950161 +13224815 77 17703794703935138466 +13533116 47 17968372351796597458 +13583140 156 18041290910440582080 +13782708 43 17894630314366117571 +13811026 1 18410008866804008771 +13878862 14 18263062401447325012 +14528608 73 18342460369482364940 +14790565 3 18270683180947650813 +15082195 135 18131357397077288718 +15183329 4 18343300349711929221 +15196674 1 18342176661454748653 +15788980 27 18412263913592059187 +17349148 13 18059856151527768963 +17844677 252 18409455769310587105 +18608769 82 18339365283959987427 +18681886 176 18202844358003314066 +20511986 3 18341883138899775860 +20715895 44 18269272353222030477 +21033648 144 18335411426317286460 +21033648 29 17022890259835640933 +21315764 268 18261669281918903413 +21859007 373 17605260784555349149 +22149856 69 17632307770103366771 +22393880 68 18057893626546875492 +23522609 53 17772780336148994617 +23559900 14 18202008677268258318 +255183 451 17771636650761623446 +2838139 119 18271241720138828061 +3004659 81 18412263917686436500 +335352 9 18341618097222099798 +3411729 13 18336543923884829696 +34797466 226 17918001581012747125 +3493558 16 18341339937217187073 +350125 39 18411419523206477100 +3680242 22 18339082579509443315 +4058900 60 17897174726692312676 +4073 2 18041847323369408698 +4325135 7 18131069325257541221 +4340502 62 17895472630720053586 +474 4 18042409213220489532 +5104073 3 18409736149249888649 +5283173 99 18337389340657176869 +6036956 94 16248555145826669772 +6086070 43 18044074787993346788 +67856867 119 18412822499410282384 +8988823 20 18113894949189220766 + +> +661.52 +14.54 +3.13 +1.49 +11.4 +1.46 +-0.13 +2.97 +1.27 +-3.35 +0.03 +-0.25 +-0.32 +-0.98 + +> +1406.262 + +> +366.9 + +> +2 +5 +10 + +$$$$ +64945 + -OEChem-09031415243D + + 81 85 0 1 0 0 0 0 0999 V2000 + -7.0594 -1.3627 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5191 2.9016 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4685 1.5897 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6901 0.9257 0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3998 -0.3254 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9713 -0.2220 -0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7988 0.4702 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6399 0.2684 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5519 1.4673 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5463 -0.3343 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0425 1.6194 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2087 0.1797 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0739 -0.5137 -0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5820 -0.8468 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6376 1.7237 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5135 -1.6510 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8228 0.7602 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1084 1.4353 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5543 2.0789 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8953 -0.8777 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6376 -1.2675 0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3144 0.6755 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0365 -1.7650 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5795 -1.7784 0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7009 -0.4322 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2832 0.4545 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0902 -2.0292 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.9349 1.2333 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6844 0.4224 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8615 -0.7314 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9000 1.7677 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7748 -3.0485 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7604 -2.7876 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3273 -1.1205 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3080 -0.4539 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1621 2.4319 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4966 0.7939 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5201 1.9745 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2013 2.4057 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3987 -0.6915 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7453 -0.2475 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8980 -1.8684 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1973 2.2117 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6244 2.4709 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1123 -2.3642 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1596 -1.9865 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5983 2.3765 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1794 0.8007 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4881 2.3119 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2575 3.0182 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1837 1.8587 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4633 -1.4124 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3178 -1.9612 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5636 0.6221 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2442 0.3807 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4383 1.7269 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4911 -1.2435 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3190 -2.8163 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4819 -1.5933 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6660 -0.8426 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3478 0.1272 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0394 -1.2905 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3253 0.2232 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9501 1.3134 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1781 -2.6636 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5447 2.2397 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8666 1.0307 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0059 1.2642 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1733 -0.2479 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5006 1.4514 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7613 0.2592 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8176 -0.5226 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9251 -0.8468 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7903 -3.2743 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1803 -3.9170 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7326 -2.9505 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4123 -1.3851 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8097 -2.9984 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7325 -2.2068 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 -3.7477 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5793 3.5666 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 1 77 1 0 0 0 0 + 2 31 1 0 0 0 0 + 2 81 1 0 0 0 0 + 3 31 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 20 2 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 53 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 32 1 0 0 0 0 + 24 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 25 61 1 0 0 0 0 + 25 62 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 33 1 0 0 0 0 + 27 65 1 0 0 0 0 + 28 66 1 0 0 0 0 + 28 67 1 0 0 0 0 + 28 68 1 0 0 0 0 + 29 69 1 0 0 0 0 + 29 70 1 0 0 0 0 + 29 71 1 0 0 0 0 + 30 72 1 0 0 0 0 + 30 73 1 0 0 0 0 + 32 74 1 0 0 0 0 + 32 75 1 0 0 0 0 + 32 76 1 0 0 0 0 + 33 78 1 0 0 0 0 + 33 79 1 0 0 0 0 + 33 80 1 0 0 0 0 +M END +> +64945 + +> +0.8 + +> +1 + +> +14 +1 -0.68 +10 -0.28 +13 0.14 +14 0.14 +17 0.06 +2 -0.65 +20 -0.29 +21 0.28 +3 -0.57 +31 0.66 +52 0.15 +7 0.14 +77 0.4 +81 0.5 + +> +3.6 + +> +11 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +3 12 28 29 hydrophobe +3 2 3 31 anion +6 13 17 24 26 27 30 rings +6 4 5 6 8 9 11 rings +6 4 5 7 10 14 20 rings +6 6 8 12 16 21 23 rings +6 7 10 13 15 17 18 rings + +> +33 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000FDB100000001 + +> +145.9301 + +> +55.941 + +> +11488393 25 16299495068532056346 +12107183 9 17766284171668140379 +12107698 1 18187082811078905692 +12166972 35 18261114079986335132 +12236239 1 18411702092888047609 +12422481 6 17846220999185200799 +12616971 3 18412825776412144759 +12633257 1 17775568611409893363 +12788726 201 17274834531577629961 +13224815 77 17846778511657297365 +13533116 47 18260552225523321922 +13726171 33 17272868733995082520 +13782708 43 17458623389239479106 +14341114 176 18272652346154102267 +14341114 328 18131071528159409079 +14790565 3 17703515488296153769 +14849402 71 18271239530444193552 +14856354 85 18131077090716869535 +15131766 46 18191590972046740181 +15142383 8 18341890736470205520 +15183329 4 17988927777438207889 +15238133 3 16917074317419346923 +15250474 111 18202272632910228199 +15788980 27 18261109664611787349 +15799311 1 18338247054015552219 +1601671 61 17274829055604784805 +17349148 13 18187085057241176392 +17492 89 18196653986942864398 +17844677 252 18260549996192949389 +17857418 61 18343580724591592715 +17980427 23 15696560379072722056 +1813 80 18114179752702581477 +19319366 153 18340761637335278790 +19377110 9 18272090508576092378 +20028762 73 18340204086198375314 +20511986 3 18272076193666294423 +21033648 29 17967799544618860149 +21267235 1 18202004292533903742 +22393880 68 17313372384261235119 +22950370 63 18341893013119097697 +23522609 53 18056226715385445113 +23559900 14 17240493515298918584 +23569914 152 16378836862970303007 +23569943 247 17314779690304740547 +3004659 81 18272655632352703518 +3411729 13 16557605617074665152 +34797466 226 16805607013943235381 +350125 39 18343017770659663052 +3633792 109 18187916275969994791 +3680242 22 18131078107922530858 +392239 28 18341900666941165235 +4073 2 18263925612559050138 +4098825 35 18187081728420223077 +4340502 62 18334011726751326154 +439807 62 18410855478057624163 +460360 51 18056768632603883957 +46194498 28 17531248370517191932 +463206 1 18341326777611121234 +465052 167 18273216395693114774 +5104073 3 17846212284707289219 +513202 73 18188491268505123017 +6086070 43 17346014728970677329 +70251023 43 18041275474723739272 +7495541 125 18201717362099238992 + +> +661.52 +15.19 +2.63 +1.69 +7.5 +0.48 +-0.07 +4.81 +2.58 +-2.68 +0.01 +0.52 +-0.27 +-1.76 + +> +1403.972 + +> +365.4 + +> +2 +5 +10 + +$$$$ +62389 + -OEChem-09031415243D + + 28 30 0 0 0 0 0 0 0999 V2000 + -0.2249 0.1390 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1382 -1.8323 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5119 1.7916 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2784 -1.2096 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8756 1.1880 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2851 1.1035 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1269 -0.4665 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1342 0.4935 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6402 0.4477 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 -0.1037 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2645 0.1285 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2461 0.1718 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4488 -2.2310 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5200 -0.4789 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5017 -0.4357 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8403 2.0551 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1386 -0.7612 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2079 1.7434 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1969 1.7743 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4483 -0.8503 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3303 -2.4407 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7905 0.3421 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7578 0.4192 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7273 -3.2752 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0157 -0.7328 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9832 -0.6560 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1080 3.1063 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1160 -1.2345 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 16 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 25 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 28 1 0 0 0 0 +M END +> +62389 + +> +0.6 + +> +1 +14 +16 +15 +6 +10 +11 +18 +8 +4 +19 +7 +20 +12 +17 +3 +5 +9 +2 +13 + +> +26 +1 -0.87 +10 0.48 +11 -0.15 +12 -0.15 +13 0.04 +14 -0.15 +15 -0.15 +16 0.47 +17 -0.15 +2 0.03 +20 0.4 +21 0.27 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +3 -0.62 +4 -0.57 +5 -0.57 +6 0.51 +7 -0.15 +8 0.41 +9 -0.14 + +> +3 + +> +8 +1 1 donor +1 2 donor +3 1 3 8 cation +3 2 4 13 cation +3 3 5 16 cation +5 2 4 7 10 13 rings +6 3 5 7 8 10 16 rings +6 9 11 12 14 15 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0000F3B500000001 + +> +39.2209 + +> +40.84 + +> +10912923 1 17703793652068973737 +11405975 8 18336262323974350489 +11471102 20 18409448107183798596 +11615757 297 18272934925058785793 +11796584 16 16516239627147327522 +12107183 9 17695923133036267417 +12236239 1 17703793630087877873 +12596602 18 17131831001407702667 +13167823 11 18202002135937821839 +13296908 3 17894348878244104597 +13533116 47 18343302595990472115 +13631057 29 17626094614019138311 +13675066 3 12463569599588709765 +13862211 1 18337951178720477178 +14251717 144 18410852161894108294 +14252887 29 18261111889399838344 +14386348 63 17821731645783200067 +15375358 24 17749387100516454065 +15375462 189 18060701701686754129 +15477762 27 18410292484932431444 +15961568 22 16153994672146892324 +16719943 64 14233218798482326959 +17870717 6 16950568757775423075 +18186145 218 17530964666178342385 +19050596 39 17775568637116361075 +19078846 21 16988567887714823177 +200 152 18343016697070800321 +20279233 1 17675924313427822689 +20281475 54 18201995560421876503 +20432913 95 18410857663826257955 +20645477 70 18335697234715486190 +21065198 48 18131638880797031561 +21065201 7 16732696147532469025 +21267235 1 18341338812214765318 +221490 88 18335702689693067780 +2255824 54 18342740771018022740 +22646028 1 18131630088898509213 +22646028 28 18201998820180877815 +23557571 272 17240755186176478165 +23559900 14 17458059361180297824 +23596394 208 17967524653926876903 +2871803 45 18113615655718221491 +312423 11 18341909458290755445 +3268164 11 15936679441959982831 +33824 294 18408320012632927490 +42630746 31 18341893026505315296 +474 4 17842546629010500088 +5104073 3 18411417267710350329 +5281201 14 17967533467194682485 +573450 72 17275386499963942579 +602551 16 15266769022514587581 +9709674 26 18186805824390414323 + +> +324.95 +11.02 +1.81 +0.96 +5.97 +0.15 +0.01 +3.1 +0.09 +-2.76 +0 +1.43 +0.05 +-0.01 + +> +715.353 + +> +172.5 + +> +2 +5 +10 + +$$$$ +60860 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + -3.8502 2.2131 -0.0698 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9179 0.1290 -0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0541 0.5119 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8438 0.1397 1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3662 -0.3396 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0634 -0.1540 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2285 0.7564 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8404 -1.6104 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5648 0.5815 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1767 -1.7853 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0390 -0.6893 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1865 0.2469 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1345 0.6657 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4083 -1.0606 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8502 1.7443 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1785 -2.4722 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5457 -2.7747 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0766 -0.8480 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7187 0.6181 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0516 0.6075 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8504 0.2520 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3562 -0.0491 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 +M END +> +60860 + +> +0.6 + +> +1 +14 +4 +11 +8 +7 +6 +3 +12 +2 +13 +5 +10 +9 + +> +20 +1 -0.08 +10 -0.15 +11 -0.15 +12 0.55 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.4 +2 -0.7 +20 0.4 +21 0.4 +22 0.4 +3 -0.85 +4 -0.85 +5 -0.14 +6 0.39 +7 -0.15 +8 -0.15 +9 0.08 + +> +2 + +> +5 +1 1 hydrophobe +1 3 donor +1 4 donor +4 2 3 4 12 cation +6 5 7 8 9 10 11 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000EDBC00000001 + +> +32.8076 + +> +25.427 + +> +10726558 24 18270966730720586991 +12138202 97 18131349687711264695 +12186901 62 18342184366510039791 +12932764 1 18343022224419494938 +13024252 1 17894629296896347755 +13296908 3 17203614813071688774 +14123255 52 18266456508365019833 +14325111 11 18410854339147069835 +14897335 6 18339073775169163083 +15775835 57 18260268508115019653 +1741750 31 18341328886434457649 +17834072 32 18408889503537477093 +18186145 218 17847065471402190680 +20279233 1 17418373606099814742 +20645477 56 18413389821756644089 +20645477 70 16271933683905088260 +20711983 171 18335140877731848316 +20871999 31 18343580763631361829 +21524375 3 18263076613921101833 +22926399 65 18341611490697598593 +23402539 116 18272357647078777204 +23557571 272 18201168718618603109 +23559900 14 18060136510461744834 +2748010 2 17837189843236093187 +573450 72 18335686248626934858 +6333449 129 18272930531491689369 +6430166 295 18336823087393551777 +77492 1 17894620470353270410 + +> +243.95 +7.6 +1.88 +0.89 +5.41 +0.18 +0.03 +-4.27 +1 +-2.46 +0.17 +0.59 +-0.12 +-0.33 + +> +478.091 + +> +149.9 + +> +2 +5 +10 + +$$$$ +57363 + -OEChem-09031415243D + + 63 66 0 1 0 0 0 0 0999 V2000 + -4.4299 1.1024 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1021 -1.2194 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3663 0.2925 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3175 -0.6786 -0.5924 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2754 1.4272 -0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3188 0.4372 0.1289 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1287 1.2039 0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5886 -0.2497 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0488 -0.5338 0.2751 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5776 0.9648 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8892 -0.9799 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5357 -1.3035 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9453 2.7851 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1199 2.2629 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4307 2.5004 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9627 0.5671 -0.3350 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5537 1.9794 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4916 0.5120 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1217 -0.5676 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6075 -1.8618 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8723 0.4946 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9092 -2.0551 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9003 -0.9685 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5312 -1.3516 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7184 -2.6120 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4231 -1.7370 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7241 -0.4109 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1977 1.2687 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0863 1.3085 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6176 -0.3046 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5449 0.6722 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9170 -1.0856 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5875 -1.7247 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5277 -1.4030 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8009 -2.2896 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5451 3.5367 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8163 3.1660 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8285 3.2560 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0860 2.3042 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0543 2.9837 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7206 2.9321 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8797 0.5165 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2234 2.7133 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6544 2.1201 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2103 -0.2399 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5609 0.3212 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8561 1.4883 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5707 -1.4218 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1540 -0.6640 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7139 0.3349 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9386 -2.7088 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0048 1.0700 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2826 -3.0234 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7598 -1.1014 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8725 -3.2990 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6309 -3.1511 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7859 -2.3624 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3910 -0.8713 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5195 -2.3290 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2845 -2.3413 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7644 -0.0447 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6680 -0.9301 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6975 0.4643 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 2 0 0 0 0 + 2 23 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 52 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 54 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 51 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 53 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 27 1 0 0 0 0 + 25 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 25 57 1 0 0 0 0 + 26 58 1 0 0 0 0 + 26 59 1 0 0 0 0 + 26 60 1 0 0 0 0 + 27 61 1 0 0 0 0 + 27 62 1 0 0 0 0 + 27 63 1 0 0 0 0 +M END +> +57363 + +> +0.8 + +> +1 +3 +2 + +> +16 +1 -0.57 +10 0.06 +16 0.3 +2 -0.57 +20 -0.29 +21 0.57 +22 -0.14 +23 0.62 +24 0.3 +3 -0.73 +4 -0.73 +51 0.15 +52 0.37 +53 0.15 +54 0.37 +9 0.14 + +> +4.6 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +4 24 25 26 27 hydrophobe +5 5 6 10 13 15 rings +6 3 9 16 20 22 23 rings +6 5 6 7 8 11 12 rings +6 7 8 9 14 16 17 rings + +> +27 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000E01300000001 + +> +91.7819 + +> +45.766 + +> +10076449 9 18131639976567482334 +10366900 7 17458348520196548760 +11089746 13 11963392963751691182 +11524674 6 16559028294536570247 +11578080 2 16843303847912321418 +11963148 33 18411410722281385454 +12107698 1 18334294249768485752 +12166972 35 18273216417468814024 +12236239 1 18131354115463954329 +12403259 226 18410288078022452260 +12422481 6 17704076196461257071 +12596602 18 17632297895060456312 +12616971 3 14836112273940590880 +12788726 201 18259979349626271035 +12916754 54 18412263917486301249 +13288520 33 18411136931495707557 +13533116 47 18200876278965139864 +13685833 64 18343021082316773110 +13782708 43 18059572456306719766 +13862211 1 18411701019272687911 +14117953 113 18342453721811806247 +14347332 77 18409444752423944012 +14950920 106 16702301295555394627 +15131766 46 15623655164285238233 +15142383 8 14979963536096876578 +15183329 4 15791725309237189071 +15196674 1 18410292497321915981 +15927050 60 17621318365266940620 +16087824 20 18192147106889414805 +17349148 13 18202007646238418251 +17492 89 18339358544344085582 +17844677 252 18343308058698443977 +17857418 61 18411418427652004919 +18222031 100 18410566310477481475 +18681886 176 18412258454735904128 +200 152 18273214187974345241 +20028762 73 18343299275438161102 +21033648 29 17559372705070992576 +21130935 74 18199182894300237770 +21236236 1 18411702050391847425 +21267235 1 18410298012122909294 +21682296 61 18341338811850898415 +21774942 28 12540960890305597350 +221357 26 18408884023237743884 +22393880 68 18041831823006646989 +22950370 63 18413109476604122109 +23402539 116 18114181917497687805 +23522609 53 18122659164696068028 +23559900 14 17749392623770744993 +2838139 119 11891332067168976655 +3004659 81 18114176454061715605 +314194 84 18340208621783066023 +335352 9 18409163295671588213 +34797466 226 13407078076683100435 +350125 39 18341895186214345844 +4073 2 18113904904960310643 +4325135 7 18343584040654595767 +46194498 28 17749388213150731604 +465052 167 18343024418957775294 +484989 97 17968671534759958850 +5104073 3 18342452600002681968 +5718773 13 18335698283489788482 +59755656 215 18259702285449597619 +7495541 125 17917990598528280456 +7970288 3 18338513024160675086 +9709674 26 18261116283146094328 +9996256 80 18413108342590318238 + +> +533.95 +15.45 +2.71 +1.05 +2.99 +0.66 +-0.43 +-10.41 +1.57 +0.62 +0.5 +0.48 +-0.19 +-0.07 + +> +1133.496 + +> +298.2 + +> +2 +5 +10 + +$$$$ +57267 + -OEChem-09031415243D + + 48 49 0 1 0 0 0 0 0999 V2000 + 3.4655 3.3047 0.0178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1683 -0.9564 -1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7949 2.0755 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1853 -2.4290 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4611 -0.4265 0.2295 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7245 -0.7167 0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0457 -0.0315 0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0001 1.0361 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4176 1.5924 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2039 0.8294 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0973 -1.1864 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8500 -1.1542 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3223 -1.5274 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1244 -0.6447 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5009 -0.1703 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4715 -1.0960 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7738 1.1828 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7643 -0.6520 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8436 -1.6184 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0664 1.6270 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0616 0.7096 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6009 -2.1256 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6379 2.3776 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7721 0.4422 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7196 0.6216 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2807 1.8251 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4413 2.6715 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8302 1.4117 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2123 1.3988 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2364 0.6812 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1362 -1.9436 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3509 -1.6765 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6408 -0.5783 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2764 -2.0852 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3923 -0.4389 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5538 -2.1994 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9747 -0.6545 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5803 -2.0512 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4581 -2.4571 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5600 -1.1241 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0706 1.0546 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9370 -2.6546 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3924 -2.8168 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0665 -1.2995 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9905 -2.9610 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2169 3.0513 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5267 2.8820 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4406 1.4743 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 17 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 45 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 20 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 2 0 0 0 0 + 19 22 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 +M END +> +57267 + +> +0.8 + +> +1 +65 +13 +51 +34 +56 +107 +92 +68 +23 +98 +88 +43 +47 +81 +29 +91 +73 +66 +59 +9 +77 +31 +57 +44 +106 +70 +80 +25 +22 +55 +3 +86 +42 +62 +24 +67 +39 +49 +103 +46 +17 +89 +69 +30 +93 +76 +64 +75 +16 +95 +21 +54 +35 +8 +78 +40 +50 +6 +100 +26 +101 +12 +19 +48 +104 +90 +63 +37 +10 +5 +96 +79 +85 +7 +18 +105 +41 +15 +28 +102 +38 +11 +99 +45 +84 +58 +94 +82 +97 +87 +36 +83 +4 +74 +52 +32 +27 +20 +61 +60 +72 +53 +2 +71 +14 +33 + +> +22 +1 -0.18 +10 0.27 +11 0.3 +12 0.27 +14 0.54 +15 0.09 +16 0.08 +17 0.08 +18 -0.14 +19 0.14 +2 -0.57 +20 0.18 +21 -0.15 +23 0.28 +3 -0.36 +35 0.37 +4 -0.53 +41 0.15 +45 0.45 +5 -0.81 +6 -0.73 +7 0.27 + +> +8 + +> +8 +1 2 acceptor +1 22 hydrophobe +1 3 acceptor +1 4 donor +1 5 cation +1 6 donor +5 5 7 8 9 10 rings +6 15 16 17 18 20 21 rings + +> +23 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +7 + +> +0000DFB300000001 + +> +57.0831 + +> +40.594 + +> +10366900 7 17821732702123784482 +10595046 47 18271241729213695243 +11578080 2 13697881378816396492 +12107183 9 17766564547476393979 +12166972 35 18342458157716697457 +12236239 1 18202843249026324882 +12403260 363 18344145895354316441 +12596602 18 17989200439068213746 +12616971 3 18342465833260767489 +12633257 1 18261112950098446634 +12670546 56 18412822499462887257 +12760667 363 17896879851212124994 +128620 24 15698006245125757147 +13140716 1 18262233434790150226 +13167823 11 18344143700663263031 +13533116 47 18341046427825710177 +13911852 28 18119804712578110698 +14178342 30 17832698351163475120 +14251739 40 18410855464729181751 +14251764 18 18411416220318331330 +14341114 176 18335426811238267411 +14739800 52 17559664226261617096 +14790565 3 17828497095670405308 +15196674 1 18412265047336954929 +15527383 91 18333735689297865360 +15788980 27 18202004322049951283 +17349148 13 18342462556000312187 +17492 89 18265057014435549939 +1813 80 17095526184468841372 +18222031 100 18335979801014868594 +18681886 176 18131345311213806842 +192875 21 18409730703358145469 +19377110 9 18059305348406772403 +200 152 18343297098464000983 +20028762 73 18272365360809003230 +20157964 124 18335414725279196911 +20511986 3 18200297871577284177 +20715895 44 17983019951761460921 +20739085 24 18259989292681627084 +21033648 144 18262232339193428261 +21033648 29 17095513011909717437 +21065198 48 18343023311109602073 +21641784 216 17242472533529464134 +21709351 56 18341046329067888207 +23402539 116 18272083877774360467 +23559900 14 18260829349144546955 +2748010 2 18194095484136544308 +351380 180 18411698785879105585 +474 4 18188491409822286537 +5104073 3 18410017658354118873 +5283156 175 18273209812431578599 +57724786 102 17023200344054091381 +6328613 192 18336841839922516036 +67856867 119 18343579663998421273 +9971528 1 18187364354527205756 +9981440 41 17327736704667317961 + +> +447.63 +13.11 +2.86 +1.23 +11.02 +1.41 +0.26 +-4.6 +-0.75 +-3.14 +0.4 +0.81 +0.36 +-1.64 + +> +918.391 + +> +261.6 + +> +2 +5 +10 + +$$$$ +55245 + -OEChem-09031415243D + + 67 71 0 1 0 0 0 0 0999 V2000 + 1.9822 4.3175 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1482 -6.1968 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7223 1.1974 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3134 1.9533 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0771 0.8019 1.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1749 -0.3688 1.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4663 2.9988 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7024 1.3975 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8800 1.5077 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2290 2.8890 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1642 0.1112 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4495 -0.9301 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9922 -1.4268 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1846 2.5644 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3493 -2.2704 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2143 -2.7269 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6503 0.4024 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9051 -3.2415 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3890 2.6931 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3904 -2.9321 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1431 -4.5246 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4444 -4.0342 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4648 0.7079 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1774 0.3587 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9086 -5.0239 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1396 2.4449 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8192 0.9725 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5319 0.6230 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3529 0.9299 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0537 2.1427 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4342 2.1002 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4393 0.5622 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8147 0.3932 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4209 -0.0232 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 1.1167 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1344 2.1805 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7845 0.9506 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2862 1.6309 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1204 -0.3374 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9248 3.6785 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3140 2.9883 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2362 -1.0575 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9478 -1.6150 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5014 3.1636 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3961 1.8369 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5846 3.2410 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2799 -2.5635 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8041 -3.4497 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7264 4.9343 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3191 -3.3644 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6970 -2.2391 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5466 -5.2304 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3259 -3.6224 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1641 -4.5662 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0611 0.7429 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5974 0.0821 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4331 1.1966 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9159 0.5835 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0424 1.8680 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6769 1.3091 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1709 3.0093 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8331 2.9847 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3561 2.4639 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7138 1.5937 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1682 -0.4953 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5218 0.5959 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2366 1.0718 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 49 1 0 0 0 0 + 2 25 2 0 0 0 0 + 3 29 1 0 0 0 0 + 3 31 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 13 42 1 0 0 0 0 + 13 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 14 45 1 0 0 0 0 + 14 46 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 23 2 0 0 0 0 + 17 24 1 0 0 0 0 + 18 21 2 0 0 0 0 + 19 26 3 0 0 0 0 + 20 22 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 53 1 0 0 0 0 + 22 54 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 55 1 0 0 0 0 + 24 28 2 0 0 0 0 + 24 56 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 57 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 58 1 0 0 0 0 + 30 59 1 0 0 0 0 + 30 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 31 62 1 0 0 0 0 + 31 63 1 0 0 0 0 + 31 64 1 0 0 0 0 + 32 65 1 0 0 0 0 + 32 66 1 0 0 0 0 + 32 67 1 0 0 0 0 +M END +> +55245 + +> +0.8 + +> +1 + +> +31 +1 -0.68 +11 0.28 +12 -0.28 +15 -0.14 +16 0.14 +17 -0.14 +18 -0.14 +19 -0.2 +2 -0.57 +20 0.14 +21 -0.14 +22 0.06 +23 -0.15 +24 -0.15 +25 0.49 +26 -0.2 +27 -0.15 +28 -0.15 +29 0.1 +3 -0.84 +30 0.2 +31 0.37 +32 0.37 +49 0.4 +52 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +6 0.14 +7 0.48 + +> +3.8 + +> +10 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 cation +1 30 hydrophobe +5 4 5 7 9 10 rings +6 15 18 20 21 22 25 rings +6 17 23 24 27 28 29 rings +6 4 5 6 8 11 12 rings +6 6 12 13 15 16 18 rings + +> +32 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000D7CD00000001 + +> +114.4187 + +> +50.846 + +> +10305334 12 17193142076291854928 +10554248 39 18124014769204008725 +10721379 63 17680447553687469725 +11488393 25 18191326912702952450 +11505856 67 17467641828740385397 +12156800 1 15867210162264694234 +12160290 23 17684074060916143254 +12549972 3 17272302515935441744 +12788726 201 17472125653952617883 +131258 43 17769104444779747894 +13140716 1 18340188769890472779 +13681431 1 18048311146139179950 +13690498 29 16906085566068076134 +13757389 114 17828221096143533453 +14150022 121 9726537631345358932 +14363568 33 18125986184055022402 +14400156 350 18262222335956821605 +14955137 171 18338792300219287746 +15420108 30 18123437661945765442 +16114785 44 17393898679029219024 +1813 80 17838331879013469379 +20739085 24 18125423225147559211 +21033650 10 17613154483521185856 +21120745 212 17333665873039021702 +21716022 299 17978812120239021486 +22899556 56 17122226939385743848 +23558518 356 17471001953143559356 +23559900 14 18197492923252367219 +23929065 36 17116607382659200664 +24941158 1 18195554548471679043 +27425 322 18127967718672737373 +3178227 256 18409451353846661642 +3380486 145 16475942396708021770 +35225 105 17978235189955938115 +3729539 64 18265075573584503982 +4058900 60 18262252061836784281 +44317340 157 9655281628924397497 +484985 159 17479789096381629852 +6523845 18 18269572687299859473 +6679774 75 18259977181016628626 +81228 2 17326887881647852521 +9658208 31 18124883609978472496 +9841814 1 18045498613108156451 + +> +641.83 +9.17 +6.92 +2.27 +17.19 +11.76 +-0.22 +-12.19 +-2.17 +-6.45 +-1.9 +-2.34 +-0.04 +-0.88 + +> +1390.195 + +> +350 + +> +2 +5 +10 + +$$$$ +54766 + -OEChem-09031415243D + + 55 55 0 1 0 0 0 0 0999 V2000 + 2.4307 1.0571 2.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7854 -2.6944 0.8853 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9963 1.5339 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5457 -2.5992 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7165 1.5522 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1254 1.6991 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7375 -4.6774 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5600 2.6330 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0463 1.3257 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8517 1.0177 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8825 1.4072 1.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4374 1.7242 -2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2686 -0.1895 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3742 2.0595 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5504 0.7056 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6231 1.4521 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4960 -0.6878 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7319 -1.3346 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8510 0.8054 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9054 -0.5880 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6783 -3.2793 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3789 1.8854 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6408 -5.4225 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8914 -5.4751 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0809 3.0694 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3403 3.0201 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9779 2.7082 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9942 -0.0639 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3569 1.2590 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7328 2.4942 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6120 1.0783 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0848 2.7625 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1940 1.6502 -2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4230 -0.7716 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5016 -0.5334 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1243 -0.4653 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2385 3.1472 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8211 1.7991 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1006 1.8018 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5896 2.5385 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3983 -1.2855 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3029 1.4821 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8626 -1.0922 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2274 -6.0856 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5290 -4.7581 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5498 -6.0178 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8041 -6.0716 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9585 -4.8563 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0278 -6.1400 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0815 2.6489 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4433 2.7433 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1383 4.1617 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4023 4.1117 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8952 2.6628 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3458 2.5999 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 42 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 22 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 +M END +> +54766 + +> +1 + +> +1 +11 +8 +7 +6 +9 +23 +12 +26 +24 +25 +17 +21 +16 +10 +20 +22 +19 +4 +15 +18 +14 +13 +5 +2 +3 + +> +28 +1 -0.68 +10 0.27 +11 0.42 +15 -0.14 +16 -0.15 +17 -0.15 +18 0.08 +19 0.08 +2 -0.23 +20 -0.15 +21 0.78 +22 0.78 +23 0.3 +24 0.3 +25 0.3 +26 0.3 +27 0.36 +3 -0.23 +4 -0.57 +40 0.15 +41 0.15 +42 0.4 +43 0.15 +5 -0.57 +6 -0.9 +7 -0.66 +8 -0.66 +9 0.27 + +> +10 + +> +8 +1 1 acceptor +1 1 donor +1 4 acceptor +1 5 acceptor +1 6 cation +1 6 donor +4 9 12 13 14 hydrophobe +6 15 16 17 18 19 20 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000D5EE00000001 + +> +71.7083 + +> +40.598 + +> +10369192 42 18334304136884116901 +105312 117 18409171017131651916 +10721379 63 17765724516118444077 +107951 10 18343865519693892863 +11488393 25 17757830026767548777 +11809386 21 18193555795562721690 +12788726 201 18045208590661542003 +12895836 83 18261112993333592464 +12895837 130 17751093598899420132 +13257819 37 18408887356253516231 +13690498 29 17908727346888612556 +14114206 34 17683232930427024394 +14251757 5 18194396929624836119 +15163728 17 18262806155361867413 +15475509 35 12174177065617554357 +15664445 248 16609143252466775909 +15878777 1 10230063610495297363 +17539 30 18123748926668070818 +17980427 23 12396589490593335733 +1813 80 17330555861170986050 +19958102 18 18412262873856565694 +20602899 9 18272938214819203153 +21365058 27 18341058454093010517 +21756936 100 17240769527341584112 +23366157 5 17833831573725826369 +26353 1 17398661793138019631 +3057174 1 18339355258609500471 +3388396 114 16817730452748675244 +4015057 19 16917067806566080600 +44802255 64 18261405450836350988 +563151 40 18343869922731878319 +58260988 587 18193569861343232601 +58779409 8 18340481270106059531 +59025328 239 16406448223778009671 +59755656 520 18130242513645698057 +60123966 16 17394706399601609693 +633830 44 16878231965341553160 +6786 2 18409449154982135687 +6898599 12 18265062503799198412 + +> +490.78 +10.94 +6.81 +1.85 +10.22 +14.9 +0.29 +-17.22 +5.33 +-7.28 +2.55 +0.12 +-0.36 +0.67 + +> +990.655 + +> +287.6 + +> +2 +5 +10 + +$$$$ +54477 + -OEChem-09031415243D + + 45 46 0 1 0 0 0 0 0999 V2000 + 4.1332 3.1290 -0.1507 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1470 -1.1393 -1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3225 1.8985 -0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3616 -2.6006 0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1234 -0.1277 0.2147 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4507 -0.6463 0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6848 0.1704 0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6011 1.3235 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9777 1.9788 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7799 1.1820 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8306 -1.0156 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5220 -0.9290 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0114 -1.2052 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4427 -0.7390 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8461 -0.3421 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2253 0.9732 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7351 -1.3027 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5438 1.3424 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0536 -0.9338 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4578 0.3888 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2123 2.0735 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5006 -3.4788 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3477 0.5401 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3832 0.9775 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8199 2.0379 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9193 3.0371 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4354 1.9135 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7166 1.6671 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8311 1.1322 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9160 -1.8408 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1435 -1.3935 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2423 -0.4478 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0093 -1.8969 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1152 -0.3054 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2574 -1.9271 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6017 -0.3046 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3367 -1.6343 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7711 -1.6709 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4894 0.6579 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7853 3.0625 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1857 2.0139 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5379 1.3217 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0446 -4.4377 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9970 -3.0830 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5604 -3.6444 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 +M END +> +54477 + +> +0.8 + +> +2 +70 +62 +20 +33 +79 +28 +54 +4 +66 +93 +14 +57 +26 +60 +17 +65 +50 +30 +53 +48 +29 +41 +8 +88 +82 +68 +23 +24 +64 +51 +5 +84 +73 +92 +78 +39 +94 +49 +38 +91 +7 +76 +74 +35 +12 +77 +22 +87 +21 +69 +56 +19 +81 +46 +83 +71 +80 +27 +43 +1 +25 +10 +86 +37 +85 +40 +75 +67 +36 +18 +15 +59 +55 +3 +44 +32 +31 +11 +16 +52 +61 +42 +13 +34 +6 +72 +58 +45 +47 +90 +9 +63 +89 + +> +22 +1 -0.11 +10 0.27 +11 0.3 +12 0.27 +14 0.54 +15 0.09 +16 0.08 +17 0.08 +18 0.11 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.28 +22 0.28 +3 -0.36 +34 0.37 +38 0.15 +39 0.15 +4 -0.36 +5 -0.81 +6 -0.73 +7 0.27 + +> +8 + +> +8 +1 1 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 donor +5 5 7 8 9 10 rings +6 15 16 17 18 19 20 rings + +> +22 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000D4CD00000002 + +> +66.9369 + +> +40.596 + +> +10382601 240 18040994068751640944 +10595046 47 18342453760144614787 +10759866 29 18273213118712410335 +11089746 13 18341896337788255800 +12107183 9 17694505841020674947 +12166972 35 18335419105903739245 +12236239 1 18273492369032899754 +12633257 1 17822002121353882474 +128620 24 16200435775555687433 +13140716 1 18261953055077254466 +13167823 11 18272929380520153431 +13533116 47 18341609334982569163 +13583140 156 16805322228021506499 +14251739 40 18410854326468058671 +14739800 52 17844513600010649904 +14790565 3 17899428755541888172 +1601671 61 18335430041275044676 +17349148 13 18408885152898350489 +17492 89 18271246024071124591 +17818456 19 17699575744849599081 +18681886 176 18131346410946746834 +192875 21 18335702784356830925 +19377110 9 18201447995373866227 +200 152 18341888615436589895 +20157964 124 18335414695140592311 +20511986 3 18270665511842981369 +20645477 70 18335416859461601186 +20715895 44 17909832038189880065 +20739085 24 18113901580946059628 +21033648 144 18115018731329072773 +21033648 29 16805594876756215909 +23402539 116 18342731902158118931 +23557571 272 16702030777055904545 +23558518 356 17897455109903526186 +23559900 14 17201930223550282455 +335352 9 18336547218604540556 +4409770 3 16463339661576467990 +474 4 18260267490070380288 +5104073 3 18261115187902944057 +67856867 119 18341606010319004337 +8272917 22 18411704249120022186 +9709674 26 18410863122651193643 +9971528 1 18263085431167168110 +9981440 41 18265898153672730040 + +> +431.12 +11.37 +3.18 +1.24 +12.19 +0.53 +-0.35 +-1.89 +0.07 +-3.48 +-0.34 +0.44 +-0.37 +-1.71 + +> +877.706 + +> +256.5 + +> +2 +5 +10 + +$$$$ +54459 + -OEChem-09031415243D + + 27 29 0 1 0 0 0 0 0999 V2000 + 0.0179 0.7789 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0733 -1.8902 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1162 0.0526 -1.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5718 0.1753 1.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7568 -0.3814 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1756 -0.0512 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2854 -1.5905 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3790 0.4159 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0327 0.4620 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3292 0.5276 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8579 -0.7660 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1810 1.6318 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2399 -0.9554 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5626 1.4410 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0913 0.1496 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6427 -0.5337 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8908 -2.4708 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3465 -1.4360 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7121 1.3925 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1482 -0.3321 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9628 -0.0747 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6041 -0.2881 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2556 1.4469 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7780 2.6408 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6601 -1.9574 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2282 2.2991 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1676 0.0046 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 +M END +> +54459 + +> +0.6 + +> +1 +3 +4 +6 +2 +5 + +> +20 +1 -0.36 +10 0.08 +11 0.08 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +2 -0.36 +21 0.4 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.82 +4 -0.7 +5 0.34 +6 0.44 +7 0.28 +8 0.37 +9 0.25 + +> +2.4 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 donor +3 3 4 6 cation +5 3 4 6 8 9 rings +6 1 2 5 7 10 11 rings +6 10 11 12 13 14 15 rings + +> +15 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000D4BB00000001 + +> +49.4819 + +> +35.562 + +> +10608611 8 18201434805001889560 +11132069 177 18411136930984147453 +11543360 7 15913032236284976341 +12119455 92 17346594171181400918 +12236239 1 17603585244719080564 +12346645 44 18409449146349554499 +13380535 76 18408887313066868843 +13538477 17 17895194471363201594 +14144814 61 18261109664474637216 +14325111 11 18410293571036943886 +14897335 6 18409444748181899463 +14993402 34 18113338630248436973 +15219456 202 18060143102477207422 +15536298 74 18339924797000737342 +15669948 3 18337387244301478398 +15775835 57 18334013865280789400 +16945 1 18410012165170255975 +17846911 113 18411976957841323121 +1813 80 16734101229568455986 +18186145 218 17775289339408501192 +19026448 4 17275386525074499799 +20279233 1 17846501443739012534 +20510252 161 18343867701537564689 +20645477 56 18342457071226867856 +20645477 70 16702031846555353478 +23048698 100 16950280715382000192 +23366157 5 17825112510552480762 +23402539 116 18341603832686169767 +23463225 33 18114739335158692074 +23557571 272 18059867202689845847 +23559900 14 18271812298507710726 +26918003 58 14273453682505683260 +2748010 2 18193283996667111887 +3268164 11 18342446063289005277 +4028521 119 18201999898059595385 +43471831 8 18334010558335969283 +474 4 16807303642506685692 +4990 188 17917998243712440166 +5104073 3 18410294666274840698 +53812653 166 18343015579904536969 +6333449 129 18343299275648260831 +69090 78 17846775230376305359 +7364860 26 18125720080407801510 +77492 1 17603303778036924894 + +> +286.99 +8.04 +1.5 +0.84 +3.63 +0.22 +-0.03 +-2.16 +-0.12 +-1.21 +-0.06 +0.74 +-0.04 +0.05 + +> +626.069 + +> +156.3 + +> +2 +5 +10 + +$$$$ +54454 + -OEChem-09031415243D + + 68 70 0 1 0 0 0 0 0999 V2000 + 2.0116 -0.6918 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7722 0.4901 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2075 -2.4480 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5663 -2.2230 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3034 0.7153 2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3664 1.6344 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1863 1.4685 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8174 0.3016 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2405 2.8400 -1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5322 2.3703 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0071 0.7189 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0964 0.4859 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2636 1.0766 1.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8158 2.1060 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0881 0.4805 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9604 3.6279 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2082 3.3923 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0824 3.7111 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2635 -0.2860 -0.3662 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0896 -0.0072 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3284 -0.5594 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3902 -1.9297 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5410 -1.1849 -0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5721 -2.9027 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0653 -0.2746 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0130 0.3108 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2515 -3.0654 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0609 -4.2618 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6579 -2.3355 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0657 -3.5601 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0226 2.2783 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5587 0.8606 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0268 -0.0445 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8299 2.6500 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3952 1.2574 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6865 -0.2625 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8541 1.2126 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4380 -0.3908 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9268 1.5751 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6128 2.6596 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4694 1.4313 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6714 -0.0763 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7937 4.4236 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0190 3.9943 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0488 3.2542 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2976 4.6823 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5671 3.9068 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8953 -1.2320 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1407 -0.9338 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7092 -0.2031 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1196 0.3456 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9232 -1.2280 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6310 0.3750 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3298 -1.3616 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5933 0.5743 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7705 -0.8300 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9699 -2.1033 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4073 -3.7583 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0346 -4.1654 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1702 -4.9888 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3717 -4.6825 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6304 -2.2950 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4012 -1.3401 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7838 -2.9829 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8651 -3.0099 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2374 -4.5678 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1497 -2.8941 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8301 -3.5987 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 65 1 0 0 0 0 + 4 22 2 0 0 0 0 + 5 26 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 54 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 29 62 1 0 0 0 0 + 29 63 1 0 0 0 0 + 29 64 1 0 0 0 0 + 30 66 1 0 0 0 0 + 30 67 1 0 0 0 0 + 30 68 1 0 0 0 0 +M END +> +54454 + +> +1 + +> +1 +34 +50 +28 +48 +46 +51 +49 +6 +41 +32 +25 +20 +35 +33 +23 +42 +27 +17 +37 +26 +11 +44 +52 +40 +43 +8 +45 +21 +3 +18 +10 +31 +22 +38 +39 +15 +30 +12 +5 +24 +47 +16 +36 +7 +29 +4 +19 +9 +14 +13 +2 + +> +23 +1 -0.43 +10 -0.14 +13 0.14 +14 -0.29 +16 -0.29 +17 -0.15 +19 0.28 +2 -0.43 +22 0.66 +23 0.28 +24 0.06 +25 0.06 +26 0.66 +3 -0.68 +4 -0.57 +40 0.15 +43 0.15 +44 0.15 +5 -0.57 +6 0.14 +65 0.4 +8 0.28 +9 0.14 + +> +9 + +> +9 +1 3 acceptor +1 3 donor +1 30 hydrophobe +1 4 acceptor +1 5 acceptor +3 24 28 29 hydrophobe +6 2 19 21 23 25 26 rings +6 6 7 9 10 16 17 rings +6 6 8 10 12 13 14 rings + +> +30 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000D4B600000001 + +> +66.3698 + +> +45.69 + +> +10483366 6 18266199347682884908 +11421498 54 18202007654554547273 +12107183 9 17840599102392033169 +12156800 1 13898295784244926502 +12422481 6 18125691579637490946 +12553582 1 18336830771406633487 +12596602 18 17703225243138591449 +12778500 126 17203059486300142040 +13140716 1 18120642785351241056 +13533116 47 18202560696999285923 +13583140 156 17417231196449995577 +1361 2 18410572928901220011 +14790565 3 18194965372789038636 +14863182 85 18409165549980837732 +15250474 111 18125432262666436215 +15297060 5 17985549094549847912 +15324884 4 17336712671795354202 +15664445 248 18334868220687649660 +17492 54 18116454659999073076 +1813 80 18261116223274904629 +19301679 30 18409170983494463737 +1979834 28 18411693318095775896 +20028762 73 18341046436626582950 +20645477 70 17969491779192947541 +20739085 24 18411983537768163391 +20775438 99 17471244558665872181 +20775530 9 18123751954846997926 +21197605 99 18047191040513310131 +21421861 104 18200608994528499233 +25222932 49 17604425318557744435 +255183 313 17981853593314677744 +338550 245 18196649811738586159 +3633792 109 18341039754406563455 +3737641 26 18270680866187072948 +394071 54 18409735054143874203 +460360 51 18335141939143249805 +563151 74 16913085254721407432 +6287921 2 18271811172556534743 + +> +588.04 +11.38 +5.22 +1.63 +18.1 +1.36 +0.4 +3.86 +3.19 +-4.96 +-2.34 +0.16 +-0.16 +-0.23 + +> +1216.523 + +> +332.3 + +> +2 +5 +10 + +$$$$ +54385 + -OEChem-09031415243D + + 60 63 0 1 0 0 0 0 0999 V2000 + -8.9699 -1.1313 -0.2581 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4240 -2.5264 0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2710 -2.4875 -1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7859 0.1364 0.1151 N 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5535 3.1558 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6345 -0.2082 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7168 -0.4048 0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9235 0.2617 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4374 -0.1703 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9288 -0.1845 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4467 -0.5684 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3107 0.1877 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3128 0.4767 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5701 0.5329 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8109 -0.1245 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8169 0.1839 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1809 0.0657 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0133 1.8000 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7624 -1.9083 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0409 0.0795 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5608 2.0066 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0090 -0.1338 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6682 0.6882 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8459 0.5912 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5521 -0.8381 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3363 0.2927 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9955 1.1149 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8294 0.9172 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1753 0.1813 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8816 -1.2481 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6932 -0.7384 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7464 -1.2948 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3417 -0.0703 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9918 0.3925 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3171 -1.2283 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9656 0.8747 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3691 -0.7449 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3440 -1.6563 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0300 -0.2908 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1520 1.2517 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9226 -0.3749 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9334 0.1113 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1451 1.5609 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8986 -1.2182 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2476 0.1852 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2400 0.7296 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9559 -0.8839 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0434 2.1423 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4289 2.2208 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6341 2.2367 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6467 -0.6201 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0676 0.8623 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4682 1.3123 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9749 -1.2605 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4631 -3.4980 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9859 0.1382 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3809 1.6000 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8630 1.2489 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8081 0.5790 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2866 -1.9623 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 31 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 55 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 21 3 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 42 1 0 0 0 0 + 13 43 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 48 1 0 0 0 0 + 18 49 1 0 0 0 0 + 18 50 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 25 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 27 2 0 0 0 0 + 23 52 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 30 2 0 0 0 0 + 25 54 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 56 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 57 1 0 0 0 0 + 28 58 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 59 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 60 1 0 0 0 0 +M END +> +54385 + +> +0.8 + +> +1 +25 +14 +27 +26 +23 +18 +29 +8 +12 +21 +24 +19 +10 +7 +16 +28 +20 +6 +11 +17 +4 +13 +15 +2 +9 +5 +22 +3 + +> +34 +1 -0.19 +11 0.27 +14 0.34 +17 -0.14 +19 0.66 +2 -0.65 +20 -0.14 +21 0.36 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +31 0.19 +4 -0.81 +5 -0.56 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.5 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.27 +60 0.15 +7 0.2 +9 0.27 + +> +6.4 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 acceptor +3 2 3 19 anion +6 17 22 23 26 27 28 rings +6 20 24 25 29 30 31 rings +6 4 7 8 9 10 11 rings +6 6 12 13 14 15 16 rings + +> +31 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000D47100000001 + +> +90.7267 + +> +45.728 + +> +10 15 18342734135061227362 +10162869 55 18262231231239747559 +10299344 5 15195570112650740817 +10319688 140 17631461068709135110 +10595046 47 18337954484937388401 +106641 1 18341893030008881428 +10674148 151 12247682669213423622 +11089746 13 16515405179141263205 +11135926 11 11815618527880315404 +11181472 205 17702673125198309033 +11315181 36 17967255308592080857 +11719270 70 17603583028563870986 +12166972 35 17489870444733717016 +12236239 1 18187081720125239067 +12516196 113 18113899355482872813 +13073987 5 18339643339092703968 +13533116 47 17846217705003969718 +13835254 42 18340207367653466600 +13914758 101 15502367916265585045 +14068700 675 16660363688514834501 +14117953 113 11314022461449229322 +14118638 360 18341051826341060480 +14170010 4 18409449202722290556 +14251764 18 16515402980165363556 +15142383 8 12612753519373619486 +15183329 4 16660078911087846261 +15419008 47 18201433683889578945 +15461852 350 17240769501064955467 +1577012 14 18336266734874011105 +15840311 113 17917430978013893952 +15849732 13 18413670231422969788 +18335252 98 18413672413693857459 +18365409 1 18128535049835536582 +18608769 82 18059854012687414055 +18681886 176 17968093174996200401 +20105231 36 16415485973150581159 +21130935 74 18113896009951457946 +21150785 3 18411981368667156583 +21267235 1 15339122342130461034 +21792961 116 17417816110913023990 +22224240 67 18187362160589909474 +23516275 137 16486154862723789303 +23522609 53 15194740041496200962 +23559900 14 18113616824709176233 +23569943 247 17608928682278801802 +24771293 8 17313107432113786332 +249057 3 18261673774464861023 +3178227 256 11239998937196035500 +32027 91 17390211638811290130 +335352 9 16153428371786344590 +34797466 226 17489871553309746492 +3545911 37 13254797932032878733 +3633792 109 17531241730619018973 +4325135 7 18408604781390800127 +4339292 15 16660935499977609763 +4340502 62 18343584053898356214 +5104073 3 18268149764507808496 +59682541 35 17703791461720308555 +59755656 520 14189569737447392845 +6004065 56 18187086182496383716 +9663363 56 18341891914630823729 + +> +608.99 +24.08 +1.8 +1.43 +12.67 +0.13 +-0.05 +-1.28 +0.83 +-0.12 +-0.09 +-0.62 +0.04 +0.51 + +> +1315.292 + +> +332.4 + +> +2 +5 +10 + +$$$$ +53232 + -OEChem-09031415243D + + 65 67 0 1 0 0 0 0 0999 V2000 + 2.0839 -0.8703 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6451 0.4837 0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1942 -2.3787 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6187 -2.4733 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1382 0.7137 2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5235 1.4649 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3206 1.3659 -0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9412 0.1007 1.0606 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0709 2.7668 -1.0756 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8861 0.6396 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7012 2.1800 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2403 0.2199 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4117 0.7942 1.0472 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9805 1.8653 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9932 0.4660 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1472 3.5272 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3939 3.2389 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8662 3.6388 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1826 -0.2777 -0.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1883 -0.2964 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2749 -0.4865 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4955 -1.0899 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4288 -2.1296 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9694 -0.1937 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5732 -3.0439 -0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8818 0.3313 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2470 -3.7395 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6650 -4.0670 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1332 -2.7504 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2163 2.0966 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6573 0.7695 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1524 -0.2380 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6825 2.6217 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5971 -0.3512 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2440 1.1785 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0376 0.9297 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5636 -0.6851 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1073 1.2528 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7861 2.4064 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3496 1.4393 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6116 -0.0790 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9943 4.3477 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2170 3.8248 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0533 4.6305 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3297 3.7875 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8451 3.2103 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8390 -1.2464 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4453 -1.1244 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6326 -0.6969 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1280 0.1080 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9060 -1.1465 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5548 0.4705 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3030 -1.2200 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4767 0.6844 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6812 -0.7428 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9094 -2.4412 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3970 -4.3934 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9250 -4.3774 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8840 -2.9314 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6036 -3.5712 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8574 -4.6955 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3855 -4.7245 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2127 -2.2535 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7263 -3.2805 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4569 -1.9971 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 59 1 0 0 0 0 + 4 23 2 0 0 0 0 + 5 26 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 54 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 56 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 28 62 1 0 0 0 0 + 29 63 1 0 0 0 0 + 29 64 1 0 0 0 0 + 29 65 1 0 0 0 0 +M END +> +53232 + +> +1 + +> +1 +9 +36 +26 +5 +11 +25 +6 +15 +30 +12 +23 +38 +34 +8 +28 +27 +16 +35 +2 +24 +37 +13 +29 +32 +31 +22 +39 +18 +4 +7 +17 +21 +14 +19 +10 +33 +3 +20 + +> +23 +1 -0.43 +11 -0.14 +13 0.14 +14 -0.29 +16 -0.29 +17 -0.15 +19 0.28 +2 -0.43 +22 0.28 +23 0.66 +24 0.06 +25 0.06 +26 0.66 +3 -0.68 +39 0.15 +4 -0.57 +42 0.15 +43 0.15 +5 -0.57 +59 0.4 +6 0.14 +8 0.28 +9 0.14 + +> +9 + +> +9 +1 28 hydrophobe +1 29 hydrophobe +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +6 2 19 21 22 24 26 rings +6 6 7 9 11 16 17 rings +6 6 8 11 12 13 14 rings + +> +29 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000CFF000000001 + +> +54.5912 + +> +45.689 + +> +1100329 8 18049151474203865748 +11421498 54 18201165424416046009 +11595378 159 17346601863784586209 +12107183 9 17840599093759848585 +12156800 1 13466794623409454878 +12236239 1 18271807986181651937 +12422481 6 18127412254994395049 +12553582 1 18335422348260734213 +12596602 18 17775001353551799889 +12633257 1 18114459062999710371 +12778500 126 17203059477799806768 +13140716 1 18192418895880481040 +13533116 47 18273492382524657939 +1361 2 18410853299934224491 +13690498 29 17903930950492932334 +14790565 3 18195528314310715940 +14840074 17 18410570716866137404 +14863182 85 18408886252594692206 +15081414 286 18407762521066026545 +15250474 111 18125713729037414015 +15324884 4 17264374693718271930 +15664445 248 18335434460654513604 +15927050 60 17544195343241742868 +1813 80 18261399888669014557 +18681886 176 18194394713785805712 +19301679 30 18336833005364556145 +1979834 28 18411974780266537056 +20028762 73 18341047527616925878 +20101258 96 17978238153393928407 +20645477 70 17969211399401196901 +20739085 24 18340770355696487271 +20775438 99 17399186960306544725 +20775530 9 18123468276552057678 +21033648 144 17825659225850965109 +21197605 99 18046629181460509035 +21421861 104 18128835061579151441 +25222932 49 17676764374645367563 +255183 313 18054475223953747898 +3060560 45 18336265751632344964 +338550 245 18196930182908727766 +3633792 109 18339913850204759935 +3737641 26 18270399382683880630 +460360 51 18262803961029185893 +6287921 2 18200879461219336503 + +> +567.46 +11.47 +4.97 +1.59 +16.57 +1.7 +0.47 +3.79 +3.69 +-5.21 +-2.51 +0.56 +-0.13 +-0.66 + +> +1172.375 + +> +320.6 + +> +2 +5 +10 + +$$$$ +53025 + -OEChem-09031415243D + + 53 56 0 1 0 0 0 0 0999 V2000 + -0.8739 1.1232 -2.2360 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4739 -1.4566 -0.3751 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6249 -1.0131 1.0311 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1657 0.7941 -0.1054 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9953 4.0983 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1596 2.4704 2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3308 2.4958 2.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6345 1.9727 1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3220 0.2089 2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3503 -4.1537 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3031 -0.4671 -1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1096 -3.4429 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3992 2.0539 0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4656 1.7264 -0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6064 -3.2053 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2265 -1.1615 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9454 -3.2454 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3191 -1.9924 -0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4725 -2.0733 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4588 2.7603 -0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8636 2.5089 -1.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3638 2.4523 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6011 1.4366 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2624 0.9352 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6863 0.9245 -2.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4880 1.4119 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6354 0.3096 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1208 1.2796 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3655 4.6180 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4139 0.2965 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1580 -0.9015 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1775 -1.9327 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0908 -1.8317 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3245 -1.3919 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7955 -3.1994 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8489 -4.4085 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3626 3.4151 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4312 1.2203 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9078 -0.0270 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1558 1.7209 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1745 0.4873 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2348 0.7676 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8099 5.6056 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4882 4.7263 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1062 3.9729 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1344 -0.0878 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6790 2.4376 3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2619 -4.2777 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5327 -5.2531 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1974 -4.5825 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3578 -1.8394 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4892 -2.8248 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1473 -5.0575 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 28 1 0 0 0 0 + 7 47 1 0 0 0 0 + 8 26 2 0 0 0 0 + 9 28 2 0 0 0 0 + 10 35 1 0 0 0 0 + 10 53 1 0 0 0 0 + 11 34 2 0 0 0 0 + 12 35 2 0 0 0 0 + 13 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 32 2 0 0 0 0 + 17 18 2 0 0 0 0 + 19 34 1 0 0 0 0 + 19 51 1 0 0 0 0 + 19 52 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 27 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 41 1 0 0 0 0 + 27 42 1 0 0 0 0 + 29 43 1 0 0 0 0 + 29 44 1 0 0 0 0 + 29 45 1 0 0 0 0 + 30 46 1 0 0 0 0 + 31 33 2 0 0 0 0 + 33 34 1 0 0 0 0 + 33 35 1 0 0 0 0 + 36 48 1 0 0 0 0 + 36 49 1 0 0 0 0 + 36 50 1 0 0 0 0 +M END +> +53025 + +> +1.2 + +> +1 +21 +16 +34 +18 +33 +31 +6 +38 +39 +37 +14 +24 +5 +19 +25 +32 +28 +3 +2 +13 +17 +4 +26 +22 +15 +36 +8 +9 +12 +20 +30 +29 +11 +27 +7 +35 +10 +23 + +> +40 +1 -0.45 +10 -0.65 +11 -0.57 +12 -0.57 +13 -0.39 +14 -0.65 +15 0.31 +16 -0.34 +17 -0.42 +19 -0.8 +2 -0.29 +20 0.54 +21 0.44 +22 0.58 +23 0.12 +24 -0.28 +25 0.37 +26 0.58 +27 0.37 +28 0.71 +29 0.28 +3 -0.29 +30 0.49 +31 0.11 +32 0.24 +33 0.06 +34 0.62 +35 0.71 +36 0.26 +38 0.37 +4 -0.29 +47 0.5 +5 -0.54 +51 0.37 +52 0.37 +53 0.5 +6 -0.57 +7 -0.65 +8 -0.57 +9 -0.57 + +> +11.2 + +> +18 +1 10 acceptor +1 11 acceptor +1 12 acceptor +1 14 donor +1 19 donor +1 33 anion +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 10 12 35 anion +3 15 16 32 cation +3 7 9 28 anion +4 13 20 21 22 rings +4 3 4 30 31 rings +5 15 16 17 18 32 rings +6 1 13 21 23 24 25 rings + +> +36 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000CF2100000001 + +> +90.5447 + +> +92.013 + +> +10533779 1 8646493981340524927 +11607047 191 16482764871012341697 +117089 54 18412267203305607750 +12988421 55 13038903300697250581 +131258 38 17769077283432324183 +13248334 5 18049723215423261285 +13690498 29 18040428872324569869 +13782708 43 18337385063322846583 +14068700 675 18343304790655301067 +14251764 30 18408598167125307727 +14340393 91 17894906326529426869 +15475509 35 18199180861814991857 +16120349 21 18413110555131328893 +16728300 4 18201998829087272063 +16994733 274 8358260324297145693 +19438510 23 8826328480034246881 +19841028 212 18410571820683294978 +20715895 44 9727639423057300206 +208703 8 18273213092910866994 +21344244 246 18189057654665152884 +21792938 324 10733393392499811476 +23522609 53 18054259586637322984 +23569914 2 7899233401273095603 +24180151 214 17405732731348677505 +255183 451 18260545675445742277 +2748736 6 9223226338837936454 +2838139 119 8285899278087535180 +406291 66 18272086132437571063 +439807 62 18409728469700877631 +4461854 278 17346598608178712990 +474113 269 17988350556168357767 +484985 159 18265608784994813845 +5028188 123 18200610107679702204 +5718773 13 18411134744909188163 +57527295 17 17386275485456325137 +58260988 647 18261674870150968065 +6057620 51 18333456431126049766 +6691757 9 17772763676071314489 +70251023 43 18261387910048287885 +7970288 3 18409725149406256078 +9831232 110 18189889989018882879 +9896288 288 17631462163708704985 + +> +674.44 +22.24 +5.7 +1.74 +1.22 +1.49 +-0.34 +35.32 +3.5 +-0.64 +0.17 +-0.7 +-1.28 +-1.31 + +> +1391.866 + +> +389 + +> +2 +5 +10 + +$$$$ +51039 + -OEChem-09031415243D + + 38 40 0 1 0 0 0 0 0999 V2000 + 4.3759 -2.8607 0.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4211 -1.2636 1.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3110 2.5640 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1507 2.0851 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3604 0.5101 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3871 0.0327 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2714 0.5146 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6351 1.4084 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0767 2.3920 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2515 0.3141 1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5689 1.5738 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8682 1.7394 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2440 -0.3919 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9540 -2.2411 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1419 -1.6662 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9169 1.6830 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0082 1.4114 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3725 0.0641 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5054 -0.0155 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8881 -1.0009 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5653 -0.3008 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3458 -2.3150 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0228 -1.6150 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4130 -2.6221 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6341 0.4445 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4597 2.3811 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5495 1.0672 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7232 -3.2486 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1915 -2.3136 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6100 1.5863 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7869 2.2823 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7028 3.3332 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0565 -0.7725 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0487 0.4568 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1360 0.8252 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8705 -3.0993 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8510 -1.8554 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7684 -3.6456 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 16 2 0 0 0 0 + 5 18 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 30 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 34 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 36 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 38 1 0 0 0 0 +M END +> +51039 + +> +0.8 + +> +1 +4 +5 +8 +6 +16 +14 +19 +12 +2 +15 +3 +9 +7 +11 +18 +17 +10 +13 + +> +32 +1 -0.14 +10 0.44 +11 0.28 +12 0.58 +13 0.12 +14 0.37 +16 0.57 +17 0.47 +18 0.71 +19 -0.14 +2 -0.45 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +27 0.37 +3 -0.57 +31 0.36 +32 0.36 +33 0.15 +34 0.15 +35 0.5 +36 0.15 +37 0.15 +38 0.15 +4 -0.57 +5 -0.65 +6 -0.57 +7 -0.39 +8 -0.65 +9 -0.99 + +> +5.6 + +> +11 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 donor +1 9 cation +1 9 donor +3 5 6 18 anion +4 7 10 11 12 rings +6 19 20 21 22 23 24 rings +6 2 7 10 13 14 15 rings + +> +24 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000C75F00000001 + +> +68.4575 + +> +56.135 + +> +10616163 171 18412542120082846431 +10928967 22 18130505361513295719 +11552529 35 14619365645520257325 +12553582 1 18341600564759648963 +12596599 1 18199477566776979620 +12633257 1 14979375323283067238 +13631057 29 18342172318847134496 +13726171 33 18059030426901646568 +14251751 93 18412827984262698925 +14251757 5 18339929311001088871 +14576447 43 18409449202416133904 +14617045 38 18411140234352198139 +14931854 50 18334008415073448743 +15196674 1 18337106770046678170 +15537594 2 18410863165695480699 +17349148 13 18114452435970648440 +17492 89 18410569591643293035 +17909252 39 18342459300220501626 +20291156 8 18340480149483572499 +21054139 6 18334857247219709462 +21634736 98 18411417353604193232 +221357 26 18410007780077601835 +221490 88 18408603681794640075 +22393880 68 18409729539100216116 +23379529 103 18271529676274390622 +235170 7 16588015814669830847 +23559900 14 18342162397927082737 +2838139 119 16371017308488022460 +2871803 45 18263634221008877943 +329604 57 18334576862500443658 +4280585 95 17762903165319627686 + +> +461.21 +11.22 +3.22 +1.28 +0.37 +0.5 +-0.12 +4.63 +-2.54 +0.85 +0.08 +-0.36 +0.05 +-1.12 + +> +968.489 + +> +261.9 + +> +2 +5 +10 + +$$$$ +47965 + -OEChem-09031415243D + + 42 44 0 1 0 0 0 0 0999 V2000 + -0.5321 1.1632 1.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7683 -2.4477 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7073 -2.4266 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2298 0.3717 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6541 -0.1335 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9997 3.2775 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5411 -0.4261 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2715 -1.5940 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6008 -2.9091 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5036 -0.3284 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9460 -1.6455 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2521 -1.6782 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4240 0.5685 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9641 2.2745 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2236 1.8333 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5182 -1.9963 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1958 2.9723 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5729 0.2249 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6346 -1.8269 -0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2694 -0.4565 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2483 0.3896 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8554 -0.0832 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8332 1.6515 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4402 1.1788 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4290 2.0462 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8911 -0.4240 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9190 -2.4642 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2250 -1.2335 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6450 3.2567 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1862 2.3705 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1288 2.6641 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7458 3.7522 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4584 3.4096 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 -1.9617 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3271 -2.8574 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1395 -3.8082 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9701 0.1523 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7867 0.0939 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8785 -0.7463 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8211 2.3229 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9022 1.4738 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3629 3.3829 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 16 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 25 1 0 0 0 0 + 6 42 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 39 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 40 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 41 1 0 0 0 0 +M END +> +47965 + +> +0.8 + +> +1 +7 +14 +5 +17 +20 +4 +2 +16 +22 +23 +13 +12 +18 +9 +11 +3 +19 +21 +10 +15 +8 +6 + +> +34 +1 -0.45 +10 0.44 +11 0.28 +12 0.58 +13 0.12 +14 0.37 +15 -0.28 +16 0.57 +17 0.14 +18 0.71 +19 0.47 +2 -0.57 +20 -0.14 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.08 +28 0.37 +3 -0.57 +35 0.36 +36 0.36 +37 0.5 +38 0.15 +39 0.15 +4 -0.65 +40 0.15 +41 0.15 +42 0.45 +5 -0.57 +6 -0.53 +7 -0.39 +8 -0.65 +9 -0.99 + +> +5.6 + +> +12 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +1 8 donor +1 9 cation +1 9 donor +3 4 5 18 anion +4 7 10 11 12 rings +6 1 7 10 13 14 15 rings +6 20 21 22 23 24 25 rings + +> +25 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000BB5D00000001 + +> +69.9323 + +> +61.211 + +> +10498660 4 18270126837097126672 +10670039 82 18336281076033706292 +10673678 19 18046048373665684509 +10928967 22 11383845852392354260 +11370993 70 18336830900456164184 +12166972 35 18269833112974246418 +12173636 292 18341892961738161663 +12633257 1 14779545742408128260 +12788726 201 17489314031910209929 +13224815 77 18338808891635390234 +13583140 156 16950288390404169337 +13617811 41 18337659906802311389 +13965767 371 17894345575762387684 +14251764 38 18410012126494535784 +14468879 13 18261404376672456152 +14790565 3 18199196079612245513 +14848178 96 18333735701998339452 +14931854 50 18343305872455017852 +15840311 113 18266469698800572565 +17959699 21 18411136900913984739 +17980427 23 18124856990066584202 +18681886 176 18199181790024228618 +19319366 153 18335410271335729891 +20715895 44 18188195503750375093 +21033648 29 16588590786394352423 +21095088 737 18342463650974548601 +21864079 5 18267872674766527345 +22393880 68 18271538558635413324 +22749437 52 18409174302971374768 +22907989 373 17846782923005753559 +23559900 14 17987232223187028386 +312425 83 17846228708693825788 +345986 75 16667110060346707786 +469060 322 17974034995550638643 +474 4 18040722467498464242 +56633871 153 8574719000846151633 +5895379 119 17914622648826528706 +6034566 193 17388846319920101052 +6328613 192 18042134305755222436 +633830 44 18265053527232659731 +67856867 119 18411130321388474058 +6786 2 13177177805644000875 +7970288 3 10014770253459699324 +8509985 295 12973606633744010511 +9981440 41 18192151710439553130 + +> +474.05 +11.37 +3.44 +1.39 +0.59 +0.4 +0.26 +6.1 +3.11 +-1.71 +-0.29 +0.06 +0.08 +-0.98 + +> +1004.775 + +> +266.5 + +> +2 +5 +10 + +$$$$ +47811 + -OEChem-09031415243D + + 48 51 0 1 0 0 0 0 0999 V2000 + 3.3967 3.4459 -0.4365 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5653 -1.4515 -0.2280 N 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4146 -0.9214 0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0294 0.4787 -0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2032 -0.9765 0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0564 1.4382 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4502 0.8773 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5938 -0.5387 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9181 -1.9920 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4404 0.9684 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2725 -1.4102 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4317 -0.0111 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8376 -2.8074 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5290 1.7992 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7631 0.2897 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8776 2.2981 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5192 -1.9590 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2001 -3.2848 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2043 1.6093 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2292 2.6069 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4976 -4.6991 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7702 4.2402 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0584 0.4083 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1297 -0.8941 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9168 2.4036 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9319 1.6082 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5795 0.8142 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6012 -0.8413 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5624 -0.5134 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8534 -2.9195 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7998 -2.2385 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7863 -2.8563 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1058 -3.5174 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5226 1.3949 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4288 1.8842 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1787 3.1195 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8591 -2.9843 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2415 -3.2528 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0295 -2.6859 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4065 -1.0357 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2457 1.8576 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5313 3.6510 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5067 -4.7543 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7478 -5.4039 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4774 -5.0242 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5970 4.2286 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8498 5.2802 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7104 3.7314 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 40 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 20 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 +M END +> +47811 + +> +0.8 + +> +1 +4 +5 +2 +3 + +> +22 +1 -0.46 +10 -0.14 +11 -0.18 +13 0.27 +14 0.23 +15 -0.15 +16 -0.15 +17 -0.3 +19 -0.15 +2 -0.81 +20 -0.15 +22 0.23 +3 0.03 +36 0.15 +37 0.15 +4 0.14 +40 0.27 +41 0.15 +42 0.15 +5 0.27 +8 0.27 +9 0.18 + +> +5 + +> +9 +1 2 cation +1 21 hydrophobe +1 22 hydrophobe +1 3 cation +1 3 donor +5 3 11 12 15 17 rings +6 10 12 15 16 19 20 rings +6 2 4 5 6 7 8 rings +6 4 5 9 10 11 12 rings + +> +22 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000BAC300000001 + +> +51.4345 + +> +45.907 + +> +10050765 1 18410856530466464597 +10074138 170 17404557353781555712 +10411042 1 17978228258005971710 +10616163 171 18410858797560460903 +10670039 82 18118132587505211692 +10967382 1 18410575115160418701 +1100329 8 18050853208617396961 +12173636 292 18122904493517536124 +12390115 104 18126303049446662032 +12403259 226 18118965789226135213 +12633257 1 18054517898305695187 +12788726 201 16745661885427195404 +12839892 36 18266160902919038376 +13140716 1 18266751194882146651 +138480 1 18266458703145620374 +13911987 19 17831563637334979605 +14223421 5 18409449185035889181 +14466204 15 17330557540687925681 +14790565 3 18121786298544989548 +14844126 61 17326606407409516912 +14955137 171 17690024248668507339 +15042514 8 17399517218101784514 +15196674 1 18338799021637182397 +15442244 35 18266741277254365043 +15536298 74 18340769247589662903 +15927050 60 18124315171932592294 +16087824 20 17401771817570333408 +16945 1 18339637957825742583 +17492 89 18409730638797057811 +17804303 29 18121505648312269495 +1813 80 17096941161318200334 +19591789 44 17690000458549086417 +20028762 73 17335069339286954231 +20286276 3 18410580552573541987 +20510252 161 18198349648288801257 +20600515 1 17696475079241264564 +20671657 1 18337961073464887996 +20739085 24 18113897195700060884 +21033648 29 17270006460072253483 +21065198 57 18339079276906257177 +21267235 1 18121508951448308947 +21501502 16 18412543176591891271 +221490 88 18336554819462615746 +23366157 5 18187649081089435022 +23559900 14 18339355245486935594 +23566358 27 18410014316701049174 +283562 15 18053383489789090241 +3004659 81 17683537139103982694 +3091708 16 9256585522120246634 +335352 9 17977947882835580311 +34934 24 18339920549778871383 +350125 39 18338241470283332077 +43471831 8 18337672039366744342 +5104073 3 18335423495191329601 +5486654 2 17977951515993388308 +6442390 28 18194966477180806196 +6700243 42 16250301123879700284 +7097593 13 18264483997004218994 +7364860 26 18411982429946403150 +7808743 9 17690557911720862032 +9709674 26 18408888408431242003 +9981440 41 18192148420029958360 + +> +446.64 +8.79 +5.59 +0.68 +0.66 +2.1 +-0.01 +-4.12 +0.91 +-9.15 +0.29 +-0.12 +-0.07 +0.01 + +> +944.76 + +> +254 + +> +2 +5 +10 + +$$$$ +47641 + -OEChem-09031415243D + + 43 45 0 1 0 0 0 0 0999 V2000 + 0.5435 2.0246 -0.9387 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7230 1.3526 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1042 0.7957 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4328 -0.5076 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7570 -0.9747 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8321 2.5019 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0672 1.6263 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4853 3.1358 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4764 -1.3573 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7135 -0.1249 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3694 1.1670 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0858 -2.2777 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8198 1.3806 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8207 -2.6491 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1229 -3.1086 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7759 1.3487 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7756 0.2795 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5362 -0.9651 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9373 0.5376 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4830 -1.9777 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8843 -0.4750 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6572 -1.7328 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0024 0.5547 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5302 2.0589 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9683 2.9396 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0458 3.2967 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8207 2.6304 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4435 3.8331 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2569 3.7130 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5131 2.7917 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4501 -1.0536 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7372 -0.4632 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1179 1.8126 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0974 -2.6576 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7351 0.5985 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0729 -3.2953 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3905 -4.1140 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8454 2.1695 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6272 -1.2072 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1293 1.5124 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3043 -2.9588 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7985 -0.2844 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3938 -2.5217 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 13 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 35 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 40 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 +M END +> +47641 + +> +0.8 + +> +1 +24 +25 +11 +27 +43 +13 +5 +8 +53 +6 +15 +37 +9 +7 +40 +10 +42 +3 +50 +20 +12 +21 +54 +30 +46 +2 +55 +14 +19 +4 +35 +33 +39 +16 +28 +22 +49 +44 +29 +51 +45 +17 +52 +32 +48 +41 +34 +23 +18 +36 +26 +47 +31 +38 + +> +34 +1 -0.81 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.29 +14 -0.15 +15 -0.15 +16 -0.18 +17 0.03 +18 -0.15 +19 -0.15 +2 0.41 +20 -0.15 +21 -0.15 +22 -0.15 +27 0.15 +3 -0.14 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +6 0.41 +7 -0.15 +8 0.27 +9 -0.15 + +> +5 + +> +4 +1 1 cation +6 17 18 19 20 21 22 rings +6 3 4 5 7 10 11 rings +6 4 5 9 12 14 15 rings + +> +22 + +> +0 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000BA1900000001 + +> +72.5535 + +> +20.324 + +> +10076449 9 18201166460658230534 +108634 29 18041285438705488410 +11370993 144 18129381501831423609 +11552529 35 17703495710161555967 +12035758 1 18128794440580235418 +12107183 9 17698739003884705947 +12363563 72 17603588530137395289 +12422481 6 18127101166450417498 +12596602 18 16845574266029290083 +12623949 98 18130797719736440734 +12633257 1 18114460184065315131 +12778500 126 17489319542321244961 +12892183 10 18060136527030314585 +13402501 40 18409449163324137179 +13464513 79 18334294279717212480 +13533116 47 18268433602639671547 +13544653 18 18341888572059941485 +13583140 156 17775272877269101233 +13911882 115 18411704292000909210 +14341114 176 18272094876879670059 +14341114 328 16988563528486274819 +1454969 45 18263361546436442612 +14790565 3 17978230787942325252 +14863182 85 18336833086599539668 +15250474 111 18126002904779502111 +15352361 1 18408605838337844247 +16126227 98 17910665798916910344 +16992610 120 18049450542074295396 +16994733 274 13756919682072720442 +1768 124 18269838765415243787 +1813 80 17748550333660951109 +19141452 34 18411420566957187857 +193927 3 17894919546575666385 +1979834 28 18341614849319501259 +20403669 9 18186519908459607163 +20739085 24 18409726296584510956 +20775530 9 18338797788918408015 +21197605 99 18195247951767503867 +21673915 165 18341890822664879067 +221490 88 18125435320487523550 +23559900 14 18411130338742461889 +25222932 49 17531800402205155411 +3117164 225 18199479762049334353 +316301 35 18263359192646820770 +3421961 26 18411984641448086305 +3633792 109 18341885248789034285 +3737641 26 18271808969465061518 +5104073 3 18270672048714284024 +9709674 26 18261960738568090059 + +> +447.77 +12.55 +3.5 +1.14 +14.27 +0.36 +0.01 +6.17 +4.69 +-2.3 +-1.41 +-0.24 +-0.41 +1.13 + +> +968.161 + +> +245.9 + +> +2 +5 +10 + +$$$$ +44187 + -OEChem-09031415243D + + 71 75 0 1 0 0 0 0 0999 V2000 + 2.0542 0.5637 -1.4913 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4155 0.3910 0.5167 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4319 -3.5585 0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0385 -0.6201 -1.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4530 -3.9928 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1039 -2.5278 1.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7100 -1.4233 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9452 1.1412 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5284 1.2338 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5843 5.9124 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5334 -1.9396 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3166 -0.9096 -0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6033 0.3728 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7032 -0.5998 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4916 -0.9634 0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9729 1.0989 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9354 0.0100 -0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2551 1.0058 0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2259 0.3386 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7630 -1.2034 -1.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5085 -1.7921 -1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5113 -2.6645 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8695 -1.7825 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5347 -0.7217 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8452 0.4261 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5357 -0.3956 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0282 -0.5194 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1690 0.5281 0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5488 -2.7805 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7461 1.9650 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2877 -0.6151 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4758 -1.5191 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6551 -2.0656 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0029 2.6067 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0990 2.6499 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4168 0.2975 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9266 0.2308 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1767 0.4896 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9270 -1.1829 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6126 3.9332 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7088 3.9765 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9656 4.6181 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3402 -1.7862 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6227 1.7740 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9222 -1.5638 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1057 -2.4030 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0226 -0.6424 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0027 0.3124 -2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2801 1.3853 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3949 0.0205 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5475 -1.4842 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8584 0.1915 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1152 0.9722 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8534 -2.3465 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8130 -0.9532 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3302 -2.6108 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2317 -2.7447 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8946 -4.6913 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5094 2.0934 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8916 2.1634 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4346 -0.2191 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2355 -1.8196 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8192 4.4220 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2047 4.5047 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4249 -1.9271 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8648 -2.7604 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.0532 -1.1390 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1194 1.0617 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5297 2.1455 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9648 2.6124 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8402 6.1955 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 22 2 0 0 0 0 + 4 26 2 0 0 0 0 + 5 29 1 0 0 0 0 + 5 58 1 0 0 0 0 + 6 29 2 0 0 0 0 + 7 31 2 0 0 0 0 + 8 36 2 0 0 0 0 + 9 37 2 0 0 0 0 + 10 42 1 0 0 0 0 + 10 71 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 47 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 53 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 2 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 46 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 29 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 27 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 50 1 0 0 0 0 + 27 51 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 52 1 0 0 0 0 + 30 34 2 0 0 0 0 + 30 35 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 54 1 0 0 0 0 + 32 55 1 0 0 0 0 + 33 56 1 0 0 0 0 + 33 57 1 0 0 0 0 + 34 40 1 0 0 0 0 + 34 59 1 0 0 0 0 + 35 41 2 0 0 0 0 + 35 60 1 0 0 0 0 + 36 37 1 0 0 0 0 + 39 43 1 0 0 0 0 + 39 61 1 0 0 0 0 + 39 62 1 0 0 0 0 + 40 42 2 0 0 0 0 + 40 63 1 0 0 0 0 + 41 42 1 0 0 0 0 + 41 64 1 0 0 0 0 + 43 65 1 0 0 0 0 + 43 66 1 0 0 0 0 + 43 67 1 0 0 0 0 + 44 68 1 0 0 0 0 + 44 69 1 0 0 0 0 + 44 70 1 0 0 0 0 +M END +> +44187 + +> +1.2 + +> +1 +30 +38 +12 +11 +36 +40 +29 +16 +22 +20 +31 +37 +5 +41 +24 +43 +17 +42 +39 +9 +25 +23 +44 +3 +15 +4 +32 +35 +13 +28 +6 +7 +34 +8 +14 +19 +33 +2 +21 +26 +18 +10 +27 + +> +50 +1 -0.45 +10 -0.53 +11 -0.39 +12 -0.65 +13 -0.73 +14 -0.42 +15 -0.66 +16 0.31 +17 -0.34 +18 -0.42 +2 -0.29 +20 0.44 +21 0.28 +22 0.58 +23 0.12 +24 -0.28 +25 0.37 +26 0.57 +27 0.37 +28 0.5 +29 0.71 +3 -0.57 +30 -0.14 +31 0.69 +32 0.3 +33 0.3 +34 -0.15 +35 -0.15 +36 0.63 +37 0.63 +38 0.24 +39 0.3 +4 -0.57 +40 -0.15 +41 -0.15 +42 0.08 +44 0.26 +47 0.37 +5 -0.65 +53 0.37 +58 0.5 +59 0.15 +6 -0.57 +60 0.15 +63 0.15 +64 0.15 +7 -0.57 +71 0.45 +8 -0.57 +9 -0.57 + +> +13.4 + +> +17 +1 10 donor +1 12 donor +1 13 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 16 17 38 cation +3 5 6 29 anion +4 11 20 21 22 rings +5 16 17 18 19 38 rings +6 1 11 20 23 24 25 rings +6 14 15 32 33 36 37 rings +6 30 34 35 40 41 42 rings + +> +44 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0000AC9B00000001 + +> +102.2535 + +> +86.602 + +> +10 15 18410291407091241186 +10674148 151 11746934312904255262 +10930396 42 18408877460248127968 +11135609 201 18202559584597643954 +11411753 29 17701833077082302158 +12202916 173 18335145305917633179 +12741549 16 17894629275437778357 +13560911 43 18333450946089146812 +13811026 1 18334017211013067460 +14068700 675 18115595842290679415 +14068700 686 18126852594817137175 +14118638 360 18335425604705631574 +14394314 77 18410580570185992939 +15320295 40 17603587439083397910 +15347590 135 18333447643142674082 +17686467 74 18413390930084819569 +18603816 31 13118285919072641320 +23559900 14 17969512670963063511 +24771293 8 18201729435874559857 +4874694 18 18113338626534757995 +6004065 56 18410017659040342323 + +> +821.41 +32.03 +4.84 +1.6 +1.77 +5.83 +0.22 +-8.78 +9.76 +-0.09 +0.02 +1.43 +0.18 +2.46 + +> +1732.479 + +> +462.4 + +> +2 +5 +10 + +$$$$ +44093 + -OEChem-09031415243D + + 29 29 0 1 0 0 0 0 0999 V2000 + -3.5125 0.2892 1.7967 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9991 1.5602 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8324 1.9486 0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0858 0.7789 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2193 -0.4047 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4263 0.1139 0.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2349 -1.1252 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8157 -2.1470 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3450 -1.8319 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9306 0.3558 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1401 -0.3862 -0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1306 0.9563 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4278 0.2636 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0798 -0.3717 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1545 0.7257 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9338 -1.4843 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3163 -0.9591 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3832 -1.9843 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9799 -3.1798 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0233 -2.0789 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2771 -2.3764 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1356 -1.4257 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5199 1.2963 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2986 -0.2878 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1442 -0.7792 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9028 -0.9580 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1664 0.6504 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3024 2.5110 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4669 -1.0396 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 29 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 +M END +> +44093 + +> +0.6 + +> +1 +33 +30 +5 +21 +32 +17 +24 +18 +10 +29 +23 +12 +15 +31 +26 +19 +6 +11 +22 +27 +13 +8 +3 +25 +28 +4 +20 +14 +9 +16 +2 +7 + +> +13 +1 -0.41 +10 0.57 +11 0.06 +12 0.66 +13 0.23 +2 -0.57 +28 0.5 +29 0.18 +3 -0.65 +4 -0.57 +5 -0.66 +6 0.36 +9 0.3 + +> +5 + +> +6 +1 14 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +3 3 4 12 anion +5 5 6 7 8 9 rings + +> +14 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000AC3D00000001 + +> +29.9779 + +> +30.502 + +> +107287 299 18113914774346633731 +12326174 3 17895462627688525602 +12423570 1 14817047507024972134 +12696612 119 18267583503002804098 +12932764 1 18202279195609160801 +13296908 3 17312830355468000587 +14817 1 17544216216386714582 +15219456 202 17676488337086060179 +15775835 57 18201997746090894209 +16945 1 18337938000990452426 +17357990 137 17632022952913612243 +18186145 218 18342744065099696228 +18380122 1 17313387859160271191 +19422 9 17989209243972748559 +20511035 2 17480580447646673033 +20559304 39 18342176605240391848 +20645477 70 18261947462850818007 +20653091 64 17896043144068509674 +20715346 28 17385714781870370095 +21041028 32 18123759655781050784 +21061003 4 17972038041816714523 +21524375 3 17752766003012564468 +21730867 7 17749115486536741483 +23402539 116 18059006306723917076 +23526113 38 13542203674532688021 +23552423 10 18339630136442591151 +23557571 272 16298385764758236933 +2748010 2 18042393656073366644 +276578 36 18340217361476991714 +53748568 43 18131349739076662343 +6049 1 17458627753168493775 +7364860 26 18341892961721960370 +77492 1 17917423220748393723 +81228 2 17251745058378063170 +88987 49 16415468346873549967 + +> +269.37 +5.22 +1.79 +1.5 +2.94 +0.2 +-0.25 +-0.93 +1.24 +-1.65 +0.06 +1.03 +0.06 +-0.69 + +> +531.529 + +> +163.7 + +> +2 +5 +10 + +$$$$ +43708 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + 2.0077 0.4809 -1.4868 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7171 0.0541 -0.7280 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5279 -3.7037 -1.5555 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9557 3.0070 2.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2789 4.0361 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3504 2.1151 2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9903 1.2501 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2707 2.3393 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9303 0.9303 0.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3149 -0.7118 -0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5146 -2.9318 1.9924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1322 -2.5141 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8556 1.1424 -2.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4665 -0.3293 -1.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1797 0.8055 -2.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0355 -4.2935 -0.8385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2861 2.1079 -0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3119 2.1734 0.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1104 2.6308 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0632 2.2352 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5423 1.6249 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3476 0.9209 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0041 1.5410 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9637 2.7568 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2390 0.5693 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6258 -0.7711 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3632 -1.9114 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3864 0.1942 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2531 -1.9255 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5624 -1.6777 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2561 -2.4018 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1044 -3.4813 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8489 -2.7119 3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1926 -3.5502 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3710 2.9330 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0489 2.9770 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1129 -0.0183 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4567 1.5583 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3866 0.2837 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5467 2.4198 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1215 1.5329 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6913 -0.7265 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0912 -0.9299 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8814 4.4246 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9758 -2.6278 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2592 -2.3475 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8628 -0.9408 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5657 -1.2391 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2654 -2.0793 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8719 -3.6627 3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1326 -2.0467 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8491 -2.2744 3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0273 -3.9790 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1078 -4.4004 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3804 -2.8527 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0553 -5.0293 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1749 -4.1953 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 31 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 24 1 0 0 0 0 + 5 44 1 0 0 0 0 + 6 24 2 0 0 0 0 + 7 25 2 0 0 0 0 + 8 17 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 32 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 28 2 0 0 0 0 + 14 15 2 0 0 0 0 + 16 32 1 0 0 0 0 + 16 56 1 0 0 0 0 + 16 57 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 37 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 27 31 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 45 1 0 0 0 0 + 29 46 1 0 0 0 0 + 30 47 1 0 0 0 0 + 30 48 1 0 0 0 0 + 31 49 1 0 0 0 0 + 33 50 1 0 0 0 0 + 33 51 1 0 0 0 0 + 33 52 1 0 0 0 0 + 34 53 1 0 0 0 0 + 34 54 1 0 0 0 0 + 34 55 1 0 0 0 0 +M END +> +43708 + +> +1.2 + +> +2 +47 +42 +128 +57 +101 +129 +151 +27 +56 +6 +110 +113 +83 +169 +90 +87 +171 +61 +183 +106 +54 +20 +105 +49 +132 +156 +143 +76 +118 +114 +145 +126 +131 +53 +153 +107 +141 +3 +137 +24 +67 +149 +7 +150 +182 +33 +92 +163 +123 +59 +63 +97 +31 +5 +44 +161 +122 +108 +99 +178 +154 +142 +81 +181 +103 +80 +170 +37 +82 +84 +96 +138 +30 +119 +124 +159 +18 +39 +158 +127 +167 +14 +104 +160 +175 +23 +9 +40 +135 +1 +112 +93 +95 +86 +28 +146 +34 +13 +152 +50 +147 +176 +130 +94 +121 +75 +148 +125 +134 +21 +16 +144 +46 +187 +98 +71 +164 +25 +78 +120 +64 +26 +29 +22 +36 +196 +117 +62 +162 +139 +52 +100 +133 +172 +74 +41 +155 +38 +69 +32 +51 +140 +116 +65 +157 +55 +58 +70 +35 +11 +60 +72 +89 +190 +10 +66 +4 +166 +115 +165 +8 +174 +77 +136 +102 +88 +173 +68 +73 +168 +180 +193 +43 +191 +188 +12 +177 +192 +15 +109 +79 +195 +111 +179 +91 +184 +45 +19 +85 +17 +186 +48 +185 +189 +194 + +> +38 +1 -0.45 +10 0.31 +11 -0.81 +12 -0.57 +13 -0.34 +14 -0.42 +16 -0.88 +17 0.44 +18 0.28 +19 0.58 +2 -0.29 +20 0.12 +21 -0.28 +22 0.37 +23 0.37 +24 0.71 +25 0.57 +26 0.24 +27 0.05 +28 0.24 +29 0.26 +3 -0.08 +30 0.27 +31 -0.11 +32 0.46 +33 0.27 +34 0.27 +39 0.37 +4 -0.57 +44 0.5 +49 0.15 +5 -0.65 +56 0.4 +57 0.4 +6 -0.57 +7 -0.57 +8 -0.39 +9 -0.65 + +> +11.6 + +> +14 +1 11 cation +1 16 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 donor +3 10 13 28 cation +3 12 16 32 cation +3 5 6 24 anion +4 8 17 18 19 rings +5 10 13 14 15 28 rings +5 3 12 27 31 32 rings +6 1 8 17 20 21 22 rings + +> +34 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000AABC00000002 + +> +72.5649 + +> +71.361 + +> +10049733 57 18408892845275455243 +10864689 126 18116989992443349455 +117089 54 18056482747424280782 +11796584 16 17895181208414592109 +12422481 6 16845302596262650693 +12758862 65 18197471027462068890 +13383661 66 18187659027843745171 +13533116 47 18201988924808557460 +1361 87 18333735693445678723 +13782708 43 18261108608134196135 +13947930 73 18335695066126864614 +14211702 104 18113339738603531559 +14739800 52 12319473060250304309 +15510800 12 18408885110271009218 +17852330 28 17049675234783009222 +20587220 46 17102590753047268475 +23559900 14 18261099795030597477 +25122255 55 18113619001835309607 +25269216 80 16371021731750792867 +2835820 90 18259992578020755371 +3886686 26 17195734359858884380 +437795 96 18335420222490293459 +4435113 14 18260834812427765643 +6201320 77 18337126617739406387 +86090 222 18334569132007756114 + +> +642.95 +17.74 +5.53 +2.48 +7.41 +3.13 +0.9 +18.33 +-0.03 +-2.72 +2.03 +3.95 +0.45 +6.15 + +> +1321.019 + +> +374.5 + +> +2 +5 +10 + +$$$$ +43232 + -OEChem-09031415243D + + 54 56 0 1 0 0 0 0 0999 V2000 + 0.3692 -1.3180 -0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3435 -2.1994 1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1119 -1.9999 1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7913 0.4774 -0.0335 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.2038 -0.5099 -1.1108 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6144 -0.5904 1.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3060 -1.3443 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0738 -1.1516 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9424 -1.3322 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1265 -1.0356 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7575 1.6597 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9211 -1.7189 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4575 1.1980 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8778 2.4176 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2194 2.5327 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4220 -1.6246 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7168 -1.1336 -0.6989 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8819 -2.0619 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9926 0.3158 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6818 1.1123 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5456 0.7938 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9348 2.4420 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7985 2.1235 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4932 2.9475 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6037 -0.0295 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5911 0.0133 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2536 -2.4018 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3045 -0.9786 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8108 -0.4775 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1421 -2.1080 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2817 -2.2623 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4242 -0.7989 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4133 -0.2408 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9520 -1.8018 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7359 1.2542 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9332 -2.8105 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6106 1.9502 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0369 1.6529 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7039 0.5710 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8166 2.9880 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1152 3.1924 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9462 1.8321 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0059 3.2429 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3703 3.1601 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9658 1.9899 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5783 -1.2099 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8022 -1.7629 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6503 -3.0996 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0300 0.7254 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0247 0.1812 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8530 -2.5990 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4762 3.0834 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4594 2.5162 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6912 3.9825 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 51 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 50 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 52 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 54 1 0 0 0 0 +M CHG 1 4 1 +M END +> +43232 + +> +0.8 + +> +1 +36 +24 +34 +31 +37 +30 +45 +25 +17 +23 +22 +32 +27 +15 +43 +10 +7 +21 +40 +33 +5 +16 +46 +38 +41 +2 +14 +19 +11 +35 +6 +44 +13 +18 +9 +39 +12 +8 +4 +26 +20 +3 +42 +28 +29 + +> +24 +1 -0.43 +11 0.5 +12 0.28 +13 0.5 +16 0.66 +17 0.2 +18 0.28 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.68 +4 -1.01 +49 0.15 +5 0.5 +50 0.15 +51 0.4 +52 0.15 +53 0.15 +54 0.15 +6 0.5 + +> +7.2 + +> +7 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +3 11 14 15 hydrophobe +6 19 20 21 22 23 24 rings +8 4 5 6 7 8 9 10 12 rings + +> +24 + +> +2 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000A8E000000001 + +> +137.5312 + +> +35.524 + +> +10366900 7 18266464397734158952 +10498660 4 18196930200167497004 +10670039 82 18262249931617480068 +10764073 3 10374201859110265613 +11405975 8 18336828589446890817 +11615756 256 18409455786163506052 +12173636 292 18342171211041569359 +12403259 118 18341044121365150571 +12403260 363 18412535501090194583 +12403814 3 18202003248703895867 +12422481 6 18193246699709268616 +12507557 5 18342452591291232650 +12633257 1 18191589644452640329 +13140716 1 18338518534397474465 +13224815 77 18334856142727286293 +13583140 156 17970638385474260419 +14251764 38 18411417280716772105 +14466204 15 18120364372623006394 +14787075 74 17973163113090293963 +14840074 17 18127983099466705415 +14848178 96 18335136471032644853 +14866123 147 15887431920482869002 +15163728 17 17535496991074620452 +15238133 3 18045507404790023534 +15295992 7 18187937126933553307 +17492 89 18341894086619114855 +17868525 174 18117268152142156986 +18335252 114 17763170351071578541 +19078846 21 18264202509538433882 +19930381 70 17982444099282761305 +20681677 76 18409164402939557391 +20691752 17 17531247231691520316 +20715895 44 17982728572194351041 +21033648 29 17241603919138221069 +21475661 188 17898847951102974837 +21503847 285 18334860468112898174 +21709351 56 18340767040055821830 +21864079 5 18343021107527420876 +221357 26 18059867211053037436 +22393880 68 18202006572792169132 +22749437 52 18410287042729358700 +23227448 37 18127975410926612847 +23557571 272 17533228693531986667 +23559900 14 18264765476318380818 +312423 11 18411141324582814371 +350125 39 18411423894765382614 +469060 322 17616819167965445371 +474 4 18186800330868565524 +5048184 11 18412547634351869284 +5104073 3 18335143076707644561 +5252454 2 18200321055499654536 +5281201 14 18341901770467951526 +5895379 119 17702672029928712520 +633830 44 18261108556431337503 +7097593 13 17974562507582005931 +7808743 9 17831868215479416620 +84936 182 18341330089241396378 +9981440 41 18051118487683729186 + +> +471.32 +9.69 +3.35 +1.4 +0.45 +1.45 +0.04 +2.75 +-0.32 +1.5 +0.24 +-0.34 +0.1 +-0.22 + +> +980.218 + +> +267.5 + +> +2 +5 +10 + +$$$$ +43231 + -OEChem-09031415243D + + 28 28 0 0 0 0 0 0 0999 V2000 + -2.8306 0.7195 -2.0755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7313 1.4936 0.4055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4326 1.3035 2.2159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3952 -2.0839 0.0918 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6573 -0.1744 0.0831 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7144 -3.1002 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7004 -1.5951 0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8951 -1.5715 -0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3812 0.8715 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3393 2.5225 -0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4903 -2.6069 -1.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8694 0.0455 1.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3200 -0.7087 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9419 0.1402 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8031 0.5769 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0525 -0.9270 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4588 1.4258 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0863 1.6442 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2288 0.8494 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0350 1.1747 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4299 -1.9278 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2861 2.6494 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3308 2.4231 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 3.4454 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0201 -3.4862 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3747 -2.4538 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0500 -0.7889 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3800 0.8809 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 2 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 2 0 0 0 0 + 5 12 1 0 0 0 0 + 5 14 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 2 0 0 0 0 + 15 18 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 2 0 0 0 0 +M END +> +43231 + +> +0.6 + +> +1 +8 +2 +7 +3 +6 +4 +5 + +> +28 +1 -0.14 +10 -0.9 +11 -0.98 +12 -0.98 +13 -0.01 +14 -0.01 +15 0.03 +16 -0.15 +17 0.1 +18 -0.15 +19 0.11 +2 -0.14 +20 0.28 +21 0.15 +22 0.15 +23 0.4 +24 0.4 +25 0.42 +26 0.42 +27 0.42 +28 0.42 +3 -0.14 +4 1.45 +5 1.45 +6 -0.65 +7 -0.65 +8 -0.65 +9 -0.65 + +> +3 + +> +9 +1 10 cation +1 10 donor +1 11 donor +1 12 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +6 13 14 15 16 17 18 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000A8DF00000001 + +> +34.868 + +> +45.707 + +> +10967382 1 18264208015401423726 +11132069 177 18335975398752245104 +11578080 2 17344622884145113115 +12236239 1 17917424277669525557 +12251169 10 18408610248831563321 +12403814 3 17603587430456826301 +12553582 1 18335698309074527692 +12592029 89 18187927201728174051 +13140716 1 18336260240857001304 +13583140 156 16588299471468594868 +13965767 371 16551748221964845417 +14022347 108 18189628146379814894 +14178342 30 18341319076913958378 +14223421 5 17977385258972878856 +14289901 80 16773502339848836904 +14617773 55 18196377145839564673 +14787075 74 18201722894871580545 +14790565 3 18263938639490881508 +15295992 7 17703791426917212409 +15309172 13 18335991856845507305 +15375462 189 17749384850138331008 +16752209 62 18340199803862117259 +16945 1 18334571296349123204 +17349148 13 18272644645230274341 +18186145 218 18337951195208697958 +18219364 16 18187926127912659165 +19591789 44 17976826389196177678 +204376 136 18335988575595838721 +21339142 149 17632284688310274989 +21501502 16 18263926716571171812 +21524375 3 18343024350670899273 +23184049 59 18337112259030687136 +2334 1 18119243111085463084 +23402539 116 17846208939217921957 +23419403 2 16397668498981115221 +23557571 272 17702656812669619946 +23558518 356 17826517957221960856 +23559900 14 18411981361137479724 +25147074 1 18190176970017280676 +2748010 2 18264481974285645380 +335352 9 18336830784365070374 +34934 24 18334857225655241172 +350125 39 18263934404441305709 +4340502 62 18269567057388888777 +474 4 18270689645306292217 +5104073 3 18335695109619408872 +69090 78 18409728456720692229 +74978 22 18410012177949779836 +7832392 63 18409732906486490332 +81228 2 17973997646610113643 +8272917 22 18052548673365924809 +9981440 41 17054108852212687704 + +> +386.48 +7.35 +2.69 +1.48 +3.27 +1.78 +-0.19 +-2.54 +-0.93 +-0.67 +0.06 +-1.03 +-0.22 +-0.57 + +> +761.411 + +> +233.3 + +> +2 +5 +10 + +$$$$ +41781 + -OEChem-09031415243D + + 44 45 0 0 0 0 0 0 0999 V2000 + 1.4943 -1.6191 1.4458 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7815 -2.2857 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6048 -1.8065 2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5836 -0.0402 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6748 2.0129 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3985 -0.8808 0.7474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 0.0541 1.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5960 -3.2649 -2.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6020 2.8250 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5888 -2.0819 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7159 -1.6807 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4227 0.0766 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7986 4.1748 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0824 3.0026 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7437 0.6335 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2057 -2.8609 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3767 -2.0763 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5303 0.8366 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5456 1.7849 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3344 0.2688 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6827 -2.8608 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4552 1.9750 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3497 1.2170 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6584 2.5959 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 2.3060 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9085 2.4707 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1314 -1.0604 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0740 0.6929 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5183 4.7901 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8559 4.7292 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1757 4.0404 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9651 2.0343 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7750 3.6063 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1046 3.4972 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 -3.2048 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4092 -1.8150 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8146 0.7194 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2635 -0.3159 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1547 -3.2007 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2495 2.7118 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0577 1.3651 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0073 3.4735 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3731 2.0069 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6870 2.9355 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 16 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 20 2 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 +M END +> +41781 + +> +0.8 + +> +1 +249 +269 +276 +346 +146 +199 +201 +11 +348 +222 +159 +27 +81 +357 +16 +352 +189 +345 +308 +244 +92 +61 +221 +82 +107 +68 +238 +351 +306 +144 +23 +186 +261 +247 +264 +336 +190 +119 +299 +349 +140 +216 +19 +356 +32 +150 +203 +18 +284 +160 +17 +241 +138 +136 +104 +285 +234 +123 +184 +197 +161 +103 +151 +364 +101 +106 +333 +52 +26 +108 +163 +328 +262 +329 +360 +147 +278 +283 +337 +202 +322 +183 +233 +124 +316 +15 +116 +361 +217 +347 +325 +84 +204 +176 +224 +127 +331 +168 +315 +115 +139 +122 +69 +208 +321 +158 +70 +113 +236 +344 +112 +366 +188 +173 +354 +367 +207 +294 +35 +317 +228 +341 +182 +326 +34 +196 +170 +175 +235 +145 +37 +12 +368 +156 +24 +130 +179 +275 +73 +56 +258 +40 +129 +38 +21 +121 +215 +167 +177 +88 +305 +60 +289 +245 +153 +195 +77 +274 +131 +169 +307 +64 +28 +50 +187 +323 +14 +365 +206 +110 +330 +335 +157 +252 +263 +95 +334 +85 +155 +152 +301 +295 +319 +72 +44 +54 +8 +132 +102 +111 +55 +353 +99 +164 +89 +74 +251 +200 +87 +266 +43 +257 +320 +49 +297 +214 +178 +166 +211 +31 +67 +248 +42 +114 +237 +359 +165 +90 +282 +100 +212 +135 +243 +311 +148 +260 +312 +118 +310 +296 +181 +318 +279 +75 +191 +97 +213 +293 +192 +93 +20 +141 +240 +143 +80 +287 +13 +362 +94 +162 +149 +267 +250 +218 +350 +125 +126 +268 +303 +219 +271 +339 +22 +185 +6 +223 +133 +29 +180 +83 +239 +86 +96 +105 +255 +290 +291 +174 +355 +58 +9 +62 +142 +242 +128 +363 +324 +304 +209 +63 +47 +134 +154 +25 +256 +171 +98 +194 +91 +79 +281 +286 +302 +254 +193 +288 +342 +338 +51 +272 +246 +2 +33 +30 +36 +76 +172 +137 +10 +300 +57 +7 +340 +309 +5 +232 +230 +65 +270 +205 +4 +226 +332 +220 +3 +198 +229 +292 +66 +314 +59 +39 +277 +120 +117 +280 +109 +327 +45 +48 +225 +231 +298 +210 +71 +78 +53 +265 +41 +259 +313 +253 +343 +46 +273 +227 +358 + +> +32 +1 1.45 +10 -0.01 +11 0.1 +12 0.1 +15 0.87 +16 0.16 +17 -0.15 +18 -0.15 +19 -0.14 +2 -0.65 +20 -0.15 +21 0.16 +22 -0.15 +23 -0.15 +24 0.14 +26 0.37 +27 0.4 +28 0.42 +3 -0.65 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +5 -0.73 +6 -0.6 +7 -0.79 +8 -0.62 +9 0.3 + +> +7 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 cation +1 6 donor +1 7 donor +1 8 acceptor +3 9 13 14 hydrophobe +6 12 18 19 20 22 23 rings +6 8 10 11 16 17 21 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000A33500000001 + +> +52.5984 + +> +55.883 + +> +10291535 26 17255960599139614808 +10871710 139 17977100485445395909 +10937287 8 18341614888059005656 +12403259 327 17389093448211851403 +12788726 201 17770202066758680359 +13134695 92 17833548998837126383 +13583140 156 17823976719936835699 +13899415 180 17262432904127093223 +14123250 116 18051971716827663068 +151778 21 18340779181833538697 +15210252 30 17471598532806570164 +15806764 133 17832723279074851277 +15848702 68 17825370899979040512 +17134986 127 18343867701537538478 +20567600 299 17982715399102607057 +20600515 1 17176311477910534574 +21756936 100 17898299557041548108 +21860390 5 18049713019238439845 +22907989 373 18057308695045668431 +23419403 2 17257720667646388690 +26353 1 16618962943569595783 +340366 18 18271811185985145774 +469060 322 17539700513498864451 +474 4 17986385582364832571 +5048184 11 18338799051665478444 +5081480 168 17411638903731755621 +5252454 2 18340208616876922984 +531348 171 17839761588386553276 +5939293 188 18119518843585299968 +6438718 38 17906188586924371724 +7288768 16 17460594968528534144 + +> +460.23 +7.93 +5.05 +2.17 +2.3 +1.2 +0.21 +10.38 +-0.83 +-4.28 +2.45 +0.56 +-1.06 +-0.78 + +> +949.891 + +> +264.1 + +> +2 +5 +10 + +$$$$ +41049 + -OEChem-09031415243D + + 40 41 0 1 0 0 0 0 0999 V2000 + 3.8891 1.9171 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6621 1.0720 0.1328 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4974 -0.0823 -0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2735 -1.4359 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1991 0.9918 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4852 0.3991 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9141 -1.8428 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9682 -0.2062 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3101 -1.2459 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3613 0.2648 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2254 -0.5986 -2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1021 2.4681 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7765 0.9254 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4669 -1.4490 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0947 0.8134 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7851 -1.5611 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5990 -0.4299 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6601 -2.2652 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0871 -1.3790 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9472 0.8471 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7622 1.9681 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0097 1.3731 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5077 0.5446 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2750 -1.5958 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0233 -2.9349 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9239 -1.4969 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7922 -1.7358 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4268 0.5321 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9927 0.4964 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2983 -1.5554 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2694 -0.1990 -3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2597 -0.7857 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6347 3.0828 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8612 2.9002 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1837 2.5471 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4113 1.9029 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8868 -2.3624 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1771 -2.5279 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6237 -0.5306 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7671 1.6562 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 40 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 +M END +> +41049 + +> +0.6 + +> +7 +57 +9 +37 +27 +54 +56 +20 +40 +51 +11 +49 +41 +43 +66 +14 +52 +61 +26 +59 +28 +36 +67 +69 +6 +64 +65 +3 +13 +5 +12 +17 +46 +45 +60 +42 +18 +2 +58 +62 +19 +21 +24 +44 +70 +68 +1 +39 +31 +53 +10 +16 +55 +30 +29 +47 +4 +50 +25 +34 +63 +15 +35 +38 +32 +22 +8 +33 +23 +48 + +> +17 +1 -0.53 +10 0.27 +12 0.27 +13 -0.15 +14 -0.15 +15 0.08 +16 -0.15 +17 -0.15 +2 -0.81 +3 0.14 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +40 0.45 +5 0.27 +8 -0.14 + +> +3.4 + +> +5 +1 1 donor +1 11 hydrophobe +1 2 cation +6 8 13 14 15 16 17 rings +7 2 3 4 5 7 9 10 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000A05900000007 + +> +56.973 + +> +25.372 + +> +10608611 8 18410572864244387840 +11132069 177 17822566217894759746 +11578080 2 17386274527984366149 +12251169 10 18334014986219774419 +12363563 72 14923936890290085634 +12382932 28 18409729547373347400 +12507560 40 18334862688452676329 +12633257 1 18190175672546637592 +12892183 10 18260835912060238787 +13296909 8 18260548931220251749 +13675066 3 18059565885280518034 +14181834 199 15552761699335871862 +14289901 80 18333735749021446960 +15375462 478 18263367039588603667 +15906896 17 17845354661395540503 +16945 1 18266180706607090415 +17804303 29 18117850892835815050 +17844478 74 17458337520769316718 +1813 80 16226056565167241110 +18981168 100 18055886978939305264 +19868273 293 16988266638787672540 +20361792 2 15647057070564235967 +20653085 51 11600012067379341939 +20671657 53 10809338932303774698 +21501502 16 18335414673412704146 +21524375 3 17773866515617644533 +21756936 100 18126844026980113920 +23402539 116 18411410693006735589 +23419403 2 16101318422800832734 +23493267 7 17988097628973976272 +23559900 14 18196934379302720274 +276578 36 15985112889928496070 +3286 77 18259981583135949626 +68419 9 17462604811338324567 +6992083 37 17603594006309998167 +81228 2 15430861112695926518 + +> +339 +6.18 +2.09 +1.7 +1.51 +0.36 +-1.87 +1.47 +3.38 +-0.69 +0.51 +-0.16 +-0.21 +0.11 + +> +698.235 + +> +192.8 + +> +2 +5 +10 + +$$$$ +40634 + -OEChem-09031415243D + + 36 37 0 1 0 0 0 0 0999 V2000 + 1.1451 1.0647 0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9059 -0.9838 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8650 -0.6209 -1.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1251 0.5834 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2889 0.2083 0.4769 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0344 -1.1660 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8501 -1.8573 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2893 -0.8966 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0779 0.4859 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5818 -1.3827 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1518 1.3670 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4148 0.9236 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4360 0.8734 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6506 -0.5010 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7204 0.0976 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8402 -2.8551 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9245 2.8454 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5860 1.8141 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7987 -1.0322 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9165 -1.8150 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5679 -2.7036 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1435 -2.2447 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3327 0.3281 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6578 1.8815 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1060 1.1586 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2046 -3.2341 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5731 -3.0881 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9547 -3.4295 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0296 3.1135 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9367 3.2730 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6905 3.3374 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3425 2.6061 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4825 1.3232 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8526 2.2647 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9941 -1.8811 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1616 -0.7061 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 35 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 +M END +> +40634 + +> +0.6 + +> +1 +3 +2 +4 + +> +18 +1 -0.36 +10 -0.14 +11 -0.14 +13 -0.14 +14 0.08 +15 0.66 +16 0.14 +17 0.14 +18 0.14 +2 -0.53 +3 -0.65 +35 0.45 +36 0.5 +4 -0.57 +5 0.34 +7 0.14 +8 -0.14 +9 0.08 + +> +1.8 + +> +7 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +3 3 4 15 anion +6 1 5 6 7 8 9 rings +6 8 9 10 11 13 14 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +00009EBA00000001 + +> +57.5955 + +> +35.613 + +> +10498660 4 18409727339808129965 +10967382 1 18338507629702083955 +11132069 177 18412538812636249289 +11578080 2 17172604221302974076 +11640471 11 17386866065255407324 +12173636 292 18338227147026680397 +12202030 40 16774077409736101486 +12236239 1 17676199200209505424 +12423570 1 12502175149098955418 +12553582 1 18337953510497133971 +13134695 92 15430577551130046076 +13140716 1 17977100494441460619 +13221675 6 18410011082843902179 +13296908 3 17989204854115108881 +13538477 17 18261109651689968666 +14115302 16 18187644747050676102 +14614273 12 18188191161606711749 +15219456 202 17846777429737034328 +15309172 13 18339930299127734785 +15775835 57 18335143029320702232 +16752209 62 18410006629036552215 +16945 1 18336826484981545923 +18186145 218 18201718405871425745 +19868273 293 18261673684075446805 +19868273 325 18410293657157913821 +20510252 161 18272929423432624321 +20645476 183 18113626659624939431 +21197605 99 14082626198481546442 +21501502 16 18264202526449173763 +22802520 49 18202294592956160174 +2334 1 17472696305294116875 +23402539 116 18199731669826912156 +23419403 2 17181603844229740164 +23493267 7 17822303357100718419 +23557571 272 18272650198923687944 +23559900 14 18343304743827398484 +23598291 2 17750510663903318858 +2748010 2 17688864655022802163 +350125 39 17977104556974295449 +537710 114 18333730230462964975 +7364860 26 18125714591766463122 +77492 1 17603580854961797784 +81228 2 18412832403721015889 +9709674 26 18272646895893344638 +9981440 41 17248943473208458460 + +> +346.95 +5.87 +2.56 +1.07 +0.48 +0.2 +0.29 +-0.56 +0.8 +-1.88 +-0.24 +1.16 +-0.09 +-0.01 + +> +747.859 + +> +193.3 + +> +2 +5 +10 + +$$$$ +39912 + -OEChem-09031415243D + + 33 33 0 1 0 0 0 0 0999 V2000 + -4.5796 -0.9495 -0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5281 -1.8965 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7571 -0.4763 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0559 0.7324 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5508 0.6822 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2093 0.5889 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6949 0.5390 -0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3137 -1.8044 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2748 -0.3283 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9382 1.2592 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8124 0.0595 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4516 1.2122 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5772 0.0125 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4329 1.2624 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2293 -0.8934 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5119 -0.5011 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4207 1.6621 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3320 0.8033 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9880 1.0287 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9119 -2.6321 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4352 -1.7995 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2698 -2.0322 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6172 0.6023 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5814 -0.3158 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7927 -1.1571 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5202 1.7446 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2929 -0.3875 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9275 1.6660 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1497 -0.4759 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3130 0.7355 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0509 2.2815 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5071 1.3310 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9009 -1.8734 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 +M END +> +39912 + +> +0.6 + +> +1 +6 +9 +3 +7 +10 +12 +4 +2 +5 +11 +8 + +> +16 +1 -0.65 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +15 0.66 +2 -0.57 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +33 0.5 +4 0.14 +5 -0.14 +6 -0.14 +7 0.2 + +> +4 + +> +6 +1 1 acceptor +1 14 hydrophobe +1 2 acceptor +3 1 2 15 anion +3 3 8 9 hydrophobe +6 5 6 10 11 12 13 rings + +> +15 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00009BE800000001 + +> +32.4274 + +> +30.505 + +> +10465860 250 17346598564658690169 +106641 1 14692277504205891014 +11046707 91 18410009935686408588 +11206711 2 16660914504742525733 +11769659 78 18342452651404846366 +12119455 92 9223226326369649152 +124424 183 17132111316933244665 +12500047 106 18201154352269560761 +12644460 14 15912474852909663282 +12670546 177 17095528451942704166 +13288520 33 18343303664746134830 +13760787 19 18202006520930645428 +13760787 5 16732981994685718728 +14289901 80 17987511674991283488 +14350558 41 18343588459912030318 +14576447 43 18334007328588906834 +14911166 2 16950281827583396516 +14993402 34 17749104512889947529 +16945 1 16805318911621237025 +17834072 33 18342179998871483348 +17834074 16 18341893004434522846 +18186145 218 15791738520203228492 +19026448 4 18060131050894076232 +19026448 5 18272094906665165032 +19141452 34 18410295770276496799 +19422 9 18411984675771115845 +200 152 18343019991257839008 +20281475 54 18337670815643871874 +20645477 70 17968652851778269287 +20871999 31 17968086504532045303 +21256008 61 18259983799170171580 +22485316 2 18410291376751799748 +23402539 116 17458340815325678980 +23402655 69 17968374542150511068 +23559900 14 18200583812776709360 +26918003 58 17703507710320967962 +2748010 2 16662350621658123248 +2871803 45 18187641388882350046 +3286 77 18272366511975763008 +449060 23 18186800257827877484 +633830 44 16950569848095651556 +7364860 26 18192995035325417084 +76465 3 18187917323525328890 +83771 10 18335419045779004196 + +> +296.95 +8.71 +1.56 +1.02 +3.47 +0.49 +-0.11 +2.91 +0.63 +-0.4 +0.2 +-0.22 +-0.2 +-0.52 + +> +603.783 + +> +172.7 + +> +2 +5 +10 + +$$$$ +39468 + -OEChem-09031415243D + + 46 47 0 1 0 0 0 0 0999 V2000 + 0.2566 1.4509 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5108 3.0190 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8500 -1.5767 -0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1921 -0.1559 -0.7535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7781 -1.4128 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8166 -1.1884 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6603 0.0105 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1039 0.7959 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6628 -2.2994 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5007 2.1312 -0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8165 -2.6591 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0223 -0.1164 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8550 -2.3671 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1845 -1.1315 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9025 -2.0199 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0682 1.2804 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0675 2.0063 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6685 -1.4544 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7810 1.0124 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8254 2.4044 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1800 2.2705 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3225 -1.5406 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0432 -0.9175 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5031 0.4325 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0890 1.0438 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0411 -3.1830 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0572 -1.9741 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2635 -0.3308 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1297 2.5805 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4506 -3.4027 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4492 -3.0888 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4679 -1.9475 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2998 -3.3268 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 -2.5753 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1891 -0.6542 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7701 -0.5133 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7353 -2.0724 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8602 -2.1082 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2440 -3.0380 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9408 -1.4796 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0120 1.3821 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7078 3.0094 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8376 0.9326 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3845 3.3972 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7695 3.1469 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1594 3.8745 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 46 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 45 1 0 0 0 0 +M END +> +39468 + +> +0.8 + +> +1 +47 +23 +52 +18 +58 +11 +49 +44 +14 +3 +24 +43 +53 +38 +32 +22 +41 +57 +31 +40 +25 +19 +13 +54 +28 +34 +48 +45 +29 +30 +16 +36 +17 +42 +12 +39 +37 +50 +15 +4 +56 +33 +51 +8 +46 +20 +9 +59 +21 +26 +6 +10 +35 +7 +2 +5 +27 +55 + +> +22 +1 -0.36 +10 0.28 +11 0.06 +12 0.09 +16 0.08 +17 0.28 +18 0.42 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +28 0.36 +3 -0.57 +4 -0.9 +43 0.15 +44 0.15 +45 0.15 +46 0.4 +5 0.27 +6 0.14 +7 -0.14 +8 0.27 + +> +6.6 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +4 5 13 14 15 hydrophobe +6 6 7 9 11 12 18 rings +6 7 12 16 19 20 21 rings + +> +21 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00009A2C00000001 + +> +50.1099 + +> +45.694 + +> +10616163 171 18265055923518319300 +10693767 8 18055332881673877015 +10764073 3 17540019067413596993 +11458722 379 18262237716239287875 +12422481 6 18198650807759850499 +12553582 1 18195827192900370712 +12596599 1 18127982910171867050 +12633257 1 18269565956853874320 +13140716 1 18410865377640184841 +13533116 47 18271809089961353689 +14251757 17 18410571760395471362 +14790565 3 17546447778325485281 +14866123 147 17407688311314121312 +14931854 50 18260548892318139958 +15196674 1 18409729552042880204 +15352361 1 18411700955054043102 +15536298 74 18411415145906496817 +15635459 17 18341338876533825134 +17492 89 18411699915134329135 +19591789 44 17903917756110545665 +20403669 9 18411704287442464094 +20645477 70 18341331205474106894 +21285901 2 17970614402218617629 +221490 88 18410860992505091960 +23557571 272 18342170043021337994 +23559900 14 18339353158434172736 +314173 41 18339084783397306516 +335352 9 18337670815638850845 +350125 39 18263645078982069073 +4280585 95 18263933125453655510 +463206 1 18053943128223188303 +5104073 3 18413108376702306417 +5309563 4 17543641184622055243 +6433294 58 18340769359438180222 +6823239 73 18341890775984364906 +9709674 26 18337672022123584632 + +> +409.58 +9.46 +3.68 +0.96 +4.44 +0.54 +-0.07 +-4.28 +-1.58 +-0.24 +0.26 +0.57 +-0.28 +1.09 + +> +847.015 + +> +235.8 + +> +2 +5 +10 + +$$$$ +39186 + -OEChem-09031415243D + + 55 57 0 1 0 0 0 0 0999 V2000 + 0.0843 0.8725 -2.0766 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2423 1.3982 1.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0620 -0.9584 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9447 -1.3799 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4519 1.3760 3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7616 -0.1508 0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9701 -3.1589 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9826 1.3472 -0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2912 1.2407 0.7067 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4551 -0.0697 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6071 -1.2569 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3644 0.8365 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3160 0.6143 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6821 1.4295 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1078 -2.0810 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7002 1.2148 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3287 2.3981 -2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3564 -0.7697 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4887 1.3314 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3276 2.1847 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6393 2.7820 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5770 -1.4408 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7094 0.6602 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2482 -4.0338 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4864 -3.9333 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7534 -0.7258 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7319 1.4515 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8409 1.6185 4.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9185 -2.7973 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1952 2.4146 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4140 2.0766 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4246 -0.8725 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0097 -1.8777 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6796 -1.4515 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2527 -2.4709 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2771 0.8027 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8243 2.8531 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4564 -1.3578 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4715 2.4113 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3524 2.4744 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1265 3.5328 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5387 -2.5184 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6225 1.2225 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1001 -3.5628 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8391 -4.9333 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2810 -4.3615 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1806 -4.7067 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6849 -4.4179 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0536 -3.2892 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4214 1.6542 5.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3711 2.5548 3.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5249 0.7685 3.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9510 -3.1516 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3468 -3.2830 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5640 -3.0816 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 27 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 18 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 17 2 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 42 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 50 1 0 0 0 0 + 28 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 29 54 1 0 0 0 0 + 29 55 1 0 0 0 0 +M END +> +39186 + +> +1 + +> +1 +7 +2 +5 +8 +4 +3 +9 +6 + +> +37 +1 -0.33 +10 0.57 +11 0.3 +12 0.12 +13 -0.14 +14 0.1 +15 0.27 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.43 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.27 +25 0.27 +26 0.08 +27 0.66 +28 0.06 +29 0.28 +3 -0.57 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.36 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +5 -0.57 +6 -0.48 +7 -0.81 +8 0.37 +9 0.34 + +> +7.8 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 cation +6 12 14 16 17 20 21 rings +6 13 18 19 22 23 26 rings +7 1 6 8 9 10 12 14 rings + +> +29 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000991200000001 + +> +111.3171 + +> +35.533 + +> +10906281 52 17023194859196407060 +11387372 6 16407889164195289830 +11421498 54 17775017820287464508 +11607047 191 14900581837841143586 +11763715 3 17845662443510714616 +12107183 9 18048878498930387429 +12160290 23 16342308930632122785 +12293681 25 17313400997554874986 +12553582 1 16630524059581004245 +12633046 712 18200859726604189029 +12788726 201 17489318481269247497 +13009979 54 17986957353922512978 +131258 43 17846223207732405838 +13149001 5 16371308643902489676 +13383661 66 17476680879557327182 +133893 2 18192458336559586740 +1361 2 18115025328846953174 +13726171 33 17060075760109243536 +13911987 19 17899719026231585660 +14022347 108 16845297193072206837 +14068700 675 18270392772793139146 +15219462 58 18130241444235569904 +15238133 3 17560240203088021961 +15475509 35 18057030523215806215 +15775530 1 16879096155003994480 +15842332 3 18057627390082443560 +17492 89 18335134272193921367 +17974551 9 15404976238594663390 +17980427 26 17760701036802207572 +20691752 17 16009022835273634493 +20775438 99 17968652838688691371 +21344244 246 18335990818313008134 +22182313 1 16951433016326425464 +23559900 14 18265879303287964781 +24180151 214 17913507984464955544 +244849 19 17313687973994652304 +25222932 49 17272829146938513575 +376196 1 17170384380092973076 +404807 14 17689717454897120478 +4280585 95 17971741191200176714 +469060 322 17975130938335670642 +474 4 16660921213771858949 +59554788 248 16955103302536835396 +6086070 43 17346309428657626983 +633830 44 16805321068343770429 +6669772 16 16009295630300807528 +70251023 43 18042405733552823748 +9841814 1 17131262579950607297 +9981440 41 17607813004077611620 + +> +567.22 +10.34 +4.05 +2.97 +9.92 +4.56 +4.16 +6.98 +-6.16 +-6.12 +-1.1 +1.03 +-2.21 +-2.52 + +> +1187.38 + +> +322.1 + +> +2 +5 +10 + +$$$$ +39042 + -OEChem-09031415243D + + 45 46 0 0 0 0 0 0 0999 V2000 + 4.9343 -4.3123 0.1083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8398 0.0230 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4111 -2.9116 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9944 -1.4486 0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9862 2.2639 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1081 1.6850 -0.8145 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9240 -1.0596 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6406 3.4178 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5435 2.5206 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5932 3.0181 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7535 0.8455 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9911 -0.4728 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7006 -1.9492 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7126 2.8039 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4821 1.3977 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8201 1.9644 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5896 0.5581 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2077 -1.8005 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2803 1.4142 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6916 -0.0122 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0300 -0.3137 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7228 -0.9898 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4169 -1.6527 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1096 -2.3289 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4567 -2.6604 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1885 3.4349 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3062 4.4505 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0743 3.0468 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4280 3.7260 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7706 0.2936 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2377 -1.2521 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0432 -0.0366 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8027 -2.8828 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7710 -1.4874 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5753 -2.2270 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7742 3.6774 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4193 1.1685 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7312 2.2117 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5348 -0.2983 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6057 0.9449 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7904 0.4585 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6623 -0.7753 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2425 -3.3715 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4703 -1.8964 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3499 -3.1037 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 43 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 19 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 42 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 44 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 45 1 0 0 0 0 +M END +> +39042 + +> +0.8 + +> +1 +98 +16 +109 +133 +38 +103 +111 +18 +127 +37 +78 +77 +24 +122 +97 +58 +11 +106 +115 +87 +80 +13 +53 +36 +82 +46 +34 +120 +123 +116 +23 +114 +10 +35 +75 +107 +96 +6 +93 +90 +40 +79 +85 +68 +39 +131 +45 +31 +108 +70 +86 +104 +5 +43 +128 +47 +19 +8 +4 +20 +65 +29 +71 +25 +49 +44 +66 +119 +72 +33 +88 +63 +129 +59 +9 +15 +110 +42 +94 +130 +124 +84 +57 +48 +91 +118 +17 +32 +21 +121 +61 +74 +14 +99 +60 +126 +132 +67 +28 +51 +73 +95 +26 +117 +2 +92 +134 +56 +69 +101 +105 +50 +55 +76 +3 +100 +81 +64 +30 +135 +7 +62 +12 +112 +22 +102 +125 +54 +41 +89 +27 +83 +113 +136 +52 + +> +33 +1 -0.18 +10 0.3 +11 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.66 +19 0.54 +2 -0.36 +20 0.09 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.18 +3 -0.65 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.37 +41 0.15 +42 0.15 +43 0.5 +44 0.15 +45 0.15 +5 -0.57 +6 -0.73 +7 0.34 +8 0.14 +9 -0.14 + +> +8 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +3 3 4 18 anion +3 7 12 13 hydrophobe +6 20 21 22 23 24 25 rings +6 9 11 14 15 16 17 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000988200000001 + +> +76.2229 + +> +45.742 + +> +10074138 170 16772126721822038057 +10622 236 18262229998468432954 +10693767 8 18197483229559367695 +11069576 57 18262524809312868804 +11135926 11 18193553595764239980 +11455722 242 18195820570895504910 +11552529 35 17981605966827630736 +12107183 9 18270415893066233537 +12166972 35 17894917334187623678 +12422481 6 17988098690247707659 +13989917 61 18120380014847101275 +14429380 30 18335705997034761338 +1454969 45 18335704988308114956 +14866123 147 18196374719827309553 +15163728 17 13479403917193329137 +15352361 1 18410293588454248320 +15475509 35 17843120561595496211 +17492 89 18410573951076887210 +17974551 9 14975490568376727300 +19141452 34 18123194506567763464 +20567600 247 18126844026758294935 +20645477 70 18115587208847894609 +20775438 99 17977930608140505971 +20775530 9 18342172241775223406 +21133410 171 17392994575212420307 +21344244 181 17684626759068486653 +22393880 68 17895746301319031488 +23559900 14 18266449924365076944 +23569914 152 17979036494358794231 +3246872 21 18410851049603885710 +345986 75 17775013418162433265 +3680242 22 18341065094059786971 +44062 13 18263643961631046349 +46194498 28 17460028694128098469 +463206 1 18268149949165242299 +5104073 3 18202562843860552928 +56633871 153 18196383519702927137 +6431902 208 18410288086701726406 +6433294 58 18267305515650333506 +7970288 3 18410855468739838546 +88748 71 18409171004293806749 +9709674 26 18260838089740799312 + +> +487.9 +13.46 +4.88 +0.99 +0.06 +0.48 +-0.09 +15 +-0.11 +-2.3 +-0.42 +0.84 +-0.13 +-0.5 + +> +1025.142 + +> +274.6 + +> +2 +5 +10 + +$$$$ +38945 + -OEChem-09031415243D + + 30 30 0 1 0 0 0 0 0999 V2000 + -1.5901 0.2161 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5961 0.0315 -0.5933 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9166 0.9412 0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7864 -0.0010 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4043 -1.2205 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 1.1870 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9995 0.1392 -0.4273 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6577 0.1400 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7670 -1.2525 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8627 1.1549 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6506 -2.5097 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8498 2.5093 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4963 -0.0649 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5571 -1.2706 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8921 0.6077 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8152 -0.1573 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2766 -2.1938 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4460 2.0705 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0989 -2.5484 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1538 -2.6244 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3112 -3.3743 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5784 3.3273 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3507 2.5160 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1168 2.7274 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5573 -0.0899 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6744 -1.7665 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5311 -1.2596 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8772 -1.8876 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8339 0.9639 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5922 1.9074 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 10 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 +M END +> +38945 + +> +0.6 + +> +1 +5 +2 +4 +3 + +> +19 +1 -0.57 +10 -0.15 +11 0.14 +12 0.14 +13 -0.15 +16 0.37 +17 0.15 +18 0.15 +2 -0.55 +25 0.15 +29 0.36 +3 -0.99 +30 0.36 +4 0.12 +5 -0.14 +6 -0.14 +7 0.33 +8 0.57 +9 -0.15 + +> +3 + +> +5 +1 1 acceptor +1 2 donor +1 3 cation +1 3 donor +6 4 5 6 9 10 13 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000982100000001 + +> +51.9779 + +> +25.371 + +> +10219947 1 18408603656357132372 +10980938 120 18408601470208216300 +11471102 20 18408598137055287821 +11471102 22 18334019371713686560 +124424 183 17385999576872592464 +14144814 61 18411980265013516293 +14251717 144 18409160034773415567 +14325111 11 18411698820006644231 +14993402 34 18410858793518636414 +15207287 21 17749100097605870115 +15501101 241 18187080650504497860 +15775835 57 18272090521424148701 +16945 1 18334024899410410288 +18186145 218 18412825785091737173 +193761 8 17760648470591359468 +200 152 18272359906700839663 +20201158 50 18114463379130417859 +20606313 2 18407757032150621780 +20645477 70 18337383856020720527 +20871998 22 18053384301844293134 +21639500 275 18264477554569210037 +23402655 69 18410006611740690773 +2748010 2 18265625449425522790 +581208 293 18409726274914229118 +63268167 104 18412826897609702928 +77492 1 17917708006833620925 +81228 2 17682410152063362132 + +> +272.28 +6.04 +2.16 +0.84 +4.07 +0.11 +0.16 +0.03 +0.26 +-0.87 +-0.29 +0.32 +-0.05 +-0.43 + +> +556.723 + +> +159.1 + +> +2 +5 +10 + +$$$$ +38853 + -OEChem-09031415243D + + 28 28 0 1 0 0 0 0 0999 V2000 + -1.5314 1.0921 1.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7621 1.9338 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7513 2.0227 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1025 -0.1380 0.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6209 -0.6341 -0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3067 -0.4643 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2065 -0.7450 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2164 -0.5791 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2570 -1.4665 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2417 0.9682 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8304 0.6562 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8746 -1.6662 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1429 0.8091 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1870 -1.5132 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8210 -0.2756 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3227 -1.7611 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3493 -0.0800 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3488 -2.4992 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0709 -1.2895 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3256 -1.4004 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3622 -0.5314 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7084 -1.5811 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3065 1.5035 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3915 -2.6350 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7039 -2.3667 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5003 2.0215 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6529 1.9468 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4092 -0.9909 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 13 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 +M END +> +38853 + +> +0.6 + +> +1 +11 +3 +7 +6 +10 +4 +8 +5 +9 +2 + +> +22 +1 -0.65 +10 0.66 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.08 +2 -0.57 +21 0.36 +22 0.36 +23 0.15 +24 0.15 +25 0.15 +26 0.5 +27 0.45 +28 0.45 +3 -0.53 +4 -0.53 +5 -0.99 +6 0.33 +7 0.14 +8 -0.14 + +> +3 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +1 5 cation +1 5 donor +3 1 2 10 anion +6 8 11 12 13 14 15 rings + +> +15 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +000097C500000001 + +> +32.114 + +> +40.66 + +> +11031198 65 11743841412559972634 +11471102 22 18113343007126124978 +12162725 195 18410009939991925351 +12251169 10 18261395524581295562 +12382932 28 18335983060720732674 +12696612 119 18335708221537007764 +13764800 53 17345773892689172225 +14144814 61 18408603638971690814 +15375462 478 18343297080598381799 +15775835 57 18131636668482588201 +16945 1 18339369650796995750 +17802600 8 18272361001310994336 +18186145 218 14907915872329051428 +192875 21 18337377322932176021 +200 152 18341036506615124791 +20525323 117 18131079233673298251 +20559304 39 18343021107733090588 +22802520 49 14906803101873676824 +23402539 116 17131538510040097503 +23557571 272 16773793718682625967 +305870 269 18270681965678101990 +81228 2 15503204575514941167 + +> +280.23 +5.74 +1.84 +1.07 +1.14 +0.36 +0.14 +0.62 +0.7 +-0.01 +0.13 +-0.46 +-0.02 +-0.38 + +> +584.689 + +> +159.2 + +> +2 +5 +10 + +$$$$ +38521 + -OEChem-09031415243D + + 34 35 0 1 0 0 0 0 0999 V2000 + 0.3477 0.0106 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5665 2.0048 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4963 -0.3416 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3257 -1.7651 0.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4932 0.0873 -0.8744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6688 0.5806 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4344 -0.0022 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3879 0.2802 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7203 -1.4925 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6759 -1.2099 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4385 -1.7761 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5191 1.0611 0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1943 2.3043 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9026 0.8866 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6974 -0.6280 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8603 0.1457 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3776 0.5425 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3266 0.8470 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7791 0.6247 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7795 -2.0556 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3319 -1.8485 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2570 -1.3677 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7333 -1.7567 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4430 -1.3361 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5677 -2.8572 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5518 1.0244 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0797 2.4725 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1077 3.2060 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8281 0.8149 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5190 1.7544 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8655 -2.3962 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2647 -2.0057 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4243 -0.2352 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1851 0.9529 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 15 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 33 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 +M END +> +38521 + +> +0.6 + +> +1 +55 +8 +51 +57 +21 +4 +15 +52 +28 +36 +16 +47 +56 +2 +22 +39 +45 +50 +31 +58 +38 +3 +35 +20 +6 +12 +7 +33 +17 +32 +29 +11 +37 +18 +19 +9 +46 +25 +24 +14 +48 +43 +49 +53 +27 +44 +34 +41 +54 +40 +23 +42 +30 +10 +5 +13 +26 + +> +14 +1 -0.56 +12 0.28 +13 0.28 +14 0.25 +15 0.55 +2 -0.56 +3 -0.7 +31 0.4 +32 0.4 +33 0.4 +34 0.4 +4 -0.85 +5 -0.85 +6 0.56 + +> +3.8 + +> +7 +1 1 acceptor +1 2 acceptor +1 4 donor +1 5 donor +4 3 4 5 15 cation +5 1 2 6 12 13 rings +6 6 7 8 9 10 11 rings + +> +15 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000967900000001 + +> +33.5772 + +> +35.627 + +> +10498660 4 8070023363818377943 +10618630 7 18341331106526211678 +11543360 7 16008759034472149891 +11715629 250 9007059054535135531 +11806522 49 18334014969762533146 +12251169 10 13254788023474839565 +12346177 29 18058446500675954993 +12363563 72 18411985732470168675 +12553582 1 18337966592571703475 +12707595 3 18411139151603428799 +13296908 3 18409448120163496641 +13583140 156 14476667560645085715 +14252887 29 18272934946512393562 +15848700 24 18343294842999398911 +17357990 137 11671479189698414482 +18186145 218 12468353540268638317 +18915474 69 18260275126606985846 +20281475 54 18408610266512319537 +20361792 2 18412262813616240421 +20539784 86 15913319187529553914 +20645477 70 18340200895026130975 +20671657 53 18408604751547620601 +20871998 22 18342457015271084192 +20871999 31 18262526879202151420 +21501925 9 18343575239886720128 +23557571 272 18268701723935662344 +251288 83 17346586487374255262 +276578 36 9871743594473554260 +3060560 45 14490185020726185130 +31174 14 17346020213337557000 +32948 21 17968366858965572317 +49207404 50 10952048996211791341 +633830 44 13046215044874578911 +7364860 26 18271806890769786776 +81228 2 18054510209903512913 +81539 233 18192429899360249228 +94968 8 18408892857721747066 +9882013 296 12463558595993208783 + +> +282.01 +7.46 +2.05 +1.14 +8.7 +0.46 +0.12 +-4.98 +0.7 +-0.4 +-0.14 +-0.91 +-0.24 +0.27 + +> +573.926 + +> +161.6 + +> +2 +5 +10 + +$$$$ +38258 + -OEChem-09031415243D + + 43 44 0 1 0 0 0 0 0999 V2000 + 2.2684 1.7982 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8245 -1.9084 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7756 -1.2304 -0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1391 2.9661 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6235 2.0128 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8354 1.7465 0.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4789 -1.4707 -1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5053 -1.4325 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2186 0.1963 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5757 1.1964 0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9921 -0.6914 0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9723 -0.6150 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 2.2704 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1582 -0.2206 -0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2007 -1.9633 1.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2037 -1.9325 1.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8604 0.0067 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8336 0.1037 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3925 1.4485 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9677 -0.8153 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5524 1.5477 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9601 0.9969 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1156 -0.9187 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9175 2.3720 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8550 -1.3832 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8598 -1.3357 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0128 -2.7444 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8625 -0.4588 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2921 0.4494 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2080 -0.6465 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2111 -0.6185 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3796 3.2825 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0696 -0.6296 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5637 -1.7894 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8737 -0.6315 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2650 2.0743 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6545 3.0938 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0161 -3.4900 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0269 -3.2496 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5735 -1.8088 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5567 -1.7672 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0872 -1.3678 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7249 3.0860 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 2 0 0 0 0 + 2 20 2 0 0 0 0 + 3 23 1 0 0 0 0 + 3 42 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 43 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 22 2 0 0 0 0 + 7 25 2 0 0 0 0 + 8 26 2 0 0 0 0 + 9 17 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 29 1 0 0 0 0 + 23 34 1 0 0 0 0 + 23 35 1 0 0 0 0 + 24 36 1 0 0 0 0 + 24 37 1 0 0 0 0 + 27 38 1 0 0 0 0 + 27 39 1 0 0 0 0 +M END +> +38258 + +> +1 + +> +1 +179 +184 +36 +31 +28 +120 +133 +169 +166 +108 +176 +100 +9 +123 +211 +21 +151 +157 +5 +7 +212 +213 +153 +34 +226 +234 +45 +232 +158 +204 +199 +149 +95 +201 +160 +167 +58 +230 +20 +72 +43 +229 +190 +195 +146 +32 +144 +173 +75 +228 +101 +172 +191 +77 +8 +92 +51 +182 +49 +214 +161 +221 +27 +222 +134 +40 +53 +121 +129 +181 +50 +94 +140 +218 +23 +61 +148 +10 +47 +227 +142 +170 +41 +220 +89 +159 +102 +209 +175 +205 +83 +180 +189 +115 +44 +137 +111 +219 +87 +79 +106 +99 +117 +194 +76 +188 +68 +162 +231 +174 +29 +62 +138 +145 +57 +71 +52 +24 +110 +233 +156 +127 +15 +164 +139 +64 +18 +116 +187 +122 +6 +130 +97 +96 +126 +81 +223 +98 +114 +78 +118 +54 +19 +16 +171 +12 +196 +216 +128 +65 +135 +70 +152 +3 +104 +178 +84 +202 +155 +4 +37 +107 +183 +66 +85 +67 +124 +91 +203 +225 +185 +80 +88 +90 +217 +46 +74 +39 +113 +193 +200 +150 +56 +42 +60 +125 +206 +112 +35 +93 +147 +210 +215 +165 +143 +192 +141 +207 +105 +109 +48 +132 +208 +11 +197 +25 +59 +38 +17 +131 +198 +224 +136 +69 +119 +86 +13 +63 +30 +168 +163 +177 +22 +154 +73 +33 +103 +82 +186 +2 +26 +55 +14 + +> +35 +1 -0.57 +10 -0.66 +11 -0.73 +12 -0.73 +13 -0.49 +14 -0.49 +15 -0.73 +16 -0.73 +17 0.66 +18 0.66 +19 0.57 +2 -0.57 +20 0.57 +21 0.69 +22 0.69 +23 0.58 +24 0.58 +25 0.69 +26 0.69 +27 0.6 +3 -0.68 +30 0.37 +31 0.37 +32 0.37 +33 0.37 +4 -0.68 +40 0.37 +41 0.37 +42 0.4 +43 0.4 +5 -0.57 +6 -0.57 +7 -0.57 +8 -0.57 +9 -0.66 + +> +11.2 + +> +18 +1 1 acceptor +1 11 donor +1 12 donor +1 13 donor +1 14 donor +1 15 donor +1 16 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +5 10 14 18 20 22 rings +5 9 13 17 19 21 rings + +> +27 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +45 + +> +0000957200000001 + +> +39.3152 + +> +91.497 + +> +10595046 47 18342452655948253335 +13103583 49 11602812472103659055 +13167372 99 18413106156541414392 +13402501 40 18408322198265417996 +14394314 77 18410578358241678873 +14739800 52 18337658776581568570 +15183329 4 18412266112641630194 +21298829 104 18410012160770157488 +23559900 14 18201147862817213273 +245318 6 17605573225639524509 +2838139 119 18411698781278247894 +445580 204 18412823620512836912 +5104073 3 17676482878141079506 +5385378 56 17895188871074430066 +543368 44 18412260636980145391 +57724786 102 17532098357345667220 +59755656 520 18040996245635947795 + +> +468.84 +18.81 +3 +1.01 +3.32 +0.69 +-0.01 +8.3 +-0.92 +-0.31 +0.49 +-0.27 +-0.41 +-0.87 + +> +973.553 + +> +265.1 + +> +2 +5 +10 + +$$$$ +37542 + -OEChem-09031415243D + + 29 30 0 1 0 0 0 0 0999 V2000 + 1.3923 -0.5531 -1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8880 2.3434 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8653 1.0931 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8679 -3.2215 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4406 -1.8540 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4685 0.7913 -0.4022 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1659 -0.3029 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5350 1.5008 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8037 -0.0596 0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0429 0.2641 0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7292 0.9690 0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5982 -0.9473 -0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9865 0.7451 -0.5279 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2793 -2.1586 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2891 1.8588 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4105 0.1792 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5364 -0.6477 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2085 0.4929 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6063 0.0262 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3275 -1.2220 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2555 1.4858 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4649 -1.9584 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1592 -2.4844 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3976 2.7451 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6769 0.5940 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9386 2.8423 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0881 -2.9182 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9390 0.9174 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6339 -0.5992 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 16 2 0 0 0 0 + 8 15 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +37542 + +> +0.6 + +> +8 +37 +28 +32 +15 +52 +24 +53 +47 +27 +11 +23 +38 +58 +31 +16 +51 +13 +5 +25 +7 +54 +48 +20 +33 +60 +1 +39 +21 +55 +6 +26 +12 +34 +40 +59 +4 +19 +56 +3 +49 +14 +35 +18 +46 +43 +9 +50 +22 +57 +2 +45 +17 +30 +10 +44 +41 +36 +42 +29 + +> +23 +1 -0.56 +10 0.28 +11 0.28 +12 0.28 +13 0.54 +14 0.28 +15 0.04 +16 0.43 +17 0.72 +2 -0.68 +24 0.4 +25 0.4 +26 0.15 +27 0.4 +28 0.37 +29 0.37 +3 -0.68 +4 -0.68 +5 -0.57 +6 0.31 +7 -0.71 +8 -0.57 +9 -0.8 + +> +4 + +> +13 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 9 donor +3 6 8 15 cation +3 7 8 16 cation +5 1 10 11 12 13 rings +5 6 7 8 15 16 rings + +> +17 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000092A600000008 + +> +32.7102 + +> +68.738 + +> +10366900 7 18341048613932473801 +10616163 171 18335707203577530555 +10618630 7 18260550021909764975 +11067466 332 18408892858043279796 +12251169 10 18131068264057889829 +12500047 106 18261946341616414597 +12506688 2 18339645525289294274 +12932764 1 17917418835143900437 +13296908 3 18336826390254810637 +13533116 47 18271526412694720947 +14252887 29 18260838119863124979 +14350558 41 18260553307327605423 +15375358 24 18187642544090999907 +15375462 189 18272928319319937182 +15375462 6 18409727352613598861 +16945 1 18270381880665886116 +17804303 29 18194125122772125687 +17834074 16 18409730638495610779 +19049666 15 18267013960364442537 +19107657 46 18335703887968227535 +20281407 28 18335708247401834761 +20442098 301 18342451552067642823 +20645477 70 18342170030009712159 +21501502 16 18338517417616228552 +21730867 7 18342459261433290034 +23184049 29 18191861215366453098 +23557571 272 17385435497158448789 +23559900 14 18334852779826065316 +2871803 45 18334294257889064983 +31174 14 18343860026388814865 +33824 294 18410853295486113987 +474229 33 18335983181443943002 +5902787 121 17973715879686806194 +7364860 26 18412824651442228710 +81228 2 17968099681777240813 +9709674 26 18335140856341868843 + +> +300.58 +7.02 +2.49 +0.85 +5.46 +1.27 +0.04 +1.37 +0.82 +-1.33 +0.17 +-0.29 +-0.14 +0.69 + +> +633.235 + +> +169.5 + +> +2 +5 +10 + +$$$$ +37439 + -OEChem-09031415243D + + 25 25 0 1 0 0 0 0 0999 V2000 + 1.1050 -0.8551 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1751 1.9041 -0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2628 -2.2641 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2010 0.6389 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2508 1.0791 1.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3239 -0.0017 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9144 -0.1235 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0550 1.1071 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2920 -1.0173 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3949 0.7259 -0.8112 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1783 -1.3681 0.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0245 -0.1294 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2955 0.3040 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4649 1.6616 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0620 1.8160 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3482 -0.5222 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8665 -1.9497 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4278 0.1696 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5782 -1.8882 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0281 -0.4328 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5667 -1.6837 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7647 2.4214 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1984 -2.5036 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7090 1.4328 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1449 1.3683 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 20 1 0 0 0 0 +M END +> +37439 + +> +0.6 + +> +1 +2 +8 +7 +6 +4 +5 +3 + +> +16 +1 -0.68 +10 0.28 +11 0.28 +12 0.28 +13 0.66 +2 -0.68 +21 0.4 +22 0.4 +23 0.4 +24 0.4 +25 0.5 +3 -0.68 +4 -0.68 +5 -0.65 +6 -0.57 +7 0.34 + +> +2.2 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +3 5 6 13 anion +6 7 8 9 10 11 12 rings + +> +13 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000923F00000001 + +> +27.8075 + +> +60.98 + +> +12138202 97 18410289186086487638 +12423570 1 12555055125623071519 +12716758 59 18408597046281242010 +12932764 1 18407760356866694218 +13024252 1 16588019147395192571 +13839132 238 18263081033110062300 +14817 1 14229796031542367607 +15775835 57 18334296426989695025 +16945 1 18261383498662265254 +20511035 2 17607240953013902739 +20645464 45 18342462517029030366 +20653085 51 16271937003461244064 +20871998 184 18335430105140599191 +21040471 1 18114738218387924413 +241688 4 18044657748368068641 +2748010 2 18043813078556255015 +369184 2 18335412504258858858 +5084963 1 18339641256139021392 +54338 74 17825939596651503307 + +> +232.32 +3.58 +1.7 +1.22 +1.95 +0.2 +-0.16 +-0.78 +-0.38 +-1.09 +0.32 +-0.02 +-0.03 +0.32 + +> +475.231 + +> +132.4 + +> +2 +5 +10 + +$$$$ +36811 + -OEChem-09031415243D + + 45 46 0 1 0 0 0 0 0999 V2000 + 3.4014 -2.9595 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1597 -3.5155 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5923 -2.3168 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0725 3.0340 0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0186 3.2482 -0.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8221 1.9521 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4482 1.3587 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9519 1.9697 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9314 4.3633 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0939 1.7395 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1728 0.0560 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0263 0.6530 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5214 0.0741 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4783 -1.1384 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7801 -0.6620 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1153 0.9873 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1915 -1.1312 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1485 -2.3436 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6431 -1.6668 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5051 -2.3401 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9784 -0.0174 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7423 -1.3446 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6084 3.5683 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6386 2.1781 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2310 1.1955 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1537 2.0724 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6815 1.1976 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6025 3.8972 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4287 1.0128 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3635 2.2143 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3026 4.1683 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3901 5.3160 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7945 4.4975 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6938 1.4757 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6629 2.6671 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0641 1.0105 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4210 -1.1512 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9210 -0.9093 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3064 2.0176 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2483 -1.1147 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6081 -3.2820 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8307 0.2475 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5995 -2.9922 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0892 -3.3254 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2926 -1.9087 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 43 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 44 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 37 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 39 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 22 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 +M END +> +36811 + +> +0.8 + +> +1 +221 +4 +101 +204 +134 +145 +32 +137 +69 +136 +98 +225 +172 +11 +106 +62 +91 +197 +230 +64 +51 +160 +52 +218 +41 +100 +60 +50 +43 +118 +21 +207 +13 +132 +227 +12 +220 +15 +194 +88 +223 +3 +110 +191 +7 +120 +200 +219 +61 +34 +144 +174 +210 +14 +28 +202 +86 +63 +45 +222 +149 +169 +83 +16 +159 +154 +89 +42 +117 +229 +185 +190 +102 +211 +143 +35 +224 +139 +54 +186 +167 +135 +157 +90 +176 +17 +214 +128 +85 +208 +152 +212 +20 +24 +95 +189 +180 +8 +104 +173 +126 +171 +47 +6 +153 +141 +182 +65 +76 +59 +55 +203 +44 +29 +162 +125 +124 +113 +188 +48 +68 +38 +131 +56 +5 +30 +151 +46 +228 +70 +226 +93 +166 +84 +111 +39 +67 +49 +178 +146 +31 +140 +127 +147 +192 +148 +97 +74 +183 +195 +201 +205 +87 +78 +168 +79 +112 +215 +158 +206 +114 +96 +196 +161 +71 +105 +25 +103 +213 +82 +133 +99 +164 +40 +217 +156 +119 +181 +77 +122 +187 +184 +209 +75 +198 +179 +73 +121 +123 +116 +138 +216 +142 +37 +170 +165 +92 +175 +33 +163 +80 +109 +9 +193 +53 +57 +150 +81 +18 +66 +2 +36 +108 +27 +58 +130 +199 +23 +94 +155 +129 +19 +10 +115 +26 +22 +72 +177 +107 + +> +31 +1 -0.53 +10 0.14 +11 -0.14 +12 -0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.53 +20 0.08 +21 -0.15 +22 0.08 +28 0.36 +3 -0.53 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +40 0.15 +41 0.15 +42 0.15 +43 0.45 +44 0.45 +45 0.45 +5 0.27 +7 0.14 +8 0.27 + +> +7 + +> +7 +1 1 donor +1 2 donor +1 3 donor +1 4 cation +1 4 donor +6 11 13 14 17 18 20 rings +6 12 15 16 19 21 22 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +36 + +> +00008FCB00000001 + +> +43.3574 + +> +35.527 + +> +10616163 171 18338518508922783820 +10968037 57 18341898493629203817 +11186622 123 18262233327131072706 +114674 6 18121210145755813392 +11552529 35 18337390414219640012 +12633257 1 18058743411517032641 +12788726 201 18260824848213954417 +13103583 49 17916884460014198601 +13402501 40 18412546513380956446 +13533116 47 17981606284786936307 +1361 2 18050562138805657459 +13631057 29 18411140238700075364 +138480 1 15312093735286182993 +13989917 61 17689156034168821579 +14251731 5 18412263956003467105 +14251757 5 18335987462940846299 +14790565 3 17834113040266589793 +14863182 85 17831860522639445660 +14866123 147 18269277868471852241 +15052358 14 18261938688612324109 +15250474 111 18117272567389941762 +15352361 1 18410855494656750721 +15537594 2 18336844055518570163 +17492 89 18051131694829989591 +17909252 39 18343023268624244098 +20403669 9 18342461425954434623 +20775530 9 18412259571111091459 +21054139 6 18187651263586923070 +221357 26 18410856542787377362 +22849339 104 18123482569965933580 +22950370 63 18411142458575538789 +23379529 103 18053953853368157342 +23559900 14 18268140041292875521 +2838139 119 8286210426402911649 +3004659 81 18113896065738156520 +3246872 21 18339918345823163606 +325973 47 17761493994638642983 +3421961 26 18196650915782752617 +46194498 28 17315066903726516501 +463206 1 18262803007076798131 +508706 21 18127414449300580319 +5309563 4 18339922726915963743 +56633871 153 18341060679075876731 +613672 6 18194096707500610297 +7970288 3 18339923826385679375 + +> +430.16 +12.9 +4.8 +0.86 +3.08 +2.37 +0 +-12.6 +-2.21 +-3.3 +-0.28 +0.46 +0.03 +0.11 + +> +897.828 + +> +244.4 + +> +2 +5 +10 + +$$$$ +36462 + -OEChem-09031415243D + + 74 80 0 1 0 0 0 0 0999 V2000 + -1.6347 -0.5692 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3755 2.9435 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1272 0.7117 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7766 0.8124 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2938 2.5005 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8455 -2.1211 1.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8683 2.1550 -2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3010 -0.5542 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3822 -5.0574 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5412 -5.0440 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3425 2.1982 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1498 0.6454 -3.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2546 1.9842 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1687 0.9151 0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0367 0.6999 1.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5963 -0.3560 0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1686 -0.2998 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3247 -1.5645 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6061 -1.5553 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6030 2.1493 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3552 2.1235 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9208 -0.5468 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2541 0.3075 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9694 -0.7865 1.4785 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.5049 0.7154 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.3957 -0.5974 0.9554 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.4077 0.7836 -0.8729 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1353 -2.7367 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3971 -2.7212 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5557 2.0826 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6762 -3.8517 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9061 -3.8445 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1997 0.1942 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3051 0.9782 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8700 2.0381 -1.1937 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3146 1.5431 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2092 0.7590 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5703 -5.8077 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2667 1.4333 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2279 2.0663 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1763 3.5965 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4651 1.6773 -3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7919 1.2001 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4237 0.3026 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9951 -0.2320 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5923 -0.6103 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4333 1.9597 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9700 2.7069 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9630 -1.3564 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7945 -0.1172 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4126 1.5453 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6998 -1.4483 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5270 -0.0461 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1061 -2.7701 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3732 -2.7386 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8280 2.1220 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3680 2.9602 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3912 -0.3086 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3641 1.0477 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7970 2.8905 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9283 -2.2349 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1914 -0.4024 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2819 -6.6825 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0334 -6.1519 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0360 1.9830 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3277 1.2244 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3575 2.9858 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9228 2.3716 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0925 3.9810 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3420 3.7751 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0060 4.1258 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4150 1.7199 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5088 1.4479 -4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9456 2.6459 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 61 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 62 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 42 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 68 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 28 2 0 0 0 0 + 19 29 2 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 33 2 0 0 0 0 + 23 34 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 31 1 0 0 0 0 + 28 54 1 0 0 0 0 + 29 32 1 0 0 0 0 + 29 55 1 0 0 0 0 + 30 56 1 0 0 0 0 + 30 57 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 37 1 0 0 0 0 + 33 58 1 0 0 0 0 + 34 36 2 0 0 0 0 + 34 59 1 0 0 0 0 + 35 40 1 0 0 0 0 + 35 60 1 0 0 0 0 + 36 39 1 0 0 0 0 + 37 39 2 0 0 0 0 + 38 63 1 0 0 0 0 + 38 64 1 0 0 0 0 + 40 65 1 0 0 0 0 + 40 66 1 0 0 0 0 + 40 67 1 0 0 0 0 + 41 69 1 0 0 0 0 + 41 70 1 0 0 0 0 + 41 71 1 0 0 0 0 + 42 72 1 0 0 0 0 + 42 73 1 0 0 0 0 + 42 74 1 0 0 0 0 +M END +> +36462 + +> +1 + +> +1 +6 +4 +5 +2 +3 + +> +47 +1 -0.56 +10 -0.36 +11 -0.36 +12 -0.36 +13 -0.53 +15 0.06 +16 0.42 +17 0.29 +18 -0.14 +19 -0.14 +2 -0.43 +20 0.28 +21 0.66 +22 0.56 +23 -0.14 +24 0.28 +25 0.28 +26 0.28 +27 0.28 +28 -0.15 +29 -0.15 +3 -0.56 +30 0.28 +31 0.08 +32 0.08 +33 -0.15 +34 -0.15 +35 0.56 +36 0.08 +37 0.08 +38 0.56 +39 0.08 +4 -0.56 +41 0.28 +42 0.28 +5 -0.57 +54 0.15 +55 0.15 +58 0.15 +59 0.15 +6 -0.68 +61 0.4 +62 0.4 +68 0.45 +7 -0.56 +8 -0.68 +9 -0.36 + +> +8 + +> +21 +1 1 acceptor +1 10 acceptor +1 11 acceptor +1 12 acceptor +1 13 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 acceptor +1 8 donor +1 9 acceptor +5 2 14 15 20 21 rings +5 9 10 31 32 38 rings +6 14 15 16 17 18 19 rings +6 18 19 28 29 31 32 rings +6 23 33 34 36 37 39 rings +6 3 22 24 25 26 27 rings +6 4 7 25 27 30 35 rings + +> +42 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00008E6E00000001 + +> +149.2365 + +> +106.954 + +> +10673678 19 18335421257386364548 +10675989 125 18267303136196071896 +10985338 8 17967532393590443868 +11135926 11 18342183228327914971 +12202916 173 17632577163595270148 +12422481 6 17603863403780631110 +12440610 7 18261661637515445495 +131258 43 17625272909915194550 +13540713 5 17700137595333636241 +13636023 51 17895470311242930883 +13911987 19 18341059595873874657 +14068700 675 17694775229664632038 +14294032 229 18263647440670685134 +14415360 78 18128806628785558257 +14747281 78 18343022143390596645 +14790565 3 18271534168999716544 +15484559 13 18130779041013314926 +19304144 158 18113333111595789653 +19319366 153 18271515429888429942 +21033648 29 18197763591353481056 +22121540 332 18338221691949274965 +22149856 69 18264227871678792721 +23559900 14 18119809110518879843 +24771750 20 17897459504504714613 +25223398 141 18191582166904106395 +27425 322 18200584929985249228 +4403749 210 18195235848337998328 +44802255 64 17827954959328174886 +46194498 28 18044368327839205815 +513532 50 16844994754476025792 +5265222 85 18191314977115352836 +57527358 35 16662069121596963000 +6669772 16 18202567306816934574 +6695519 79 18268732634620406043 + +> +788.04 +16.47 +5.61 +2.47 +23.81 +10.02 +-1.33 +-17.38 +-5.65 +-5.7 +-1.08 +-0.98 +-1.88 +3.05 + +> +1747.054 + +> +418 + +> +2 +5 +10 + +$$$$ +34633 + -OEChem-09031415243D + + 55 58 0 0 0 0 0 0 0999 V2000 + 0.6288 3.6132 -1.5492 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2723 -5.3881 -1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6072 0.2006 2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6501 -1.0810 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5324 0.6528 -0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2880 -3.2640 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0465 1.2350 0.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6540 -0.0772 0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4197 -1.9611 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3074 -4.1992 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3927 -3.1329 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1091 -1.2085 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1583 -5.5470 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2642 -4.5058 -1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2612 0.1320 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2622 1.4425 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1115 2.1901 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5540 2.4486 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0188 3.2875 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3384 0.6212 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3427 2.0132 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8583 2.5851 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6292 0.7642 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0971 4.1867 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8889 1.7456 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4079 2.9074 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2818 4.0032 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9913 -0.0885 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0455 -1.2208 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6110 -2.3551 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2537 -1.3783 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6452 -2.1003 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3123 -3.7983 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1959 -4.3502 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3602 -2.6922 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6037 -2.4933 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3105 -1.7666 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8187 -1.0650 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9543 -6.2250 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1995 -6.0231 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4021 -4.4178 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2746 -4.9460 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2043 -0.1307 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5294 1.1660 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0867 3.3597 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0284 5.0416 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8549 1.9241 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3335 2.7373 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1033 4.7027 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3926 -0.7758 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1751 -1.4398 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5648 -0.2880 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6779 -2.4900 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4720 -2.1590 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0887 -3.2916 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 28 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 50 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 23 2 0 0 0 0 + 20 43 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 45 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 48 1 0 0 0 0 + 27 49 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 51 1 0 0 0 0 + 29 52 1 0 0 0 0 + 30 53 1 0 0 0 0 + 30 54 1 0 0 0 0 + 30 55 1 0 0 0 0 +M END +> +34633 + +> +1 + +> +1 +11 +34 +31 +13 +8 +38 +26 +20 +52 +5 +37 +16 +61 +33 +9 +51 +30 +62 +53 +25 +59 +41 +2 +60 +47 +22 +54 +21 +6 +39 +48 +65 +18 +57 +40 +17 +28 +49 +3 +46 +58 +32 +43 +63 +15 +56 +50 +45 +64 +4 +36 +35 +29 +55 +19 +44 +42 +7 +23 +14 +10 +24 +27 +12 + +> +37 +1 -0.2 +10 0.27 +11 0.27 +12 0.06 +13 0.28 +14 0.28 +15 0.57 +16 0.12 +17 0.12 +18 0.1 +19 0.1 +2 -0.56 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.12 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.78 +29 0.28 +3 -0.57 +4 -0.43 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.57 +50 0.37 +6 -0.81 +7 -0.29 +8 -0.55 +9 0.27 + +> +9.6 + +> +9 +1 2 acceptor +1 3 acceptor +1 5 acceptor +1 6 cation +1 8 donor +6 1 7 16 17 18 19 rings +6 16 18 20 22 23 25 rings +6 17 19 21 24 26 27 rings +6 2 6 10 11 13 14 rings + +> +30 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000874900000001 + +> +102.5704 + +> +45.702 + +> +10319688 140 18411421713254935767 +11421498 54 18201727292417711849 +11488393 25 18409173177737176154 +12623949 98 18410860958288070815 +12788726 201 16964640040851114690 +13692114 37 17833825354618723019 +13757389 114 17543924854542994380 +14251757 5 17184470915472796388 +14863182 85 18262522622773912852 +15297060 5 17983579885834690625 +15324884 4 17692774170230902936 +17859628 70 18411419514199609547 +17909252 39 18337113375806677568 +19311894 1 16610259261127811062 +19319366 153 18129093592561147773 +1979834 28 18337664325748230793 +20028762 73 18191868035848625461 +20286276 3 18337389315024633577 +20609170 114 17400066484597013162 +20771845 140 18267582605713517633 +20775438 99 18263077876937815011 +21133410 32 16230321558114148458 +21197605 99 17752486735775573673 +21344244 181 18195825157292166436 +21365058 27 18124883605509198140 +2260408 40 18130783395977823475 +22956985 138 18336548222719630582 +23559900 14 18192419784843928077 +255183 313 17978763999789940584 +32027 91 18265332807903068943 +38695281 34 18193555807561295836 +4017518 198 18196101152159301428 +4461854 278 17616270503569506187 +6669772 16 18341896355226400004 +6673363 416 17981620265460523366 +6700243 42 17123416194645859286 + +> +582.82 +12.27 +8.28 +1.57 +33.48 +12 +-0.05 +3.87 +3.2 +-15.35 +-3.86 +-0.71 +0.5 +2.77 + +> +1230.804 + +> +326.6 + +> +2 +5 +10 + +$$$$ +34040 + -OEChem-09031415243D + + 57 61 0 1 0 0 0 0 0999 V2000 + -4.4666 -3.3234 -1.9295 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2001 0.3760 -1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8608 1.1987 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5286 2.1180 1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5813 3.0392 -0.5872 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5599 -1.3782 0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9783 -1.1313 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3633 0.5354 -0.3191 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2686 1.8253 -0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0226 0.7368 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6646 2.0477 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7201 1.6601 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0752 -0.7133 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2828 3.2292 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4764 -0.6963 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3178 0.3654 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9977 2.2751 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2507 -1.7758 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3809 4.2575 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4836 -1.9102 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6110 -0.0813 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6715 -2.9652 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2683 -3.0069 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4308 -0.7757 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7240 -2.1916 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1059 1.2399 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9094 0.0582 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3649 -0.8898 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1919 -0.0819 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1432 -1.9841 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4320 -2.0575 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3964 1.9330 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1104 0.7911 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7146 -0.0953 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8700 1.9610 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3706 2.4736 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6812 1.6892 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2010 4.1315 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4265 3.3902 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4489 3.2139 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8502 2.3298 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8120 5.1400 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2656 4.2388 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6981 4.4102 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4028 -2.0149 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5577 0.4074 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2652 -3.8202 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7746 -3.9182 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9815 -1.7081 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2499 -0.7353 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5657 -0.8106 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7084 -2.4673 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6800 -3.0815 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6306 -1.6230 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3525 -0.8164 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6613 0.6416 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0909 -2.8856 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 30 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 26 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 29 2 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 55 1 0 0 0 0 + 29 56 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 57 1 0 0 0 0 +M END +> +34040 + +> +0.8 + +> +1 +16 +5 +80 +67 +70 +62 +34 +69 +71 +13 +49 +58 +81 +78 +54 +15 +51 +12 +42 +46 +53 +40 +38 +14 +26 +52 +23 +20 +41 +4 +35 +60 +45 +72 +66 +6 +22 +37 +73 +77 +79 +50 +47 +21 +82 +48 +63 +39 +55 +7 +33 +2 +11 +83 +17 +10 +44 +3 +36 +59 +61 +32 +19 +65 +8 +68 +25 +74 +9 +28 +24 +64 +76 +56 +18 +43 +75 +31 +27 +30 +29 +57 + +> +35 +1 -0.11 +12 0.18 +13 -0.14 +14 0.27 +16 -0.18 +17 0.28 +18 -0.15 +19 0.27 +2 -0.56 +20 -0.15 +21 -0.3 +22 -0.15 +23 -0.15 +24 0.28 +25 0.26 +26 0.63 +27 0.09 +28 -0.15 +29 0.16 +3 -0.43 +30 0.11 +31 0.16 +4 -0.57 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 -0.81 +55 0.15 +56 0.15 +57 0.15 +6 0.05 +7 -0.62 +8 0.42 +9 0.27 + +> +6 + +> +11 +1 1 hydrophobe +1 2 acceptor +1 4 acceptor +1 5 cation +1 6 cation +1 7 acceptor +5 6 15 16 18 21 rings +6 13 15 18 20 22 23 rings +6 5 8 9 10 11 14 rings +6 7 27 28 29 30 31 rings +6 8 9 12 13 15 16 rings + +> +31 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000084F800000001 + +> +98.6951 + +> +56.059 + +> +10169797 241 18120963816686974283 +10622 236 17842823689430646295 +1100329 8 18336267937717743106 +11578080 2 11603979135972590566 +11607047 403 17267194235871796504 +11963148 33 18264203600597985106 +12107183 9 18268440036417000033 +12166972 35 17967817158342648405 +12422481 6 17274538724621944390 +12596602 18 17917992754849919760 +128238 76 18341610404318759958 +1361 2 18335421313527128592 +13782708 43 17313374596380752818 +14068700 675 18413107247400155408 +14117953 113 18271805667188891463 +14190465 44 17116349018923452536 +14394314 77 18410860924113092057 +14705955 166 15841282441795904555 +14787075 74 18114188488966364960 +14849402 71 18336830917562414364 +14904385 45 17478877742866712607 +14955137 171 17775289339804620636 +15001296 14 18265611159990448071 +15250474 111 18343018934912395959 +15361156 5 17822588105175525781 +15728490 51 18343017813857145386 +15927050 60 17979077416459127284 +17492 89 17975412421970764282 +17857418 61 18409730655949650289 +19315092 285 18201442523359126225 +19319366 153 17548692341361506717 +20028762 73 18412545384216377918 +20511986 3 18410283697524276547 +23522609 53 18121253980119326100 +23559900 14 18334573590183744273 +24771293 8 18270107041988674168 +25222932 49 18410292493169289278 +314194 84 18334585632923622825 +3680242 22 18341341063046523803 +4015057 19 18114752615509178537 +439807 62 18335987562722379651 +4461854 278 18059584615180404199 +46194498 28 17095805524619952989 +463206 1 18334301971750445291 +5104073 3 18060705000448946033 +581034 39 16845285081623356527 +6431902 208 18333454231601647395 +6823239 73 17488209061431787317 + +> +611.36 +16.01 +4.45 +1.28 +14.98 +1.62 +0.46 +-11.48 +-2.46 +-1.44 +0.25 +0.83 +-0.55 +-3.67 + +> +1331.463 + +> +342 + +> +2 +5 +10 + +$$$$ +33624 + -OEChem-09031415243D + + 45 46 0 1 0 0 0 0 0999 V2000 + 2.5419 -3.1441 -1.1465 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7129 3.2229 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1405 -1.0084 0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3506 -0.5842 2.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2635 -0.4536 -0.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4544 0.5088 -0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2006 -1.6016 -1.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1295 -2.8432 -0.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8380 0.6731 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5709 0.0174 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9536 -1.1321 1.8146 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3762 1.4568 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7813 1.1281 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7152 1.6249 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8285 1.4045 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5644 0.1256 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4215 2.6133 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7135 2.2881 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8926 -1.9077 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3157 -0.8457 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1892 -1.5428 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6164 -0.9584 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7685 0.7289 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2517 0.5231 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7350 -1.8283 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5413 1.8426 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3815 1.0057 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0908 1.4887 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5294 0.4071 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8942 1.0883 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0961 2.3513 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3018 2.2188 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3472 2.0142 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5238 0.7095 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4393 2.1005 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3636 -0.5692 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0215 0.9340 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8764 -0.4104 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6915 3.3777 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1730 2.2765 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4942 1.9400 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6732 2.8137 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4690 -2.6689 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3371 -2.4005 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0523 -0.1526 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 45 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 20 2 0 0 0 0 + 8 21 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +> +33624 + +> +1 + +> +1 +3 +33 +12 +5 +29 +45 +35 +44 +16 +27 +6 +24 +31 +23 +14 +18 +15 +22 +25 +38 +37 +26 +42 +11 +19 +21 +46 +8 +2 +41 +36 +7 +30 +17 +32 +34 +39 +28 +4 +10 +43 +13 +40 +20 +9 + +> +20 +1 0.44 +10 0.27 +11 0.28 +12 0.37 +13 0.37 +17 0.28 +18 0.28 +19 0.28 +2 -0.56 +20 0.37 +21 0.35 +22 0.36 +3 -0.34 +4 -0.68 +45 0.4 +5 -0.9 +6 -0.82 +7 -0.51 +8 -0.51 +9 0.27 + +> +8.2 + +> +9 +1 2 acceptor +1 4 acceptor +1 4 donor +1 5 cation +1 5 donor +3 6 7 20 cation +4 9 14 15 16 hydrophobe +5 1 7 8 20 21 rings +6 2 6 12 13 17 18 rings + +> +21 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000835800000001 + +> +45.4337 + +> +45.67 + +> +10871710 139 16100521302524668972 +11221954 11 18042405896898912949 +11370993 70 18267859660799615153 +11725454 13 17969203676844003923 +12077114 3 18042685177194710888 +12100795 323 17974007554778568700 +12788726 201 17256817689653956710 +12892183 10 8069732036513569391 +13009979 54 16916510224751962758 +13134695 92 18268157452800364262 +13294875 104 17459179707700072418 +13402501 40 18260547826897036556 +13544592 271 18262236728523533889 +13726171 33 15720540641279325421 +13965767 371 14273738442990256447 +14251732 17 18187632640007477728 +14251757 17 18334579006052777121 +14251764 38 18189331441122538349 +14957384 54 18046895254863454632 +17357779 13 18193856846467435454 +18186145 218 17968661510733102655 +18219364 16 18266756842146982104 +19930381 70 18340767160789529437 +20429585 67 18122054567293551551 +20600515 1 14720103588315683091 +21639500 275 18342749519597353370 +221357 26 18192151486874049325 +22182313 1 18113627811092886795 +23557571 272 17750532817655868075 +23598288 3 16700639834654065755 +238 59 18340762723528806005 +2748010 2 18263383519214542626 +3187 122 17390520945133270219 +3524813 1 17968663705113088685 +574716 61 18060417993717342157 +5969126 39 17623013396408667886 +6049 1 17970095346499035027 +621550 5 16960481966768730491 +633830 44 17415313721069267824 +6913067 236 17977953710901226427 +7399639 24 18120106223466195267 +7471813 234 17844809187848493506 +7615 1 17203059473383857914 +9862522 239 18050279568743667872 + +> +398.49 +8.44 +3.54 +1.81 +6.8 +0.09 +-0.78 +3.46 +3.16 +-4.51 +0.2 +1.78 +-0.61 +1.94 + +> +792.183 + +> +239.7 + +> +2 +5 +10 + +$$$$ +33613 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + 0.8127 -0.5305 1.0470 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5412 1.9384 -2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1164 -1.8059 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3753 -0.4801 1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1798 2.4440 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1594 -3.4891 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7863 0.7498 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1496 1.9689 -0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5725 2.8271 0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8063 1.0059 0.9417 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8293 -1.4420 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1210 -0.6204 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2349 2.1188 0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2954 1.6814 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0775 -2.8717 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0045 -1.4983 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2478 -0.9379 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2582 2.1473 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5838 1.9144 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0064 0.4636 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1874 -0.2708 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2022 -0.0926 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5775 -1.6066 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5921 -1.4285 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7798 -2.1854 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2561 1.3404 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4766 -0.6650 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4211 3.1321 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1390 -3.4302 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7069 -3.4212 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5758 -2.8963 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5603 -2.0263 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0600 -2.0365 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7635 -0.5048 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3223 1.7159 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4633 2.1960 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8621 -2.0269 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4541 2.7374 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2689 3.7907 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0315 0.1684 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0658 0.4817 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7211 -2.1915 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7470 -1.8675 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2526 -3.7236 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 17 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 18 2 0 0 0 0 + 6 25 1 0 0 0 0 + 6 44 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 41 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 43 1 0 0 0 0 +M END +> +33613 + +> +0.8 + +> +1 +8 +17 +10 +18 +14 +29 +12 +3 +23 +25 +13 +15 +27 +21 +6 +20 +16 +26 +7 +24 +19 +9 +28 +5 +2 +11 +4 +22 + +> +32 +1 -0.45 +10 0.44 +11 0.23 +12 0.36 +13 0.28 +14 0.58 +17 0.66 +18 0.57 +19 0.47 +2 -0.57 +20 -0.14 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.08 +3 -0.65 +35 0.37 +37 0.5 +38 0.36 +39 0.36 +4 -0.57 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.45 +5 -0.57 +6 -0.53 +7 -0.59 +8 -0.65 +9 -0.99 + +> +5.8 + +> +12 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +1 8 donor +1 9 cation +1 9 donor +3 11 15 16 hydrophobe +3 3 4 17 anion +6 20 21 22 23 24 25 rings +7 1 7 10 11 12 13 14 rings + +> +25 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000834D00000001 + +> +67.1431 + +> +60.951 + +> +10062212 137 18335421231574661425 +10616163 171 18341051839437082311 +10675989 125 17044287567819711200 +10759866 29 17897171440604065876 +11135609 12 18335713701630609938 +12553582 1 18270126854356182069 +12596599 1 17273707648634829575 +12633257 1 18410865356207832051 +13009979 54 18411146813952010284 +13140716 1 18342738511533136737 +13224815 77 18412546543587762453 +14081887 123 18200017435602546008 +14178342 30 18199756834220017952 +17349148 13 18260268534253952626 +17492 89 18409450305928018514 +20291156 8 18341053016426919849 +221490 88 18411699902618114120 +23402539 116 18041843883802133418 +23557571 272 18130224865524727883 +23558518 356 18259991495704548217 +23559900 14 18340473530480832737 +23598288 3 18272090483207273813 +392239 28 17988346119023815112 +463206 1 18124585634112152119 +5309563 4 18051696839448402183 +9709674 26 18271525273842468285 + +> +474.05 +8.88 +3.54 +1.43 +0.79 +0.16 +0.21 +4.89 +-0.51 +-2.02 +0 +0.17 +-0.18 +-0.76 + +> +1001.506 + +> +267.9 + +> +2 +5 +10 + +$$$$ +33572 + -OEChem-09031415243D + + 42 43 0 1 0 0 0 0 0999 V2000 + 3.3606 2.7122 -0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1802 -3.1616 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0996 -0.7714 -0.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4053 0.8984 0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1403 1.8140 -0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6237 1.8676 0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9746 0.7707 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4589 3.1822 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3092 0.5180 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7522 -0.1758 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1814 -0.3347 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9045 0.0537 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3257 -0.2205 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1507 0.5283 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5021 -1.3420 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5369 -1.1895 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9581 -1.4637 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5637 -1.9483 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4728 0.3805 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8242 -1.4897 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8095 -0.6285 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0786 1.4659 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7010 2.3215 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4380 1.2371 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 1.7265 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0105 0.3922 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4771 3.2159 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2625 3.4966 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0984 3.9512 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7362 0.1931 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2669 -1.1606 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8898 0.6351 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8691 0.1441 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9740 2.6419 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8980 1.3182 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7415 -2.0163 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0047 -1.5558 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9776 -2.0493 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2358 1.0548 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0734 -2.2793 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5432 -3.3376 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1516 -1.5170 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 34 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 41 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 42 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 40 1 0 0 0 0 +M END +> +33572 + +> +0.8 + +> +1 +30 +19 +15 +4 +3 +12 +20 +2 +9 +18 +10 +23 +24 +17 +21 +26 +5 +27 +29 +22 +13 +16 +11 +7 +8 +6 +28 +25 +14 + +> +32 +1 -0.68 +10 0.14 +11 -0.14 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.53 +20 -0.15 +21 0.08 +24 0.36 +3 -0.53 +32 0.15 +33 0.15 +34 0.4 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +40 0.15 +41 0.45 +42 0.45 +5 0.27 +6 0.42 +7 0.27 +9 -0.14 + +> +6 + +> +8 +1 1 acceptor +1 1 donor +1 2 donor +1 3 donor +1 4 cation +1 4 donor +6 11 14 15 19 20 21 rings +6 9 12 13 16 17 18 rings + +> +21 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000832400000001 + +> +49.6241 + +> +40.597 + +> +10670039 82 14779534643870076023 +11858739 19 18412541011923040855 +12107183 9 18198072369785354505 +12895836 83 13912902950564472506 +13073987 5 18342181106988909233 +13167823 11 18343022228956970587 +13533116 47 18342738554756661545 +13782708 43 17531821276495300275 +13911852 28 18339078164483795446 +13914758 101 18411696561956529701 +14211702 104 18339644572440154915 +14251740 57 17489316252281681926 +14347332 77 18342454851277512477 +14429115 67 18201721747324015136 +1454969 45 18410578410133791684 +14565420 104 17630308956843251128 +146900 427 9655580712222412589 +15183329 4 18412547613630796277 +15188451 53 17775279435356607651 +15210252 30 8430303646243885846 +15250474 111 17986101031943924119 +15419008 42 17843684349305151485 +15885798 251 18409731733691497080 +17349148 13 17989216953517945201 +17818456 19 18058182643396916089 +17857418 61 18201999945551928111 +1813 80 18260268538174737092 +18222031 100 18271816700453491660 +18335252 114 18336252510833896549 +20028762 73 18131349687464209110 +20369508 70 18113894975032864896 +20403669 9 18410013208578348606 +20621476 91 14764052502860626741 +20645477 70 18261393385951423784 +21279426 13 18113888322324053181 +21478907 32 18337108956122163401 +21728266 224 17346309453937002519 +22061861 79 18113051649661833311 +2215653 11 18040435495021546059 +2303208 19 17313394465357991273 +23081809 10 18130795585860036305 +23559900 14 18337111284004584953 +23622692 118 18337113359196605084 +29717793 49 18411134745241426089 +3004659 81 18343306976266198820 +3421961 26 18411699894239377504 +34797466 226 15864364592001844325 +463206 1 18333449841654921706 +5104073 3 18059584619822401011 +5207 123 18409730621194337884 +543368 44 10809352148203091347 +559249 180 18272088254520121483 +573450 72 17846505833348609081 +59682541 52 18335133228859227151 +6025842 7 18263365940251263836 +7164475 11 18409170982872620756 +7808743 9 10014707590007734514 +7970288 3 18337670798443871570 +8988823 20 17489580203496393064 +960060 61 18113909277073396572 +9971528 1 18409447020119658201 +9981440 41 17186714460407656649 + +> +409.58 +15.51 +2.79 +1.11 +16.6 +0.88 +-0.06 +-9.58 +0.77 +-4.1 +0.62 +-0.43 +-0.13 +-1.03 + +> +859.416 + +> +232.1 + +> +2 +5 +10 + +$$$$ +33478 + -OEChem-09031415243D + + 61 63 0 1 0 0 0 0 0999 V2000 + 1.1522 0.2200 1.1017 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6819 -3.1311 -1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0095 -0.8749 -1.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6772 -2.2177 0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3428 -1.4205 1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2606 -0.6147 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6676 1.4058 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0020 -1.9135 0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1416 -1.7025 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5939 -0.8154 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0184 -1.6030 1.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6454 0.3683 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8913 -0.8608 -0.2647 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0091 -2.4101 0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8261 -2.6395 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8541 1.6744 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4685 0.3832 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2810 -1.4120 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2342 -1.2585 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2756 -0.5284 -0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3770 -1.3056 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9811 0.9564 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2810 1.3373 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1684 1.4692 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5221 1.8108 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3112 0.7453 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6922 0.7877 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8047 0.9767 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3092 2.8674 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8969 2.8365 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2504 3.1781 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4378 3.6909 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7837 -2.0167 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6226 -0.6487 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3324 -3.3454 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6093 2.5485 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2383 1.7180 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8997 1.7768 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1817 1.2203 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5350 0.5032 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3545 -0.5405 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1457 -1.5136 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2730 -0.9359 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4589 -2.3811 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7135 -1.1386 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7630 -1.8208 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3171 -0.3990 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7397 0.8146 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1444 1.4418 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0200 0.9910 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7333 -0.2977 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4194 1.2398 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4591 1.4157 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7921 -0.1071 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7885 1.3448 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9920 3.3225 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6383 3.1667 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3145 3.2998 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2632 3.2356 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6679 3.8432 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2250 4.7552 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 19 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 26 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 46 1 0 0 0 0 + 10 47 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 25 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 29 1 0 0 0 0 + 24 30 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 31 2 0 0 0 0 + 25 49 1 0 0 0 0 + 27 50 1 0 0 0 0 + 27 51 1 0 0 0 0 + 27 52 1 0 0 0 0 + 28 53 1 0 0 0 0 + 28 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 29 56 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 59 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 60 1 0 0 0 0 + 32 61 1 0 0 0 0 +M END +> +33478 + +> +1.2 + +> +1 +76 +50 +71 +61 +11 +13 +69 +41 +36 +55 +17 +24 +31 +54 +73 +19 +66 +79 +53 +63 +6 +74 +48 +27 +67 +34 +40 +20 +12 +38 +5 +56 +65 +64 +25 +30 +68 +77 +42 +9 +43 +8 +51 +32 +45 +29 +22 +14 +58 +59 +33 +15 +35 +16 +57 +26 +23 +52 +39 +18 +62 +10 +75 +49 +44 +4 +72 +2 +78 +70 +28 +7 +37 +3 +60 +21 +47 +46 + +> +35 +1 -0.45 +10 -0.99 +11 0.44 +12 0.23 +13 0.36 +14 0.28 +15 0.58 +18 0.66 +19 0.57 +2 -0.57 +20 0.47 +21 0.56 +22 -0.14 +23 0.06 +24 -0.15 +25 -0.15 +26 0.66 +3 -0.43 +30 -0.15 +31 -0.15 +32 -0.15 +4 -0.57 +42 0.37 +46 0.36 +47 0.36 +48 0.15 +49 0.15 +5 -0.57 +59 0.15 +6 -0.43 +60 0.15 +61 0.15 +7 -0.57 +8 -0.59 +9 -0.65 + +> +10.8 + +> +11 +1 10 cation +1 10 donor +1 2 acceptor +1 4 acceptor +1 5 acceptor +1 7 acceptor +1 9 donor +3 12 16 17 hydrophobe +4 23 27 28 29 hydrophobe +6 22 24 25 30 31 32 rings +7 1 8 11 12 13 14 15 rings + +> +32 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000082C600000001 + +> +82.5818 + +> +55.821 + +> +10638233 991 18410008836792173741 +10673678 19 18341898484902151591 +10675989 125 18337952406796677272 +10763959 59 18408044001160858454 +10906281 52 18272097071756080139 +11007060 377 18260547853700555531 +11135609 187 18271242849926470616 +11456790 92 17822284636076766664 +11796584 16 13829838132635542839 +1200032 147 17096379496214310476 +12422481 6 17676207983164795557 +13690498 29 17416395692309382407 +13782708 43 11024106530188852905 +14117953 113 18342179925898926102 +14251764 75 18117004488437774836 +14790565 3 18412263943413938317 +15183329 4 18272374187124733461 +15475509 35 8142078745831954998 +15840311 113 18408325463104928941 +16120349 18 18408318874873087877 +20567600 75 12679464170906131587 +20691028 202 18410854344170316777 +20715895 44 18412544327843651718 +21033648 29 17168148996440072258 +21298829 104 18338233877467643532 +21716022 299 15265391154616196502 +22122407 14 18335991912505950769 +2838139 119 18334569144427985926 +397830 11 17241059802584269841 +5104073 3 17894908567943159842 +53794403 172 18115034120883190540 +5951187 136 18271254901942112172 +6036956 94 17109883890657157244 +6328613 192 18272088284395105657 + +> +612.24 +18.01 +3.77 +1.47 +15.35 +1.18 +-0.13 +12.81 +-0.31 +-3.59 +0.74 +0.4 +-0.03 +-1.61 + +> +1270.878 + +> +352.9 + +> +2 +5 +10 + +$$$$ +32170 + -OEChem-09031415243D + + 39 39 0 1 0 0 0 0 0999 V2000 + 3.4015 1.7659 0.2174 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3207 0.6286 -1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0422 -1.9038 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1600 -1.0721 0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2029 -0.9702 -0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0882 -0.2537 -0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9037 -1.4626 -0.8239 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0663 -0.2077 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0229 -0.2353 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4288 0.3048 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0775 -2.2734 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1081 0.7030 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9303 2.0789 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3906 0.3838 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3107 1.1243 2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1060 2.7801 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3501 2.7092 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9620 -0.8787 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4947 -3.2211 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4760 -2.1246 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4220 0.6669 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6329 -0.8350 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8374 -1.7548 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8809 0.9266 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1086 -0.5373 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1051 -2.6218 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7102 -3.1512 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5299 -1.6762 -2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2991 -1.1306 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8899 0.5251 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6684 1.9978 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2970 1.4795 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2728 3.8389 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2159 2.3195 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3234 3.7739 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4816 2.7007 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8688 -3.2427 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6447 -3.9035 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2720 -3.5385 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 19 39 1 0 0 0 0 +M END +> +32170 + +> +0.8 + +> +4 +12 +41 +120 +15 +130 +23 +177 +53 +107 +84 +5 +129 +114 +88 +154 +14 +169 +122 +172 +170 +149 +139 +128 +52 +146 +90 +161 +75 +8 +10 +35 +135 +109 +100 +83 +78 +119 +31 +131 +136 +137 +111 +21 +43 +174 +102 +11 +167 +112 +97 +18 +34 +147 +40 +141 +2 +101 +95 +3 +176 +57 +92 +24 +85 +27 +7 +61 +145 +98 +140 +160 +168 +28 +86 +22 +73 +155 +148 +115 +104 +125 +1 +126 +173 +79 +138 +105 +30 +59 +89 +55 +70 +159 +124 +17 +44 +69 +152 +36 +118 +67 +133 +142 +117 +42 +45 +76 +110 +13 +29 +150 +94 +6 +96 +49 +93 +134 +132 +171 +16 +153 +72 +164 +26 +38 +121 +46 +37 +158 +58 +9 +165 +68 +106 +56 +19 +39 +143 +82 +63 +175 +116 +74 +64 +103 +156 +77 +33 +48 +81 +32 +62 +25 +87 +144 +151 +20 +65 +162 +157 +166 +66 +54 +91 +113 +163 +50 +127 +51 +123 +99 +60 +80 +47 +108 +71 + +> +19 +1 -0.08 +12 0.06 +13 -0.18 +14 -0.05 +16 -0.11 +17 0.18 +18 0.81 +19 0.28 +2 -0.57 +23 0.36 +29 0.37 +3 -0.43 +33 0.15 +4 -0.57 +5 -0.9 +6 -0.49 +7 0.33 +8 0.27 +9 0.57 + +> +8 + +> +7 +1 15 hydrophobe +1 2 acceptor +1 4 acceptor +1 5 cation +1 5 donor +1 6 donor +5 1 12 13 14 16 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00007DAA00000004 + +> +38.5934 + +> +35.52 + +> +10064457 181 17974865165442194424 +10382601 240 18410586097217903200 +11086676 242 18410299077269783776 +11578080 2 17555974217661850625 +11640471 11 18058184971326608385 +11725454 13 14261062113445840107 +12553582 1 18335973182612885098 +12596599 1 18201154455280412406 +12633257 1 18259988171289039755 +12892183 10 18263380195289553849 +13032168 30 17476344475794799158 +13140716 1 18190733323122546594 +13583140 156 18262809591841430955 +13965767 371 18130517348624204089 +14178342 30 18126271185025400426 +14739800 52 17345462881138666576 +14790565 3 17973456678384716604 +14844126 61 17253954621484061786 +14957384 54 16845572045272884728 +15527383 91 18333455330501150297 +15842332 3 18128253582978475375 +16945 1 17972020698918004620 +19433438 48 18270662251862589834 +201361 129 18268436904488639128 +20645477 70 17970320789173964718 +20739085 24 18187936113717273692 +21041028 32 18261672575968862944 +21427221 339 18272663320016979433 +22445834 79 18268144438869615429 +23598291 2 18200308947749288614 +2748010 2 18118374359750879532 +352729 6 17330542156262017220 +458136 41 18042693977946866148 +633830 44 18123201365962611068 +6992083 37 18343579659771869791 +7097593 13 18411986879416198027 +7615 1 18129652148973768741 +81228 2 17543878267153761288 + +> +367.29 +7.45 +3.28 +1.76 +4.16 +0.64 +0.12 +-0.03 +4.72 +-2.33 +-0.23 +2.34 +0.2 +-2.53 + +> +730.104 + +> +219.8 + +> +2 +5 +10 + +$$$$ +31401 + -OEChem-09031415243D + + 68 71 0 1 0 0 0 0 0999 V2000 + 1.6855 -3.3699 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6807 1.4528 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3843 1.1684 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4283 -0.8845 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0620 -0.9320 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0600 0.0790 -0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2677 -1.0097 -0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9218 0.4148 -0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3176 0.4374 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2512 -0.1226 0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.2522 -0.6434 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4237 1.4727 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9368 1.5082 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2272 -2.0647 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9115 -2.1869 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3109 -1.6536 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6032 -2.0322 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0268 1.8194 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4678 -0.2422 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5855 0.4731 0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7255 -0.2665 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1553 0.1534 -2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4630 2.1812 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3791 1.1112 1.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6706 0.1483 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4387 1.9814 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0331 0.7706 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6151 0.2361 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1972 -0.5894 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0390 -1.3088 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1034 0.6554 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9787 0.3124 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1588 -0.7168 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2782 1.7760 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 2.2486 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7790 1.4213 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3658 2.5013 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3297 -1.9239 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5233 -2.8268 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9587 -2.7853 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0563 -2.1273 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5672 -1.9039 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5209 -2.4063 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2611 -2.7553 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3984 2.6200 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9250 1.8097 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6078 -0.3026 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9982 -1.1960 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1235 0.5288 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9029 0.0246 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8992 -0.3006 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4457 -1.0118 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1342 0.0687 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6161 -0.7746 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6199 0.9638 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9898 3.1435 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5921 2.3362 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3248 1.0912 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7967 -0.9369 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3479 0.5098 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5608 -3.5013 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8905 2.4684 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9620 2.1936 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3996 2.4916 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8476 1.4658 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7372 0.4982 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9988 1.8622 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7617 0.8299 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 61 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 65 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 68 1 0 0 0 0 + 4 28 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 26 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 26 62 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 66 1 0 0 0 0 + 27 67 1 0 0 0 0 +M END +> +31401 + +> +0.8 + +> +1 +4 +3 +5 +2 + +> +11 +1 -0.68 +14 0.28 +2 -0.68 +24 0.28 +27 0.06 +28 0.66 +3 -0.65 +4 -0.57 +61 0.4 +65 0.4 +68 0.5 + +> +6.2 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 26 hydrophobe +1 3 acceptor +1 4 acceptor +3 3 4 28 anion +5 5 6 10 15 16 rings +6 5 6 7 8 12 13 rings +6 7 8 9 11 14 17 rings +6 9 11 18 21 23 24 rings + +> +28 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00007AA900000001 + +> +96.9253 + +> +61.082 + +> +10 15 18040436632824233504 +10411042 1 17759243990458962754 +11089746 13 18130515166590497674 +11796584 16 14851900144186995584 +11961588 58 15051732027681063728 +12236239 1 17989207023748729199 +12422481 6 17749387078762049094 +12596602 18 17632580435626925491 +12633257 1 17240766220147648378 +13140716 1 18190184683620308064 +13224815 77 18341053008026863518 +13533116 47 18342183206853318258 +13782708 43 16443925971775763953 +14178342 30 18263647419401498906 +14787075 74 18342178856372947777 +15142383 8 15719384045035215884 +15183329 4 16443067184396040909 +17349148 13 18113622287147726564 +1813 80 16153718638502919479 +18335252 98 16056599898025121071 +1979834 28 18334023778213111878 +20157964 124 18410295792025717739 +20511986 3 18342728620761231751 +20715895 44 18333732428942921073 +21033648 29 17676206849799623205 +21150785 3 15410894085042178729 +21792934 111 18261668161032548913 +21859007 373 17241030017054942909 +22149856 69 18265357074568258939 +22182313 1 17823130138204984695 +22224240 67 18341607149097338912 +2303208 19 12751235892326980233 +23559900 14 18188512206122804558 +24771293 8 18272089422008213801 +3004659 81 17458635509905862700 +335352 9 18335991900402062942 +3472631 163 17417808491556885376 +34797466 226 16988569000306368537 +350125 39 18334586715940865134 +4072396 5 18113897173881871536 +4093350 32 17417823807246648029 +4112364 45 16486386864720497754 +42630746 31 18411139121501831934 +4340502 62 18411136939405133986 +495365 180 18131637772890667286 +5104073 3 18190470367986826921 +513532 50 18060148604947453438 +59755656 215 18187652362075301135 +6004065 56 18339357582719654593 +70251023 43 16772412620894215382 + +> +552.75 +14.96 +2.41 +1.54 +19.47 +1.07 +-0.18 +-5.77 +2.45 +-1.83 +0.21 +-1.4 +-0.38 +0.7 + +> +1158.071 + +> +310.7 + +> +2 +5 +10 + +$$$$ +31307 + -OEChem-09031415243D + + 55 58 0 1 0 0 0 0 0999 V2000 + -1.3375 0.0962 -1.2736 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9861 -0.2426 -1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2973 2.2020 1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7761 -2.6450 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2960 -0.0665 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6151 2.3657 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1940 0.1425 -1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8115 0.1441 0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9009 -1.0723 0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4911 -0.9496 0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2080 0.3235 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1071 -0.3467 -0.3999 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1313 1.3799 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7734 -2.2789 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3159 1.5986 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2109 -1.8281 0.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6837 0.4614 0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3170 -2.2209 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1030 0.3682 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7475 -2.1032 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4029 -0.8625 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3330 0.4498 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7837 0.7302 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3877 1.6279 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5253 -0.9583 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3119 1.9108 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5047 1.5388 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1598 0.2347 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7362 -1.1386 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3843 -0.8539 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0956 1.2794 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7059 2.2842 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6944 -2.5050 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4719 -3.1726 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7317 2.3493 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8291 -1.9541 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8442 -3.0856 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3339 -2.4310 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1899 0.4671 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6723 -0.4491 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6779 1.2867 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7544 -2.0716 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3004 -3.0074 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8058 0.5602 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1253 0.0819 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5400 1.7635 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9635 2.6202 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7079 -0.7572 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9941 2.8791 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7661 -3.5619 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0024 -1.9135 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9275 2.5028 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6966 2.0825 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9595 2.4163 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9182 1.8891 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 48 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 49 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 50 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 26 1 0 0 0 0 + 6 55 1 0 0 0 0 + 7 28 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 24 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 26 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 27 2 0 0 0 0 + 24 47 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 54 1 0 0 0 0 +M END +> +31307 + +> +0.8 + +> +1 +2 + +> +27 +1 -0.34 +11 0.34 +12 0.34 +15 0.28 +16 0.28 +17 0.28 +2 -0.68 +20 0.14 +21 -0.28 +22 0.45 +24 -0.29 +25 -0.14 +26 0.34 +27 -0.14 +28 0.54 +3 -0.68 +4 -0.68 +47 0.15 +48 0.4 +49 0.4 +5 -0.57 +50 0.4 +51 0.15 +54 0.15 +55 0.4 +6 -0.68 +7 -0.57 + +> +3.4 + +> +14 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +5 8 9 12 14 16 rings +6 10 11 17 18 20 21 rings +6 17 21 24 25 27 28 rings +6 8 9 10 11 13 15 rings + +> +28 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +00007A4B00000001 + +> +97.2415 + +> +71.17 + +> +10366900 7 17846780740703054850 +10498660 4 18335425672633882464 +10863032 1 18412271618362468266 +10906281 52 18201171983479361625 +11370993 70 18333732428911558283 +11961588 58 17967803973220258737 +12011746 2 18413102870796584879 +12236239 1 17917990546983423813 +12403814 3 17385439929743656151 +12553582 1 18338817631540409728 +12788726 201 17917433056081519265 +13224815 77 18272654532297711282 +13533116 47 18059571356758038531 +13782708 43 14979690874894542492 +13911987 19 18269283515863229444 +14787075 74 18342461499195842312 +14790565 3 17978798913574035361 +15196674 1 18409731733591127379 +15238133 3 14923941215396220695 +15375358 24 18333733515643564986 +15788980 27 16805042934402761456 +16752209 62 18190739735186693073 +16945 1 18261684739463587771 +17349148 13 18411129221449143083 +18608769 82 18261394516282456755 +19862831 5 18336827503063043731 +200 152 17846774101401045923 +20511986 3 17968644021278022666 +20645477 70 18271524191537421502 +20715895 44 18113892711263457037 +20775438 99 17195400473919046335 +21033648 29 16515683291670278229 +221357 26 18341321220445277053 +22393880 68 18264480707555227055 +23558518 356 17912658912153375312 +23559900 14 18340207384859215938 +296302 2 17894629257982841483 +3004659 81 18261952943012822802 +3286 77 17274248448930254490 +34934 24 18260826024887241386 +350125 39 18337117886091726115 +3633792 109 18337665313875369901 +474 4 17386295414700170780 +5104073 3 18259709977529836099 +5283173 99 18262511494740541045 +59755656 215 18409732821061937302 +9709674 26 18339932519409951294 + +> +533.74 +11.17 +2.47 +1.37 +0.6 +0.51 +0.28 +-2.74 +-4.11 +-1.39 +0 +0.61 +-0.23 +0.23 + +> +1164.122 + +> +290.6 + +> +2 +5 +10 + +$$$$ +31072 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + 0.4686 -2.2751 -0.0017 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8552 -0.2462 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5116 2.0132 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4366 -0.3141 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3171 0.5536 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0653 -0.7191 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2663 1.5683 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5002 1.0586 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6298 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0631 0.8675 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2690 -0.0167 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9851 -1.3503 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9875 2.6105 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4428 1.5822 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2207 -0.9094 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2160 -0.9141 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3808 -2.2026 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5460 0.5527 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5461 0.5516 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0698 -1.2120 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7035 -1.9394 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7034 -1.9382 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 22 1 0 0 0 0 +M END +> +31072 + +> +0.6 + +> +1 +11 +5 +13 +6 +10 +7 +14 +9 +12 +8 +3 +4 +2 + +> +13 +1 -0.38 +10 0.78 +11 0.28 +13 0.15 +14 0.15 +2 -0.43 +3 -0.57 +4 -0.47 +5 -0.23 +6 0.5 +7 -0.04 +8 -0.04 +9 0.3 + +> +3 + +> +3 +1 1 acceptor +1 3 acceptor +5 4 5 6 7 8 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000796000000001 + +> +36.5098 + +> +15.223 + +> +10219947 1 18337112370942299989 +108231 29 18272367577137890504 +11806522 49 18409448089914206686 +12032990 46 18341335487867841182 +12897270 3 18408601448654329957 +14251717 144 18339639053142863743 +14325111 11 18410574006689773025 +15757776 16 18187640293243586059 +16945 1 18410855451712417446 +19021347 11 18335981965467629554 +20201158 50 18334857208275074411 +20645477 70 18411694405350372679 +20871998 22 18200604574706581902 +21501925 9 18409438181545915856 +22959321 4 18410012169280555011 +23552423 10 18263649476242271837 +2748010 2 18121788493135556098 +2871803 45 18335413587086794951 +5084963 1 18201720639301619496 +581208 293 18339637953240579417 +8809292 202 18187652422463481675 + +> +229.1 +5.88 +2.15 +0.59 +3.18 +0.3 +0 +1.9 +0 +-0.19 +0 +-0.01 +0.04 +0 + +> +446.898 + +> +140.4 + +> +2 +5 +10 + +$$$$ +29327 + -OEChem-09031415243D + + 33 33 0 1 0 0 0 0 0999 V2000 + 2.1513 -1.2754 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3828 2.4014 0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0963 2.2699 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6777 -1.1423 -1.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8092 -1.6487 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0580 -1.1403 1.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9634 0.6576 -1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2565 0.1558 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5745 -0.2669 0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7795 0.5635 -1.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9071 1.3201 0.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1281 0.0479 0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3910 1.1471 0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9488 -0.1539 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7898 -1.1839 -0.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3736 -0.4314 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2815 -0.4651 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7422 -0.8554 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7823 1.6110 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1528 -0.0715 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5240 1.1523 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9681 -0.1043 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2852 -2.0968 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4212 -0.5409 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0608 0.3633 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4526 0.6294 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4856 2.1786 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7070 3.0689 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6492 -0.2208 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1900 -2.3448 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4580 -1.4381 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2472 -1.5171 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4194 -0.0553 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 17 2 0 0 0 0 + 7 10 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 25 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 +M END +> +29327 + +> +0.8 + +> +1 +13 +24 +21 +20 +16 +11 +19 +15 +9 +25 +2 +23 +27 +3 +4 +22 +5 +18 +8 +26 +7 +6 +14 +17 +12 +10 + +> +23 +1 -0.56 +10 -0.02 +11 0.28 +12 0.3 +13 0.28 +14 0.28 +15 0.56 +16 0.28 +17 0.69 +18 0.3 +2 -0.68 +26 0.37 +27 0.4 +28 0.4 +29 0.4 +3 -0.68 +30 0.4 +4 -0.68 +5 -0.68 +6 -0.57 +7 -0.16 +8 -0.73 +9 -0.18 + +> +6.2 + +> +12 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 8 donor +6 1 11 12 13 14 15 rings + +> +18 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000728F00000001 + +> +39.1015 + +> +60.953 + +> +10219947 1 18202289112625155386 +11471102 20 18411417323908635308 +11796584 16 17313101913244484154 +12236239 1 17060617798319820183 +12403259 415 18040154033072077469 +124424 183 18334295357458513643 +12500047 106 17603866710689541307 +13134695 92 18272652380509066288 +13760787 5 18131071554013401017 +13862211 1 18272646801858173742 +14251717 144 18202562886456459591 +14573314 32 17749106686075028998 +14993402 34 17917712422165489798 +15048467 5 17022906748668634294 +15219456 202 18260827137515873037 +16945 1 18343033176934161570 +17862501 102 16558747893101085966 +18175812 5 18260551159875696846 +18186145 218 18187082841296449785 +18222031 100 18131063797592777278 +19026448 4 17967816088848286161 +192875 21 17847061090540901633 +200 152 17917989464946973425 +20645477 70 18412832403800071754 +21065201 7 17385439959977258499 +21639500 275 18130220592317306433 +22892500 29 18334005099299965668 +23402539 116 18059574650950053283 +23402655 69 18413385441174734909 +23557571 272 17676492739860172327 +23559900 14 18040714758216569834 +32948 21 17748822977847063348 +465052 167 18341905090715379286 +633830 44 17894901970983649231 +77492 1 16988851591932261353 + +> +314.4 +9.21 +1.8 +1.11 +5.26 +0.81 +0.16 +-1.7 +0.97 +-1.54 +-0.12 +1.03 +-0.16 +1 + +> +625.757 + +> +182.7 + +> +2 +5 +10 + +$$$$ +28864 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + -4.1974 -0.0330 -1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3430 -2.1453 -0.2537 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3011 0.2091 -0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0514 -0.1089 1.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4198 0.7179 0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0208 -1.5546 -0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0140 -0.0585 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7895 -1.7971 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3893 -0.2159 -1.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1840 -1.7350 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0523 -1.0126 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2841 0.6929 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1922 0.1340 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1067 0.5357 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4374 0.6946 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3098 -3.6096 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2179 -1.1461 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6844 1.8536 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8517 1.8515 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9459 2.4180 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6787 0.2724 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8699 0.8527 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7826 1.0736 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5537 -0.4343 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4057 2.5450 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5744 -2.0802 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0286 -2.8596 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1607 -1.4954 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8150 0.0566 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1647 -2.2245 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7232 -2.0562 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1199 1.5873 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1984 -4.0550 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3272 -4.0157 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1828 -3.9545 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5358 -1.8745 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8850 0.4958 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0306 2.3311 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9778 0.0423 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8251 2.2948 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2329 3.3189 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1822 1.6916 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1698 1.0853 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4948 0.8725 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9219 0.4373 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2617 -1.2696 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2894 -0.7001 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6410 -0.3236 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6869 2.7874 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2834 3.1838 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9529 2.8002 2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 39 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 +M END +> +28864 + +> +0.8 + +> +1 +8 +9 +10 +7 +11 +6 +5 +12 +3 +2 +4 + +> +29 +1 -0.57 +10 0.27 +11 -0.18 +12 0.03 +14 -0.29 +15 -0.15 +16 0.27 +17 -0.3 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 0.69 +22 0.3 +23 0.3 +3 -0.73 +32 0.15 +36 0.15 +37 0.37 +38 0.15 +39 0.27 +4 0.03 +40 0.15 +41 0.15 +5 -0.66 +6 0.41 +7 -0.17 +8 0.18 +9 0.44 + +> +5.8 + +> +9 +1 1 acceptor +1 2 cation +1 3 donor +1 4 cation +1 4 donor +5 4 11 13 15 17 rings +6 12 13 15 18 19 20 rings +6 2 6 7 9 10 14 rings +6 6 7 8 11 12 13 rings + +> +25 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000070C000000001 + +> +53.232 + +> +45.917 + +> +10498660 4 16486696857636507721 +10670039 82 17774176616483253048 +11045977 3 16805599239836041106 +11578080 2 17983848167384245680 +11595378 159 18130788910953649449 +12236239 1 18341889705751680317 +12390115 104 17972893728763020100 +12596602 18 18335141999061282233 +12633257 1 17821734913847176339 +12644460 14 18040152916449165316 +12788726 201 17982444107577790815 +128238 76 18338800151783631287 +13140716 1 17969488476805838114 +13540713 5 18044082691471909390 +13583140 156 17676775391072606329 +14251757 17 14836128723507131049 +14341114 328 18343869918146676105 +14955137 171 18187082798616055346 +15183329 4 8070033264303382459 +15238133 3 18060414729542385720 +15475509 35 15647317612398016952 +15475509 8 18269851822294659150 +15880784 105 17676491648891078105 +1813 80 11386369248699569807 +18222031 100 12179845009049780591 +19377110 9 18342741823727836131 +20739085 24 18189061914823739372 +21033650 10 17346331413767196120 +221357 26 12175627248402476275 +22149856 69 17987541277071939347 +23557571 272 15482092990647928903 +23559900 14 16626320412354087237 +25147074 1 18264199382417244286 +341906 21 17561360664706366185 +3459 110 17458630080803573579 +351380 3 10809345525073409449 +38570 142 18043553770570936972 +4098825 35 13614250269111547267 +4340502 62 17968101945055583763 +44062 13 11314324875267474201 +465052 167 17676205745391784114 +474 4 18412266103782709119 +5104073 3 17971175153491720240 +59682541 52 11527670718296459601 +86090 222 15865204468197990995 +960060 61 10231752279940306689 + +> +488.69 +12.59 +2.73 +1.74 +12.02 +1.16 +0.29 +-5.84 +5.04 +-0.97 +0.04 +0.31 +-0.3 +-2.5 + +> +1054.93 + +> +269.7 + +> +2 +5 +10 + +$$$$ +28417 + -OEChem-09031415243D + + 52 56 0 1 0 0 0 0 0999 V2000 + 5.2669 -0.9766 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5816 0.1560 0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0520 -1.1220 0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1717 0.7469 0.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8681 -0.3556 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7606 1.0790 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1147 -0.2115 -0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6065 0.0283 -0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0245 -1.6391 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2741 -0.3721 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5693 -1.4075 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2121 1.8640 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1200 2.1918 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5725 1.1355 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1711 1.2908 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0154 0.0045 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2856 2.5130 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4308 -1.2852 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7143 0.2953 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2890 -1.0766 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4102 1.3608 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8396 -1.0017 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2480 0.2319 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9910 -1.8002 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3011 -1.6498 2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0512 0.3900 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8205 1.4376 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1589 -0.4932 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9929 -2.0005 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4696 -2.4447 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5474 -1.2644 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0113 -2.3305 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0893 2.4897 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1439 2.5192 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7261 3.1036 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0862 1.8967 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2149 1.5354 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0953 1.3219 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6399 0.8893 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4858 -0.8217 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0596 0.2041 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2348 2.9374 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7087 3.2960 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9873 -1.8065 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3910 -1.9841 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0875 1.1329 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4180 -0.5784 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7457 0.5339 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7926 2.2635 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1376 -0.7785 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1075 -2.8390 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3108 -2.1582 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 50 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 25 3 0 0 0 0 + 21 23 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 +M END +> +28417 + +> +0.6 + +> +1 + +> +18 +1 -0.68 +10 0.48 +15 -0.28 +17 0.14 +18 0.18 +2 -0.02 +20 -0.2 +21 -0.11 +22 -0.18 +23 0.09 +24 0.14 +25 -0.18 +3 -0.41 +49 0.15 +50 0.4 +51 0.15 +52 0.18 +8 0.14 + +> +1.6 + +> +9 +1 1 acceptor +1 1 donor +1 25 hydrophobe +1 3 acceptor +5 2 3 22 23 24 rings +5 4 5 10 12 14 rings +6 4 5 6 7 9 11 rings +6 6 7 8 13 15 17 rings +6 8 15 18 21 22 23 rings + +> +25 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00006F0100000001 + +> +80.5116 + +> +45.855 + +> +10319926 262 18057034710581846010 +10366900 7 17894921719528217018 +11089746 13 14117516536896919586 +11578080 2 17896017953922691885 +11796584 16 16298381396760737995 +12107183 9 17764878996024088059 +12166972 35 17894354384408067916 +12236239 1 18113623357116679852 +12403259 118 18130783430559425561 +12422481 6 17989209200832983183 +12553582 1 18272079500722534316 +12596602 18 18260822675456212368 +12633257 1 18412832408316734707 +12788726 201 18410300176697067960 +12839892 36 18341886355656610003 +13140716 1 18128530651128868402 +13224815 77 18412543206408826988 +13533116 47 17822005389639755226 +13544653 18 18114187458047587225 +13583140 156 17896295005361752494 +13675066 3 17418092105005036780 +13862211 1 18342175596524658807 +14178342 30 18055915390385390360 +14341114 176 18412269457904065577 +14341114 328 18413110558735407851 +14787075 74 18409734001423303161 +14790565 3 17403740445895434080 +14955137 171 17775292676598375800 +15196674 1 18342742926859425169 +15788980 27 17022619771601407903 +15927050 60 17408242928867613885 +17349148 13 18186522089891627610 +17492 89 18264766567525099202 +17857418 61 18187078447175783939 +17959699 21 10519991473496437931 +1813 80 17894919537653318845 +18681886 176 18341619231025030252 +19141452 34 17561084739254455951 +1979834 28 17561089111124961542 +19862831 5 12612754609804663317 +200 152 14345793864085318869 +20028762 73 17988640865308000511 +20261772 1 17917710218710181958 +21033648 29 16773791455440453507 +21267235 1 18342469139721050807 +21421861 104 18336265635262117770 +22122407 14 14045752534197745899 +22182313 1 17702389454949887381 +23402539 116 18272085015940700751 +23522609 53 18044689479371109364 +23557571 272 18059866021199111028 +23559900 14 17984711012759235766 +23569914 152 14133503354582717475 +239999 70 18272660064806321916 +2838139 119 10375871840499033779 +3004659 81 18334017185285201860 +3411729 13 18056475278175284128 +350125 39 18343587352180109652 +3680242 22 18408889512068889611 +3886686 26 17185861802003820378 +392239 28 18412831291503834403 +4340502 62 17749382720261690128 +465052 167 18409451388528451714 +5104073 3 18342172250138636880 +6823239 73 17988659458283701660 + +> +497.77 +11.78 +2.16 +1.48 +5.49 +0.62 +0.12 +-4.52 +-3.7 +0.1 +-0.48 +-1.41 +-0.45 +-0.61 + +> +1092.179 + +> +267.4 + +> +2 +5 +10 + +$$$$ +28061 + -OEChem-09031415243D + + 24 24 0 1 0 0 0 0 0999 V2000 + -4.0761 0.3392 -0.7768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9856 -0.5946 1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9234 2.0133 0.1772 O 0 5 0 0 0 0 0 0 0 0 0 0 + 0.8098 2.3165 -0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3809 -0.4378 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7799 -2.0852 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7748 1.5480 -0.0733 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.8699 0.2415 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6980 0.5895 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5412 -1.7800 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5687 0.1645 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0132 1.3016 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4257 -0.8774 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5616 -2.7391 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6889 1.0823 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4259 -0.4661 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1194 1.2445 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8273 2.2570 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5784 1.4883 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4759 -0.8264 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3030 -2.7085 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0577 -2.5884 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1600 -3.7590 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1810 -0.8380 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 10 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 23 1 0 0 0 0 +M CHG 2 3 -1 7 1 +M END +> +28061 + +> +0.6 + +> +1 +10 +8 +9 +12 +5 +11 +2 +7 +3 +6 +4 + +> +16 +1 -0.29 +10 0.01 +11 -0.07 +12 0.29 +13 0.08 +14 0.18 +2 -0.68 +20 0.15 +24 0.4 +3 -0.52 +4 -0.52 +5 0.05 +6 -0.57 +7 0.96 +8 0.26 +9 0.28 + +> +4 + +> +7 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 anion +1 4 acceptor +3 5 6 10 cation +5 5 6 10 11 13 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00006D9D00000001 + +> +27.4471 + +> +35.6 + +> +10219947 1 18267304222775597554 +13380535 76 18337104665454531371 +14251717 144 18339353081255915749 +14993402 34 18341334383845046406 +15490181 7 18194697079250737582 +15775835 57 18059575823328795625 +16945 1 18267314144144698715 +17990270 104 18194124014602049875 +193761 8 18267303308227313838 +20201158 50 18190182278512299955 +20510252 161 17477766144630154880 +20511035 2 18115041769517862815 +20645477 70 18338229367872516247 +21130352 189 18263083210531828528 +21524375 3 18272367637220212868 +21639500 275 18338504284033538117 +23598291 2 17987802878649246037 +2748010 2 18337123344256752175 +3060560 45 18271242695017263759 +5084963 1 17917709050516104379 +528862 383 18408880737334476936 +81228 2 17188143820974660922 + +> +257.43 +4.9 +2.63 +0.84 +4.17 +0.4 +0.11 +-1.5 +-0.19 +-1.66 +-0.22 +0.49 +0.07 +-0.1 + +> +515.502 + +> +153.9 + +> +2 +5 +10 + +$$$$ +27648 + -OEChem-09031415243D + + 33 33 0 1 0 0 0 0 0999 V2000 + 1.2188 -1.9928 2.3561 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4161 1.2572 -2.5702 I 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0332 2.0006 -0.2856 I 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9494 2.4844 0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7642 -2.7726 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0073 0.6361 1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5672 -0.8550 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8825 -0.2490 1.7901 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5845 -0.2811 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4867 0.6887 -0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7446 -0.2042 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1492 0.0218 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7520 -2.0677 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5461 1.2359 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6515 -0.5526 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9731 0.7123 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8988 0.0710 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2204 1.3358 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4165 -2.4841 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1833 1.0153 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1293 0.2302 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1868 -1.1029 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9007 1.5659 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6936 0.7703 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5012 -0.5285 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9074 -0.6937 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4422 2.0724 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3247 -2.6258 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5904 -1.7752 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1842 -3.4506 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6799 -0.9336 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7847 0.2068 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6381 2.8308 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 14 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 19 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 28 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 +M END +> +27648 + +> +0.8 + +> +2 +8 +25 +4 +30 +26 +15 +29 +28 +6 +32 +19 +23 +5 +9 +17 +31 +22 +16 +14 +3 +13 +27 +7 +20 +18 +12 +10 +24 +1 +11 +21 + +> +23 +1 -0.08 +10 0.06 +11 0.12 +13 0.57 +14 0.66 +15 0.08 +16 0.08 +17 0.1 +18 -0.15 +19 0.06 +2 -0.08 +20 0.08 +27 0.15 +3 -0.08 +31 0.4 +32 0.4 +33 0.5 +4 -0.65 +5 -0.57 +6 -0.57 +7 -0.48 +8 -0.9 +9 0.3 + +> +5 + +> +11 +1 1 hydrophobe +1 12 hydrophobe +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 cation +1 8 donor +3 4 6 14 anion +6 11 15 16 17 18 20 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00006C0000000002 + +> +102.5016 + +> +55.879 + +> +10382601 240 18114750317463758568 +11640471 11 18410567396745569721 +12173636 292 18059000821760101244 +12236239 1 18262231247971106358 +12363563 72 11602829012001350529 +12500047 106 17917151701679857822 +12633257 1 15864366782150997817 +12788726 201 17758976091440695446 +12892183 10 17894920602673618473 +13140716 1 17676487263486642026 +13464514 151 16700916906756170610 +13583140 156 17603584170740107049 +13965767 371 18265894649053580665 +14223421 5 17096637708698118296 +14251757 17 13398331517059950460 +15209294 21 18262796393233499816 +15534591 1 18337114587166647458 +16945 1 17822567205526273662 +18186145 218 13830132801540965013 +19784866 170 17240480295458413420 +21524375 3 18335991951271471245 +21756936 100 17898307232142759996 +22149856 69 18054820320840800969 +23184049 59 18261108522007990220 +23382010 3 12966830326402229125 +23419403 2 17616527359402623254 +23493267 7 17632021956855687250 +23557571 272 17416699118161880172 +23558518 356 17685506741837182204 +23559900 14 17560533850170458380 +23598291 2 18334844048495311882 +238 59 12822425932698959309 +298252 57 18271535276932187410 +6992083 37 18261384585378714351 +77492 1 18262509420334250630 + +> +419.83 +7.4 +2.88 +2.18 +2.81 +0.84 +0.76 +-3.99 +-4.92 +0.94 +0.16 +-1.96 +0.42 +-1.01 + +> +806.45 + +> +264.8 + +> +2 +5 +10 + +$$$$ +27447 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + -0.4368 1.2732 1.0164 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3371 -2.5512 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1365 -2.0834 1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0687 0.1054 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4246 -0.5153 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2922 -0.5056 0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6150 -1.4062 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0509 -2.4041 -0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2603 -0.3003 1.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5855 -1.5645 0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8896 -1.7287 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2674 0.3985 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9657 2.2463 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1839 1.6808 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8981 -1.6842 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2610 2.7210 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3857 -0.0604 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9849 -1.4201 -0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4882 0.0052 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8713 0.9906 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5536 0.2892 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3350 2.3031 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0171 1.6017 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4078 2.6088 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6285 -0.4221 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4751 -2.3698 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5256 -1.0677 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7439 3.2506 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1870 2.3314 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1647 2.3213 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8919 3.5337 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5556 3.1410 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5808 -1.5967 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7577 -2.2996 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6728 -3.3443 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7899 -0.1889 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0356 0.7633 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0369 -0.4683 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8602 3.0873 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8496 1.8409 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7678 3.6310 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 15 2 0 0 0 0 + 4 17 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 33 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 38 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 39 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 41 1 0 0 0 0 +M END +> +27447 + +> +0.8 + +> +1 +4 +18 +15 +10 +13 +16 +19 +6 +14 +12 +22 +5 +3 +20 +8 +11 +21 +23 +17 +24 +2 +7 +9 + +> +33 +1 -0.45 +10 0.28 +11 0.58 +12 0.12 +13 0.37 +14 -0.28 +15 0.57 +16 0.14 +17 0.71 +18 0.47 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +27 0.37 +3 -0.57 +34 0.36 +35 0.36 +36 0.5 +37 0.15 +38 0.15 +39 0.15 +4 -0.65 +40 0.15 +41 0.15 +5 -0.57 +6 -0.39 +7 -0.65 +8 -0.99 +9 0.44 + +> +5.6 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 donor +1 8 cation +1 8 donor +3 4 5 17 anion +4 6 9 10 11 rings +6 1 6 9 12 13 14 rings +6 19 20 21 22 23 24 rings + +> +24 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00006B3700000001 + +> +68.8121 + +> +56.135 + +> +10498660 4 18270407225473517680 +10928967 22 11239737265792125508 +11370993 70 18335985354470892240 +12166972 35 18342454790894776154 +12633257 1 16732976592038885816 +12788726 201 17561092367106045129 +13583140 156 17022624186558906257 +13617811 41 18337941398953577493 +14251764 38 18336269037008331492 +14790565 3 18199479779350321537 +14931854 50 18342179985485798740 +15196674 1 18340771442302042601 +17492 89 18411708694517298626 +17959699 21 18410855451591026816 +17980427 23 18125421052405777818 +18186145 218 17895762789788411571 +18335252 114 17759238497268981789 +20511986 3 18340189852338451044 +20715895 44 18265892458578113425 +21033648 144 18259983751635537359 +21033648 29 16588025654565941645 +21049683 271 17326899981156983007 +21095088 737 18342461456204088417 +21864079 5 18339086960497339393 +22393880 68 18271539675390363228 +22749437 52 18409176527833142264 +23227448 37 18410296921290808917 +23557571 272 17632577128549684146 +23559900 14 17915739782505166482 +474 4 18113340838373277906 +508706 21 17604148116767479436 +56633871 153 8646498422716094545 +5895379 119 17986116214916559040 +6034566 193 17171829138709383604 +6328613 192 18042415793622317644 +633830 44 18265616490002476019 +67856867 119 18339635655818458178 +6786 2 13248953924626005931 +9709674 26 18270974465914567014 +9981440 41 18120094137944799578 + +> +459.34 +11.07 +3.16 +1.3 +0.66 +0.34 +-0.14 +4.38 +-2.61 +1.02 +0.15 +-0.39 +0.08 +-1.17 + +> +971.302 + +> +258.5 + +> +2 +5 +10 + +$$$$ +27400 + -OEChem-09031415243D + + 42 45 0 0 0 0 0 0 0999 V2000 + 1.9152 -3.6884 0.2670 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9285 0.5966 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2112 0.0603 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2690 -1.0037 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7505 1.4647 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0934 -0.2193 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3778 -0.7650 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8793 1.6088 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.9586 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5649 -1.5860 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8638 1.1172 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9062 0.0965 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4948 -1.2335 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6151 -2.0014 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0175 0.7848 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0121 -2.6769 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0226 1.9163 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7117 2.2353 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6507 -3.8686 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8708 3.0213 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7125 3.1822 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6891 -0.9977 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9860 -2.0201 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0565 2.2612 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1359 1.6920 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1755 -1.4970 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9912 -0.9463 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3120 2.6115 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4682 1.5385 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9002 -0.0353 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5240 0.4778 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4699 -1.0663 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6755 -1.8485 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8209 0.0629 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4601 1.7809 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6816 0.6706 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7376 -2.6135 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4035 1.8009 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3847 2.3732 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4509 -4.8299 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8798 3.7510 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3755 4.0407 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 17 2 0 0 0 0 + 10 14 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 18 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 37 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 +M END +> +27400 + +> +0.6 + +> +1 +4 +2 +3 + +> +27 +1 -0.08 +10 -0.05 +11 -0.14 +12 0.14 +13 0.18 +14 -0.14 +15 0.27 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.11 +2 -0.81 +20 -0.15 +21 -0.15 +3 -0.28 +37 0.15 +38 0.15 +39 0.15 +4 0.14 +40 0.15 +41 0.15 +42 0.15 +5 0.14 +6 0.02 +7 0.27 +8 0.27 +9 0.03 + +> +1.4 + +> +5 +1 2 cation +5 1 10 14 16 19 rings +6 2 3 4 5 7 8 rings +6 9 11 17 18 20 21 rings +7 6 9 10 11 12 13 14 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00006B0800000001 + +> +70.8442 + +> +25.399 + +> +11578080 2 16081919339524486926 +12035758 1 17543617643953720225 +12553582 1 18122337986930279886 +12633257 1 18113607980828000635 +12644460 14 18263383433441836497 +12788726 201 17038676231711644740 +13009979 54 17399195009671323482 +13140716 1 18410857702391513563 +13681431 1 18049183093246124966 +13965767 371 18336256903599340577 +14223421 5 18334296457439691665 +14790565 3 18411140225852272152 +14955137 171 18339368470224145954 +15906896 17 17541389367664774338 +1601671 61 18339361847310663890 +16752209 62 17329970903805081742 +16945 1 18127392476242404158 +17357779 13 17330813743754813301 +19591789 44 18409725167171427966 +20157964 124 18409722947127224677 +20510252 161 17693098873873917605 +20559304 39 18339370643298243005 +20600515 1 17174039917274184220 +20626108 58 11747209221250561889 +20739085 24 18267864987007319098 +20775438 99 13442798409863776214 +21524375 3 18118124911744005628 +21731228 192 18266457787821811801 +2255824 54 18411145714150004967 +23419403 2 16546601373316264736 +23558518 356 16964363539331332556 +23559900 14 18337959974549151131 +2748010 2 17620155804062409082 +3091708 16 8970606958107913895 +3380486 145 17835489684025286734 +3610482 184 16740044416081627316 +458136 41 18339379542433602593 +59444896 2 12997695667004829216 +6287921 2 18413386540280362555 +6438718 38 17191244430769817806 +6442390 28 18053685825606690867 +6786 2 17183691709362980880 +7097593 13 18269834212358967995 +7364860 26 18339930324559921629 +81228 2 17112972963946993116 + +> +431.04 +5.75 +4.61 +1.38 +8.88 +2.2 +0.22 +-2.38 +2.63 +-4.67 +-1.39 +-0.44 +-0.18 +-0.7 + +> +932.147 + +> +237.8 + +> +2 +5 +10 + +$$$$ +26934 + -OEChem-09031415243D + + 24 24 0 1 0 0 0 0 0999 V2000 + 1.4631 -0.7792 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4346 0.6147 0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1149 0.3433 -0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0500 0.4124 0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3482 0.1874 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0069 -0.8631 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8786 -1.0839 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1228 1.3193 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2266 -1.2278 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4708 1.1752 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0226 -0.0983 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2464 1.2391 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7665 1.2612 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7436 -0.8120 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0313 -0.9946 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2292 -1.7599 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2824 -1.9821 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7005 2.3144 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4879 1.4567 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7143 -0.1551 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9447 -0.7225 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6560 -2.2192 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0906 2.0547 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0719 -0.2103 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 +M END +> +26934 + +> +0.4 + +> +3 +1 +2 +4 +5 + +> +18 +1 -0.68 +10 -0.15 +11 -0.15 +17 0.15 +18 0.15 +19 0.36 +2 -0.99 +20 0.36 +21 0.4 +22 0.15 +23 0.15 +24 0.15 +3 0.42 +4 0.27 +5 -0.14 +7 -0.15 +8 -0.15 +9 -0.15 + +> +2 + +> +5 +1 1 acceptor +1 1 donor +1 2 cation +1 2 donor +6 5 7 8 9 10 11 rings + +> +11 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000693600000003 + +> +23.7938 + +> +25.374 + +> +10857977 72 18272651285587233041 +11031198 65 16702308948786013588 +12897270 3 9583511049030912328 +12932764 1 17967534545088938148 +13839132 238 18129948858020467805 +15076042 46 18264478486450278768 +15219456 202 17989214711265455078 +15775835 57 18261111842065397513 +16945 1 18131069359401085861 +20201158 50 17917713500075719309 +20645464 45 18131072614796333743 +20653085 51 13686295811545134555 +20871998 184 18129102393223619559 +21040471 1 18193566575365885045 +22445834 79 17967806111570738098 +23235685 24 17775564238822151000 +23402539 116 18271512166098081805 +23552423 10 17896888866078868837 +2748010 2 18122358886841931343 +3248919 1 18059571356478177873 +369184 2 18260821596955222817 +5084963 1 18058746705682802965 +75552 356 18335982064161660915 + +> +215.52 +4.63 +1.33 +1.04 +0.89 +0.03 +0.09 +-0.26 +-0.93 +-0.51 +-0.09 +0.6 +0.22 +-0.22 + +> +438.886 + +> +125.7 + +> +2 +5 +10 + +$$$$ +26879 + -OEChem-09031415243D + + 26 28 0 1 0 0 0 0 0999 V2000 + -3.3517 1.4325 -0.3950 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0554 -0.7198 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7955 0.7336 -1.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7739 -1.3466 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0255 -0.5086 -0.7737 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1691 -0.8449 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9268 0.4512 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2501 0.0894 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4237 -0.1825 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6639 0.9875 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4771 -1.0510 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9556 1.2887 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7687 -0.7497 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0079 0.4202 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8029 -2.4066 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3702 -1.2406 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0844 -1.0685 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8791 -0.5178 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5304 -1.8759 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8665 -0.4424 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8968 0.4957 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8601 1.6745 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3030 -1.9665 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1417 2.1981 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5882 -1.4263 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0135 0.6543 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 +M END +> +26879 + +> +0.6 + +> +1 +2 + +> +19 +1 -0.37 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +2 -0.79 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +3 -0.7 +4 0.37 +5 0.39 +6 0.37 +7 0.64 +8 0.23 +9 -0.14 + +> +2 + +> +4 +3 2 3 7 cation +5 1 2 6 7 8 rings +5 2 3 4 5 7 rings +6 9 10 11 12 13 14 rings + +> +14 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000068FF00000001 + +> +43.1734 + +> +20.516 + +> +10608611 8 18412258441350199332 +11132069 177 18113620075624502557 +11471102 20 18131630071840004852 +12119455 92 18060134323769620303 +12251169 10 18334858358888186941 +124424 183 18412540977294244622 +12500047 106 18113613444121170447 +12932764 1 18341894099556166590 +13296908 3 18334012795860267318 +13581323 91 17603584131863640990 +13675066 3 18409451383811192379 +13705890 14 8430315736333158526 +13922767 16 18202561757143791760 +14943859 89 16056880242924395839 +15219456 202 18412825776522920934 +15309172 13 17989488519514760246 +15653759 3 18260548922134438576 +16945 1 18335422425559550655 +17844478 74 18408040706287900484 +18175812 5 18409731768019216879 +18186145 218 17775570831628475454 +19049666 15 18193556662238442062 +19107657 47 17917991654942477121 +19422 9 16443070495198452626 +200 152 17704063011074785367 +20279233 1 18410011030903238047 +20361792 2 15357693127936336967 +20528008 55 18411416224228150559 +20645464 45 18411700989207864791 +20645477 70 17988076678108000958 +20715346 28 18409730664049039463 +21065199 12 18409167722701357610 +21501502 16 18198336467181525062 +22485316 2 12396301473716496297 +22854114 59 18343303677847359955 +23402539 116 18335133216291056983 +23559900 14 18115028489837770950 +351380 180 18342735204851079457 +42 15 17968094201060880386 +449060 50 18412263977742333524 +474 4 16414048967762146592 +53812653 166 18335419028261544242 +69090 78 18272085019972196671 +74978 22 15984810601656053480 +77492 1 15841549656615768294 +90316 7 16877937201065992837 + +> +282 +7.86 +1.39 +0.98 +0.25 +0.13 +-0.02 +0.96 +-1.6 +0.03 +-0.07 +0.18 +0.03 +0.98 + +> +595.445 + +> +161.8 + +> +2 +5 +10 + +$$$$ +26757 + -OEChem-09031415243D + + 31 31 0 1 0 0 0 0 0999 V2000 + -2.0759 -0.1101 -0.2416 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7117 0.1461 0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2983 -0.4049 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5554 1.6500 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7388 -0.2250 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0500 0.3942 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2732 -1.5396 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4121 0.9294 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3614 -1.2176 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7427 1.0957 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6921 -1.0512 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3829 0.1054 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4193 0.1944 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5426 0.0331 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5388 -0.3558 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1439 0.0670 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1761 -1.4802 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1226 2.0142 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8422 2.2293 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4753 1.9171 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9280 -0.0814 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9723 1.4755 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7486 -1.8806 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3150 -1.8002 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9576 -2.1492 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9273 1.7038 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8317 -2.1206 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2811 1.9955 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1903 -1.8219 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4191 0.2348 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5388 -0.1105 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 3 0 0 0 0 + 14 31 1 0 0 0 0 +M END +> +26757 + +> +0.6 + +> +13 +10 +9 +16 +6 +22 +19 +14 +23 +15 +18 +26 +17 +1 +21 +7 +27 +8 +24 +4 +12 +3 +20 +2 +28 +11 +25 +5 + +> +19 +1 -0.81 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.2 +14 -0.18 +2 0.27 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.14 +30 0.15 +31 0.18 +5 -0.14 +6 0.47 +7 0.27 +8 -0.15 +9 -0.15 + +> +4 + +> +3 +1 1 cation +1 14 hydrophobe +6 5 8 9 10 11 12 rings + +> +14 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000068850000000D + +> +38.0299 + +> +15.223 + +> +11132069 177 18059858376120400774 +11401426 45 18202561766224343197 +11471102 20 18259987076119448596 +12236239 1 18411136943979708678 +12251169 10 18410292506111953342 +12815109 37 18412260636183742401 +13675066 3 17676210177950695997 +13760787 19 18336549416625580158 +14123238 8 18186802482852856933 +15242433 33 18409731776445744375 +15375462 189 18408320003526216730 +17834072 33 18339078293659517719 +17834076 25 18413389843104535686 +18186145 218 17676482865192496270 +19050596 39 18409726287862571050 +200 152 18334853900749108869 +20279233 1 16660651747280510267 +20559304 39 18412266099877995480 +20645477 70 18114460072064083394 +21267235 1 18409738326629599314 +22485316 2 18186521020819239419 +23048698 100 18334861606010056912 +23402539 116 18201430364438131349 +23557571 272 17489597722773676472 +23559900 14 18408325492963951778 +26918003 58 17821729442064031312 +300161 21 18410567418251963732 +42 15 17821449045234907335 +5374978 207 18412822478062040280 +537710 114 18343304772942987009 +69090 78 18113054947954201571 + +> +283.13 +10.07 +1.35 +0.86 +7.15 +0 +-0.01 +-0.1 +0.88 +-0.48 +0.03 +-0.19 +0.01 +-0.71 + +> +569.553 + +> +166.7 + +> +2 +5 +10 + +$$$$ +26596 + -OEChem-09031415243D + + 35 36 0 0 0 0 0 0 0999 V2000 + 5.4494 1.0235 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4993 -0.9825 -0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8900 1.0886 0.5755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5594 -0.8918 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2151 0.8243 0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9516 -0.1930 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6965 0.3437 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5026 -0.4282 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2482 0.3298 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1689 0.6179 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5873 0.6066 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1959 -0.9017 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0872 -1.6747 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7373 -1.9300 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9425 0.3153 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8926 1.1873 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3873 0.1693 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7333 0.4957 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4211 -1.1248 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0574 0.5115 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6203 -0.3771 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2180 1.2688 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6623 -0.3095 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2507 1.3264 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8966 1.5798 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8124 -2.4679 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4246 -2.9016 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9419 2.0484 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8555 0.4901 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4431 2.1340 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9438 1.3741 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3145 1.7880 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9798 -0.3587 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4783 1.2797 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7464 0.2087 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 9 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 15 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 +M END +> +26596 + +> +0.8 + +> +1 +16 +17 +13 +24 +8 +6 +12 +15 +9 +11 +20 +7 +21 +5 +4 +19 +3 +18 +23 +2 +22 +14 +10 + +> +20 +1 -0.43 +11 -0.15 +12 0.23 +13 -0.15 +14 -0.15 +15 0.25 +17 0.78 +18 0.28 +2 -0.57 +25 0.15 +26 0.15 +27 0.15 +28 0.27 +3 0.03 +32 0.37 +4 -0.57 +5 -0.49 +6 0.14 +8 -0.14 +9 -0.15 + +> +6 + +> +6 +1 16 hydrophobe +1 2 acceptor +1 3 donor +1 5 donor +5 3 4 9 12 15 rings +6 8 9 11 12 13 14 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +000067E400000001 + +> +26.2535 + +> +30.589 + +> +10014705 185 18339081600230298362 +106641 1 11963400643590943125 +11315181 36 17846505876250705344 +11401426 45 18273497892075947314 +117890 112 17385723578148034613 +12011746 2 18343584040306409993 +12236239 1 17895194437277575042 +12670543 26 18201157663836857229 +13257819 101 17822279147029571095 +13533116 47 17703510987407934198 +1420 363 9367348141178940584 +14350574 20 11383831571477816859 +14729087 3 17894344475939809589 +14911166 2 18202282515708278689 +15048467 5 16660362580196869709 +15099037 51 18413108376902421377 +15527383 91 11891338647290612599 +17834072 8 18343022198459637476 +17834076 25 15936410048050879865 +187816 3 17632297878318391163 +200 152 16702305650419786011 +20281389 69 17385438800489426453 +21029758 11 17917714612377628857 +21150785 3 15985383408612419984 +21521239 73 17489583438007706783 +21637258 2 13686289163468717973 +2215653 11 17918000473058910070 +22224240 67 13406795540886631441 +23035841 295 10735877270406904053 +23402539 116 18131068259578156957 +23402655 69 18200869592280899285 +23559900 14 17917426592361194144 +2838139 119 17967526883553253805 +293599 30 18335420170997099659 +300161 21 18412824716214664018 +3009799 131 18273493472554846657 +3014965 18 18261670355354914850 +335352 9 18413390955859924076 +34934 24 18410008844891822778 +3545911 37 18412830204518321018 +3759504 43 18041000678432275771 +4072396 5 18340194216209872874 +57003041 33 18413107243326655729 +59755656 215 18340492179634416214 +59755656 520 18113330934353481131 + +> +343.75 +15.58 +1.42 +0.86 +1.96 +0.53 +0.05 +-7.31 +5.15 +-0.47 +0.16 +-0.77 +-0.12 +0.77 + +> +720.18 + +> +196.3 + +> +2 +5 +10 + +$$$$ +26533 + -OEChem-09031415243D + + 32 33 0 1 0 0 0 0 0999 V2000 + 1.7351 0.7442 1.3813 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4738 -0.6696 2.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1415 -1.8055 0.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3786 -0.4688 -0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1750 -0.6009 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0040 0.6429 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9839 0.9604 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3957 -0.0854 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2739 1.1198 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7813 0.5422 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1191 -2.2352 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1950 1.3590 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6944 -3.5939 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3113 2.1624 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7073 1.9283 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8609 -1.4585 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5188 -0.7722 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5674 0.4580 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3808 1.5188 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7193 0.1492 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5394 1.8746 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0119 1.2204 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6476 2.0181 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5746 -1.7909 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6718 -2.3467 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9666 -1.5488 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7612 1.3792 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2155 -3.5719 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9085 -4.3550 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4137 -3.9076 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8037 2.8703 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5222 2.3946 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 +M END +> +26533 + +> +0.6 + +> +1 +21 +6 +3 +17 +15 +5 +4 +18 +13 +2 +19 +11 +10 +16 +12 +9 +20 +14 +8 +7 + +> +15 +1 -0.08 +10 -0.14 +11 0.27 +12 -0.15 +14 -0.15 +15 -0.11 +2 -0.57 +24 0.36 +27 0.15 +3 -0.9 +31 0.15 +32 0.15 +4 0.51 +8 0.45 +9 0.06 + +> +4 + +> +5 +1 2 acceptor +1 3 cation +1 3 donor +5 1 10 12 14 15 rings +6 4 5 6 7 8 9 rings + +> +15 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000067A500000001 + +> +20.6333 + +> +25.371 + +> +1 1 18411976962215340382 +12423570 1 11611180988425547969 +12716301 132 16444198508387674797 +13024252 1 15432539173693430557 +13132413 78 17695361273830796504 +13299463 15 13542189436684530721 +14181834 199 17843946070851313991 +14817 1 10173714927919364931 +15490181 8 18336815472474467215 +15775835 57 17989208165693598033 +15852999 172 18187916313775107665 +15906896 17 17753598345756698179 +16945 1 18196354953601205925 +19765921 60 17775279525503415881 +20511035 2 17750216153790600348 +21296965 12 18114454681990630405 +21524375 3 18042947934651522861 +21947302 44 18114454561789581261 +23419403 2 17682439933181534962 +23526113 38 17825393976907231403 +23557571 272 17046828002652418140 +2748010 2 18263373627851969740 +305870 269 18342451534745225340 +3250762 1 18261691297857933003 +68419 9 16988849328379202635 +7364860 26 18271235011241292247 +81228 2 17334786769182363586 + +> +301.69 +3.72 +3 +1.62 +0.81 +3.1 +0.35 +-2.1 +-0.11 +-2.94 +-0.55 +0.6 +-0.18 +0.2 + +> +611.919 + +> +177 + +> +2 +5 +10 + +$$$$ +26098 + -OEChem-09031415243D + + 42 44 0 1 0 0 0 0 0999 V2000 + -0.0741 -2.7756 -1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1742 0.6456 -0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1256 -0.4754 -0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8342 0.5384 -0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7940 2.1129 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4173 2.7934 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9148 -1.4033 -1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7791 -2.3058 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4417 -1.6822 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1080 0.0503 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4695 -0.1996 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4458 1.8258 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4608 -2.1397 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7759 1.1119 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4885 -1.1568 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3468 -3.0226 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0975 1.4464 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8022 -0.8105 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1073 0.4892 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7248 3.6198 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9690 3.1751 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8820 -1.8371 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1415 -1.5276 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8380 -2.0772 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6256 -3.3527 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4165 -2.3996 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6054 -1.1012 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2874 -2.1783 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2094 -4.0796 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4036 -2.7714 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1003 -2.8885 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3459 2.4597 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1259 0.7711 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1500 4.5506 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4830 3.1079 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7904 3.8708 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3962 4.0034 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0129 3.4899 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9442 2.3377 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2424 -1.9290 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5167 -2.8137 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7293 -1.5744 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 12 2 0 0 0 0 + 5 14 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 32 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 +M END +> +26098 + +> +0.6 + +> +1 +6 +4 +5 +3 +2 + +> +22 +1 -0.57 +10 0.57 +11 0.12 +12 0.56 +14 0.18 +15 -0.15 +17 -0.15 +18 -0.14 +19 -0.15 +2 -0.57 +20 0.37 +21 0.37 +22 0.14 +28 0.15 +3 -0.18 +32 0.15 +33 0.15 +4 -0.12 +5 -0.63 +6 -0.79 +7 0.12 +9 0.57 + +> +3.2 + +> +7 +1 1 acceptor +1 16 hydrophobe +1 2 acceptor +1 7 anion +5 3 4 7 9 10 rings +6 11 14 15 17 18 19 rings +6 3 4 5 11 12 14 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000065F200000001 + +> +66.8161 + +> +35.641 + +> +10090160 65 17904759230603471085 +10967382 1 18126855017252408461 +1100329 8 18196090173647794934 +11578080 2 17604695677979537076 +12553582 1 18196664986200511679 +12633257 1 18267030449271178843 +12788726 201 17830186705406505706 +13083527 12 18269535261113045295 +13140716 1 17980193411712182946 +14022347 108 17762652515079684695 +14081887 123 17692239743028947306 +14178342 30 17985832527936979179 +14787075 74 18113901537948887938 +14790565 3 18268726067810854708 +15475509 35 17532397338841237419 +16945 1 18341898553373663214 +17780758 139 17322930271797619994 +19591789 44 18053957413162439437 +20600515 1 18055067657956004424 +20645476 183 17397270906750525436 +20645477 70 18340490079711802527 +21033648 29 16987705793315966323 +21421861 104 18118419353358377851 +21524375 3 18053951928505312388 +21650355 55 17976809896342328826 +2255824 54 18337118980681093700 +2334 1 18341619165856553460 +23366157 5 18260835937914607021 +23419403 2 17972004042781434892 +23557571 272 17698161746973409582 +23558518 356 17618216652140033166 +23559900 14 18273219673064339679 +25265897 201 10875727646131385218 +2748010 2 18198624341485303772 +33824 294 18197219367836615143 +350125 39 18270130126958153597 +3759504 43 17396143898773547908 +3886686 26 16173392934536092515 +43471831 8 18123748922679019713 +4409770 3 17467340132724971589 +484985 159 16162688171222490346 +5104073 3 18341342167196037083 +58807428 26 17980180209125484616 +5902787 121 18338239254333603275 +5939293 188 18271530805649582181 +7364860 26 18272657882335532141 +81228 2 17549273527255332329 +90316 7 17976537217426887888 +9841814 1 18410019818770550011 +9999458 23 18189901009614872660 + +> +421.09 +6.77 +4.25 +1.27 +6.77 +2.19 +-0.43 +-3.88 +-1.67 +-3.89 +-0.73 +-1.32 +-0.47 +-1.21 + +> +902.173 + +> +232.9 + +> +2 +5 +10 + +$$$$ +26070 + -OEChem-09031415243D + + 21 22 0 1 0 0 0 0 0999 V2000 + 3.5193 0.8667 -0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2911 -0.1163 0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2806 0.1425 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0852 -1.2502 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1653 -0.0254 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7901 1.2207 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9047 -1.1866 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1541 1.3056 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2687 -1.1015 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8934 0.1445 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5779 0.1893 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8944 0.3418 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8582 -1.6834 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6522 -1.9613 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2508 0.5887 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8675 0.6322 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2233 2.1314 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4530 -2.1724 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6405 2.2757 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8460 -2.0057 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9557 0.2106 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 +M END +> +26070 + +> +0.4 + +> +1 +2 +3 + +> +21 +1 -0.88 +10 -0.15 +11 0.1 +12 0.1 +13 0.1 +14 0.1 +15 0.36 +16 0.36 +17 0.15 +18 0.15 +19 0.15 +2 -0.07 +20 0.15 +21 0.15 +3 0.06 +4 -0.2 +5 -0.03 +6 -0.15 +7 -0.15 +8 -0.15 +9 -0.15 + +> +1.6 + +> +3 +1 1 cation +1 1 donor +6 5 6 7 8 9 10 rings + +> +10 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000065D600000001 + +> +25.5056 + +> +15.223 + +> +12897270 3 18412828014301082924 +12932764 1 17489297598916772867 +13024252 1 17676490562069062531 +14325111 11 18410012091765272393 +14390081 3 18409167714269834168 +15310529 11 18343300357684808822 +15775835 57 18261679177090808964 +16945 1 18341886416001812827 +20201158 50 18202281402958464006 +20653085 51 18192441779023011913 +20871998 184 18201443635565614991 +21040471 1 18196363724219745625 +21293036 1 18408595981429890245 +23552423 10 18263360296068170275 +29004967 10 15913321377551398563 +3248919 1 17916863517442056106 +369184 2 9079108951828047519 +5084963 1 18268424629455945171 +528716 315 18338244854722790740 +6333449 129 18341610446930595417 +7364860 26 18341046299293559626 + +> +200.81 +4.73 +1.43 +0.7 +1.86 +0.03 +-0.01 +-0.6 +0.71 +-0.31 +0 +0.07 +0 +-0.14 + +> +419.754 + +> +114.2 + +> +2 +5 +10 + +$$$$ +25295 + -OEChem-09031415243D + + 40 41 0 1 0 0 0 0 0999 V2000 + -5.7558 0.7334 -1.2834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6064 0.1547 0.5896 N 0 0 3 0 0 0 0 0 0 0 0 0 + 3.4787 2.4152 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8042 -2.1700 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2921 1.3154 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7620 1.2595 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4791 0.3526 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9683 -1.1421 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8013 0.4483 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3589 2.4575 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8858 2.3740 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2676 1.6884 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5401 -0.7049 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4847 -1.3126 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4941 1.7770 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7665 -0.6164 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8481 -2.5929 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2435 0.6246 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1686 -3.4000 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6901 -3.6619 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1152 1.3793 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8568 2.2356 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8280 1.2680 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2447 0.3330 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3077 1.2667 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5094 -0.4445 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3646 2.7819 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6007 1.4977 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0417 3.2087 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4111 3.2701 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4034 1.4937 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9788 2.3642 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6937 2.5932 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1808 -1.6769 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6021 -0.5053 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8531 2.7506 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3398 -1.5228 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2495 -2.7586 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0248 -4.1992 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9654 -4.6686 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 38 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 +M END +> +25295 + +> +0.8 + +> +1 +57 +94 +37 +50 +85 +69 +58 +97 +39 +89 +51 +71 +42 +35 +60 +30 +68 +25 +92 +70 +12 +93 +95 +46 +40 +80 +76 +65 +43 +103 +36 +67 +27 +87 +83 +28 +98 +56 +63 +100 +101 +107 +3 +66 +78 +108 +102 +74 +73 +38 +82 +32 +99 +86 +15 +52 +90 +33 +10 +49 +61 +19 +81 +59 +53 +47 +88 +8 +16 +54 +24 +55 +84 +21 +26 +44 +48 +96 +29 +14 +106 +18 +79 +105 +34 +9 +11 +6 +23 +77 +75 +41 +5 +62 +104 +20 +22 +45 +72 +91 +2 +64 +17 +31 +4 +7 +13 + +> +28 +1 -0.18 +10 0.27 +11 0.27 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.18 +19 0.16 +2 -0.84 +20 -0.15 +3 -0.81 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.62 +40 0.15 +5 0.37 +6 0.27 +7 0.51 +8 0.41 +9 -0.14 + +> +6 + +> +5 +1 2 cation +1 3 cation +1 4 acceptor +6 4 8 14 17 19 20 rings +6 9 12 13 15 16 18 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000062CF00000001 + +> +65.3521 + +> +25.372 + +> +105312 117 18118979211405214940 +10764073 3 15723847937959044512 +10871710 139 16099968235206736196 +11370993 70 18339080500966882684 +121448 382 18128538369253625628 +12553582 1 17691985764396104651 +12730499 353 18409456894871346905 +12788726 201 17324087417601374970 +13052359 8 18052255386796308706 +13083527 12 18194667186468391754 +13257819 101 17604410981661296732 +13257819 37 18120390996998297188 +133893 2 18197236770901648386 +13681431 1 18054796083216274202 +13968360 50 18339068363331178022 +14178000 22 18267581506333654384 +15163728 17 18042424541267867716 +15502722 9 18412830157252451693 +15842332 3 17702396043920193441 +16752209 62 17909263925553289338 +167882 2 18410018724054614014 +20197701 30 18341045328562008592 +20554085 129 17987214768487417520 +20567600 347 18411419552732995814 +20600515 1 17333068846640702064 +20645477 70 18342171121253047911 +20671657 53 17908422459380980979 +21033648 29 13624350456187239869 +21054139 6 18057589053219943557 +21344244 246 18202289070208687830 +21452121 199 17985255279604640091 +21521239 73 17846784014027329812 +21524375 3 18337955717967750080 +22182313 1 18041862657030318515 +2255824 54 18268150864056735755 +22907989 373 17545908360550003092 +23114952 82 18337110055918316213 +23366157 5 18189338978584037826 +23557571 272 17313968384404789107 +23559900 14 18269546140133253091 +23598288 3 17538573501659741176 +23598291 2 17986402092066202721 +25147074 1 17774167777898942225 +26353 1 17691146841492613438 +266924 1 17774454762923191265 +298252 57 18263643038455703848 +3060560 45 18341890839855629076 +312423 11 18058734585781050401 +4017518 198 18202004357385857086 +4280585 95 17910398277792779646 +4409770 3 17904762537275316330 +474229 33 18194404626295699907 +5262128 65 17842854225988412271 +53777708 50 18128255593487783289 +58051976 378 18411415107505109089 +6025842 7 18412255117504123599 +6138700 20 18340215068993506574 +633830 44 17558861530901306096 +7364860 26 18341331080809233514 +81228 2 17118596420604795402 +81539 233 18410011052525598638 +9709674 26 18339078177806300539 +9981440 41 18334574697831113243 + +> +398.52 +8.9 +4.01 +1.32 +8.07 +2.93 +-0.21 +-7.09 +-3.1 +-5.79 +-0.67 +-0.12 +0.14 +0.31 + +> +819.858 + +> +230.7 + +> +2 +5 +10 + +$$$$ +24733 + -OEChem-09031415243D + + 62 65 0 1 0 0 0 0 0999 V2000 + -0.7048 -2.1174 -0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9846 -1.3326 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2589 1.5643 -0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6497 -0.5834 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9859 -2.4707 1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2945 1.3135 -0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0946 1.5856 0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6795 -0.1744 0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1943 0.6836 -0.1493 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1171 -0.5239 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.1105 0.4922 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3415 2.2790 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4221 1.2594 0.5889 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6813 2.9889 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8622 -0.7690 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7544 1.9504 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5339 -1.1075 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1856 2.7837 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5496 -1.9465 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5830 0.1984 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3470 0.8236 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1679 -0.4521 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0214 -2.2698 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9792 -1.2223 0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7467 0.8891 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4079 -0.3525 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3479 -1.6857 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6379 -1.8039 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2501 1.4866 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0255 1.3725 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7072 -0.3087 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0137 0.3809 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1038 3.3091 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3149 2.2474 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4208 0.9306 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2488 3.6788 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5109 3.4128 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8766 -0.9485 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5773 -1.4584 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4581 2.6215 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8502 2.1572 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7619 3.3240 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4725 3.2049 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3750 -2.0481 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9420 -2.7193 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2173 0.9145 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7731 0.3497 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5972 1.8436 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1407 0.1659 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4371 0.5392 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8409 0.5157 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5305 -1.2136 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1751 -0.6183 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1718 -2.3657 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2500 -3.2487 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9970 -1.4377 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7495 -1.2085 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5658 -0.1999 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6158 -0.6769 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2540 -0.9195 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4335 -1.9200 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1828 -2.6857 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 2 0 0 0 0 + 2 24 1 0 0 0 0 + 2 59 1 0 0 0 0 + 3 25 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 27 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 57 1 0 0 0 0 + 26 58 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 28 62 1 0 0 0 0 +M END +> +24733 + +> +0.8 + +> +1 +14 +12 +10 +2 +11 +3 +17 +13 +16 +7 +15 +8 +9 +5 +4 +6 + +> +15 +1 -0.57 +13 0.06 +15 0.06 +17 0.45 +2 -0.68 +24 0.28 +25 0.45 +26 0.34 +27 0.66 +28 0.06 +3 -0.57 +4 -0.43 +5 -0.57 +59 0.4 +8 0.06 + +> +6 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 5 acceptor +5 7 9 13 14 18 rings +6 10 11 19 20 23 24 rings +6 6 7 8 9 15 17 rings +6 6 8 10 11 12 16 rings + +> +28 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000609D00000001 + +> +83.1783 + +> +45.765 + +> +10319926 262 18271795796663312544 +10366900 7 13551465990792443717 +10622 236 17341512400453537887 +10939801 23 18341888633159771730 +11456790 92 17988656207463100603 +11524674 6 16845569816158595167 +11578080 2 13038358986479839171 +12107183 9 18269562650056539873 +12166972 35 18040720281349580956 +12236239 1 18186804681586351988 +12403259 226 18340198700103391297 +12422481 6 17561088003113011759 +12760667 363 18413668019720585699 +13009979 54 18260275148082160357 +13073987 5 18412543236774661824 +13140716 1 18054788657249350899 +13288520 33 18411136913788525397 +13533116 47 18336828688690165256 +13685833 64 18410012139685314938 +13782708 43 17967528008217610355 +13862211 1 18343017822215088479 +14251764 18 18343303682574856884 +14341114 176 18335703892231273625 +14347332 77 18408602548108052516 +14420673 8 18411420591946568755 +14955137 171 18412824698480926576 +15042514 8 18340768148252348912 +15183329 4 18412263926455862246 +15196674 1 18269272533858576737 +16120349 21 18272097054100924818 +16728300 4 18265321816486328422 +17492 89 18195804291676104779 +1813 80 17676198070870860324 +19591789 44 18412260666058524832 +1979834 28 17275112721521498510 +20028762 73 18059854021224763927 +21130935 74 18201719612646674083 +21150785 3 16153432753201723054 +21267235 1 18410579478741806874 +21279426 13 18336256881981481748 +21365058 113 17312828203257194196 +21682296 61 18413674599447186731 +22223350 30 17558537256422698555 +23402539 116 18131061615496157572 +23522609 53 18123504732245762889 +23559900 14 18339353179734819105 +3004659 81 18260547819182301264 +335352 9 18412259506892446773 +3383291 50 18408600375129687458 +350125 39 18412266168255009601 +3680242 22 18342746259716818521 +46194498 28 16950843717165225780 +465052 167 18342741832096185692 +5104073 3 18059297664182759417 +54039377 194 18410297983018584950 +559249 180 18339638936661645553 +59755656 215 18410292480194943903 +6081469 158 18187356654584267719 +6138700 20 18411138000605317786 +636775 8 18270127817146749422 +9981440 41 17256237671522055520 +999808 66 18187375328395416419 + +> +546.88 +15.65 +2.99 +1.11 +15.23 +0.72 +-0.25 +-12.56 +2.53 +1 +0.43 +-0.38 +-0.19 +-0.29 + +> +1157.937 + +> +303.2 + +> +2 +5 +10 + +$$$$ +24360 + -OEChem-09031415243D + + 42 46 0 1 0 0 0 0 0999 V2000 + -4.8249 -0.7324 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9318 2.2270 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6047 -3.4119 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3765 1.2946 1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0735 -1.6835 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2954 1.0210 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2782 1.1371 0.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1663 0.1245 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1948 -0.3262 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4538 -1.1872 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1768 -2.4701 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7849 0.5804 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2215 -1.4046 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6396 -0.1463 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3507 -2.2121 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5579 1.6800 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8643 -1.6656 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5692 0.5819 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5933 -1.4924 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6568 2.7230 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3351 -0.3008 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6419 0.9414 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7387 -0.3245 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3974 2.1079 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4649 0.8617 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7941 2.0773 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2062 -3.0473 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2021 -3.1327 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5702 1.6424 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8397 0.8744 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6542 2.1547 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1548 -1.8894 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9804 -2.5822 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0815 -2.4613 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6365 2.2874 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4593 3.5259 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7365 3.1878 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7008 1.8668 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2774 -1.2687 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8985 3.0743 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5504 0.8369 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3555 3.0061 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 18 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 14 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 40 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 41 1 0 0 0 0 + 26 42 1 0 0 0 0 +M END +> +24360 + +> +0.6 + +> +1 + +> +30 +1 -0.43 +10 -0.12 +11 0.44 +12 -0.15 +13 -0.14 +14 0.34 +15 0.62 +17 0.42 +18 0.66 +19 -0.15 +2 -0.68 +22 0.31 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +29 0.15 +3 -0.57 +34 0.15 +38 0.4 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +42 0.15 +5 -0.47 +6 -0.62 +7 0.48 +8 -0.14 +9 0.08 + +> +1.8 + +> +11 +1 2 acceptor +1 2 donor +1 20 hydrophobe +1 3 acceptor +1 4 acceptor +1 6 acceptor +5 5 9 11 13 14 rings +6 1 7 8 10 17 18 rings +6 21 22 23 24 25 26 rings +6 5 8 9 10 12 15 rings +6 6 13 14 19 21 22 rings + +> +26 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00005F2800000001 + +> +76.843 + +> +56.072 + +> +10 15 18113903762056060481 +10411042 1 17619066574228572519 +11595378 159 17095792248881600820 +12107183 9 17906453221444656226 +12236239 1 17989489619437610474 +12390115 104 18272386260213985921 +12403259 118 17313392201404252877 +12403259 415 18334580088009924333 +12422481 6 17530961346216070092 +12788726 201 17059785403234571032 +13140716 1 17905335378954820491 +13583140 156 16732971033907930813 +13785724 45 17978507534708903226 +14790565 3 18412269436624602896 +15042514 8 18120659290874201283 +15196674 1 18411700997961433482 +18608769 82 18339644567918035659 +20645477 56 18410294726383152971 +21033648 29 18337378392358453552 +21236236 1 18341893043221090879 +21267235 1 18339088176347916038 +21279426 13 18341616984746552582 +21315764 268 18337104678693315924 +21421861 104 17968928696744348106 +21709351 56 18411414029737382516 +21859007 373 17606105187598940988 +23227448 37 18411981398858690958 +23559900 14 18201440217178049942 +2838139 119 18410283705919357260 +335352 9 18412265017973641630 +350125 39 18339081604530572793 +3545911 37 18412547621872512584 +3680242 22 18336543829416518970 +4073 2 18115311219630688986 +4214541 1 18411418444836999344 +5104073 3 18408601487657397442 +59755656 215 18341901771132414550 +633830 44 17916030045084724141 +7808743 9 18411134779300451922 +9981440 41 18335420196598748690 + +> +501.63 +13.91 +3 +0.84 +9.25 +0.61 +0.08 +-8.33 +-0.73 +-1.56 +0.44 +-0.99 +-0.42 +0.6 + +> +1142.828 + +> +259.5 + +> +2 +5 +10 + +$$$$ +24066 + -OEChem-09031415243D + + 28 29 0 1 0 0 0 0 0999 V2000 + 1.6938 -0.0724 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1643 2.2717 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6610 -2.3653 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4879 -0.3975 0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8950 -0.4961 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1535 1.4226 -0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8000 -1.0051 0.3218 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4305 -1.4064 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9024 -1.2949 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9551 -0.1025 0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1379 1.2235 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5534 0.9665 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6858 -1.1501 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7059 1.6138 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9414 0.7920 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7228 -1.8758 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1679 -0.7079 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1297 -2.4071 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2265 -2.1970 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5307 -1.1867 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7435 -0.2214 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3278 1.4249 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0866 1.2324 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3682 1.5270 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 2.6779 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2898 3.1025 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2224 2.4205 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0221 0.9011 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 15 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 +M END +> +24066 + +> +0.6 + +> +1 +6 +12 +8 +10 +4 +9 +2 +3 +5 +11 +7 + +> +18 +1 -0.56 +10 0.28 +11 0.28 +12 -0.04 +13 0.84 +14 -0.14 +15 0.49 +2 -0.68 +24 0.15 +25 0.15 +26 0.4 +27 0.4 +28 0.4 +3 -0.57 +4 -0.47 +5 -0.66 +6 -0.85 +7 0.58 + +> +3 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 5 donor +1 6 donor +5 1 7 8 9 10 rings +6 4 5 12 13 14 15 rings + +> +15 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00005E0200000001 + +> +39.832 + +> +40.646 + +> +10608611 8 18411136939542465932 +107287 299 17846224388162421086 +11031198 65 17775564221636786134 +11132069 177 18409162242439489536 +12932764 1 17458338607132330910 +13380535 21 18340216266207596600 +13380535 76 18412540981404894462 +13764800 53 18114756974779157627 +13897977 150 18340485659436425004 +14250199 8 18271528597957387740 +14648413 74 18412548687019133738 +15219456 202 18341618122190192622 +15775835 57 17822577101120335044 +16945 1 18338519616681656234 +18175812 5 18411702088592924654 +18186145 218 18267584598546544733 +19973954 147 18411986840814220252 +20201158 50 18129664088788017014 +20510252 161 18412268341745435881 +20525323 117 18337665442159873190 +20528008 55 18409164394370877805 +20871998 184 18269843167350378095 +21486144 27 18410008814752848077 +21501502 16 18411976983600707206 +22802520 49 18341065020591720734 +23402539 116 18339630140605507966 +23557571 272 18266473163910239486 +23559900 14 18341328882213674510 +2748010 2 18338244859044372014 +6333449 129 18409167710075087159 +633830 44 18197775510462304845 +69090 78 18411695453063696023 +7364860 26 18191864527018847250 +8030462 33 16917074325919772762 +93112 12 18412268298463531230 +9709674 26 18413393124412668431 + +> +276.14 +6.18 +2.15 +0.8 +1.38 +0.11 +0.05 +2.36 +0.52 +-0.28 +-0.04 +-0.33 +-0.1 +0.68 + +> +578.36 + +> +155.6 + +> +2 +5 +10 + +$$$$ +23897 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + -5.7218 0.0494 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7435 -2.0572 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0552 -0.1413 0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0969 1.8472 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6434 -0.0789 -0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5766 1.3480 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7972 -0.8572 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5864 2.1697 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8918 -0.0228 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8229 1.3518 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6889 -0.8352 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2624 -0.3720 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3393 0.0209 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1663 -0.8434 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9844 0.8026 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6617 0.7598 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4696 -0.0852 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8280 -1.7337 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4405 1.0442 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0855 -2.3666 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7464 -0.0157 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4503 1.2799 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5019 1.9063 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6056 -0.9798 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8494 -1.8681 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7014 3.1013 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3734 2.4315 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5890 0.6261 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3941 -0.9579 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2610 -1.8624 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9863 -0.9149 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3451 2.8259 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6138 1.7817 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9051 0.8287 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3068 -0.6387 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4494 0.9078 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7755 -1.7058 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1705 -2.3882 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6826 2.0931 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8609 0.7827 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9400 0.4369 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1564 -2.4549 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5098 -3.3683 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7881 -1.7658 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 +M END +> +23897 + +> +0.6 + +> +1 +26 +9 +3 +10 +18 +15 +2 +14 +5 +25 +7 +12 +21 +13 +23 +6 +24 +11 +8 +17 +4 +22 +20 +19 +16 + +> +19 +1 -0.56 +10 -0.33 +11 0.6 +12 -0.18 +13 0.27 +14 0.27 +15 -0.33 +16 0.28 +17 0.28 +18 0.18 +19 0.18 +2 -0.57 +3 -0.81 +32 0.27 +4 0.03 +5 0.06 +7 0.27 +8 0.18 +9 -0.09 + +> +4.8 + +> +9 +1 1 acceptor +1 2 acceptor +1 20 hydrophobe +1 3 cation +1 4 cation +1 4 donor +5 4 9 10 12 15 rings +6 1 3 13 14 16 17 rings +6 5 6 8 9 10 11 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +00005D5900000001 + +> +25.9508 + +> +45.756 + +> +10906281 52 18264220256649301448 +11089746 13 17346317145959835024 +11471102 20 18410291414973910800 +11578080 2 13263837073397685996 +12011746 2 18411425025122626844 +12236239 1 17632579349026527491 +12403259 415 18040436568768508423 +12916748 109 16732984215257631205 +13134695 92 18131346431910282945 +13140716 1 18051127292525220544 +13533116 47 17846499201492154170 +13675066 3 18187085091606040203 +13760787 5 18202001014766702215 +14341114 176 18335710433719426219 +14573314 32 18040715844584807109 +15081414 286 18410862070420999148 +15196674 1 18339081492903926497 +15788980 27 18410289216399145687 +15848702 151 18059298651656069279 +16945 1 18339931519288953512 +17349148 13 17775573026536124619 +17844677 252 17458068170564742005 +18186145 218 18040716952696905803 +200 152 18131066031028369321 +20645477 70 18412262813827405846 +21033648 29 18187350057034946269 +21033650 10 16009878199796406916 +21267235 1 18411426073195003626 +21279426 13 18264205812220513629 +21285901 2 18261672584732637684 +221357 26 18336818724434909493 +22182313 1 18262503811318147428 +23175994 123 18408045100498438613 +23402539 116 18202279246921856668 +23402655 69 18341891909011841805 +23557571 272 17458059370018497085 +23559900 14 18408324389136244770 +239999 70 18333453136464003842 +2871803 45 18335139748350621594 +29717793 49 17917428679609577279 +3004659 81 18040997307104078442 +335352 9 18410293649290620588 +33824 294 18409446986403108314 +34934 24 18340199799878094050 +3545911 37 18409732897447838074 +4072396 5 18262783125857327272 +42630746 31 18413107260554043106 +4340502 62 16732978743680176384 +5104073 3 18339079285264395904 +5281201 14 18113056034506990197 +542803 24 17418378004019634465 +59755656 215 18409451371738725934 +633830 44 17967524697087553063 +7164475 11 17916311541452232544 +7495541 125 16009037223640708173 + +> +389.89 +12.07 +2.03 +0.96 +8.63 +0.23 +-0.16 +0.73 +-0.99 +-2.67 +-0.17 +0.85 +0.15 +0.97 + +> +821.729 + +> +219.4 + +> +2 +5 +10 + +$$$$ +22530 + -OEChem-09031415243D + + 41 44 0 1 0 0 0 0 0999 V2000 + 0.0694 0.2433 0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9182 -2.1608 -0.5918 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9144 -0.6531 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9374 0.0028 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8874 -2.1068 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1772 -0.7023 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2996 -2.6920 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5632 1.3723 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3021 1.4951 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3096 -0.0655 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1728 2.5246 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3768 2.7163 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1612 -2.8724 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3923 -0.4392 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5039 3.7514 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2486 3.8434 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2153 0.5502 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5543 -1.7684 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2192 0.2040 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5583 -2.1146 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3907 -1.1284 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2016 -2.6028 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5686 -2.3187 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9819 -0.4872 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4814 -0.3273 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2061 -3.7836 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9382 -2.4684 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1310 -0.8739 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6052 0.7984 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1514 2.4691 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3419 2.8138 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5978 -2.5086 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9050 -2.7564 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9681 -3.9419 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9710 4.6424 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2505 4.8076 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1129 1.5891 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9420 -2.5543 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8707 0.9711 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6977 -3.1532 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1744 -1.3985 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 +M END +> +22530 + +> +0.6 + +> +1 +10 +7 +6 +9 +5 +3 +4 +8 +2 + +> +29 +1 0.05 +10 0.4 +11 -0.15 +12 -0.15 +13 0.27 +14 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +3 -0.33 +30 0.15 +31 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.18 +40 0.15 +41 0.15 +5 0.18 +6 0.45 +7 0.27 +9 -0.15 + +> +2.8 + +> +6 +1 1 cation +1 2 cation +5 1 3 4 8 9 rings +6 14 17 18 19 20 21 rings +6 2 3 4 5 6 7 rings +6 8 9 11 12 15 16 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000580200000001 + +> +51.8563 + +> +30.628 + +> +10498660 4 18335415768465866718 +10764073 3 16827338620595586131 +11578080 2 17560507495275535481 +11582403 64 15610094642387243048 +11640471 11 17459763510173071156 +116883 192 18339350972384866093 +12173636 292 18048029679874178252 +12553582 1 18336262435474513403 +12788726 201 18334856069770890707 +13681431 1 18051132789418513113 +13690498 29 18126030212060589174 +138480 1 15672385020973803677 +14022347 108 18261380187722723483 +14790565 3 18122910833011149057 +14955137 171 18263666064139095059 +15210252 30 17968370246950892501 +15463212 79 17970351404249242738 +15475509 8 18342179960464587303 +15664445 248 18193266610270135144 +16752209 62 18192138300854906465 +17134986 127 17541379033963092524 +17357779 13 18270671082130623831 +17492 54 17757280645122471364 +1813 80 18340492286892742131 +19591789 44 18122904231709023737 +20645476 183 17902230005529365720 +20645477 70 17761197118425576047 +20775438 99 17837445861498776677 +20871999 31 18410009909995726277 +21285901 2 18273216361581550223 +21524375 3 17466512204890739536 +22182313 1 18122600981121437149 +22393880 68 18267878181722170790 +22907989 373 18339080389107771124 +23352939 185 18270411618813611729 +23557571 272 18341879776293811416 +23559900 14 17912072864630805082 +23566358 2 18119229891281894125 +26353 1 18188202234006177069 +2748010 2 17686331375515413609 +298252 57 17612601025144542680 +314173 41 18192992849166042315 +352729 6 17689421703527641673 +4280585 95 18195235848871033562 +458136 41 17261034316752012633 +46194498 28 17617064321121262935 +532947 4 17690847082692904292 +57262259 84 18341900662255404895 +6913067 236 18057306487622323770 +7164475 11 18336541621471246186 +7364860 26 17761487393578863921 +81228 2 18410289220351339121 +84936 182 8140717589065132463 +84936 31 17553197014250470969 +9709674 26 18270402668639947334 + +> +422.21 +6.86 +4.53 +1.11 +5.31 +3 +0.07 +-5.35 +-3.15 +-4.27 +-0.64 +0.32 +-0.24 +0.29 + +> +932.303 + +> +227.1 + +> +2 +5 +10 + +$$$$ +22297 + -OEChem-09031415243D + + 29 28 0 1 0 0 0 0 0999 V2000 + -1.6521 0.8518 0.5881 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5971 -0.2672 -0.3531 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0038 -1.5193 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3862 -1.3229 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0017 -0.5599 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4331 -0.9609 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2080 0.1396 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1567 2.0492 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2181 0.3148 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1660 1.2748 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9557 -0.0025 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9541 -2.3315 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6832 -1.8670 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6900 -2.2717 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3278 -0.6054 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3704 0.2274 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9997 -1.4840 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7234 -0.6951 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2455 0.6178 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5707 -1.7099 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9905 2.9049 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2333 2.0059 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6263 2.2640 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2256 0.4036 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9988 1.2212 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2234 -0.5274 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9337 2.2109 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4207 1.1501 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1405 1.3852 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 +M END +> +22297 + +> +0.6 + +> +1 +50 +60 +51 +64 +7 +62 +57 +11 +28 +53 +68 +24 +6 +59 +27 +63 +17 +43 +10 +32 +19 +69 +54 +12 +65 +72 +4 +21 +9 +29 +22 +40 +73 +35 +70 +25 +71 +16 +30 +20 +47 +33 +39 +14 +56 +46 +2 +67 +34 +52 +23 +5 +18 +13 +3 +61 +26 +44 +55 +58 +42 +36 +15 +45 +41 +31 +37 +8 +48 +49 +66 +38 +74 + +> +10 +1 -0.9 +10 0.14 +19 0.36 +2 0.27 +20 0.15 +4 0.14 +6 -0.29 +7 -0.28 +8 0.27 +9 0.14 + +> +4 + +> +3 +1 1 cation +1 1 donor +3 7 9 10 hydrophobe + +> +10 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000571900000001 + +> +5.11 + +> +15.223 + +> +100427 49 16747643200310319258 +10149128 111 17967542276235656596 +12897270 3 18272647995326007135 +12932764 1 18202567267328545018 +13764800 53 17968671508994896939 +14390081 3 18411414024935856667 +15310529 11 14907903815965610906 +15775835 57 18337678490297086981 +18342897 96 18337676321507199861 +18522851 268 17203606003740551764 +19973954 147 18339646766687641640 +20361792 2 13254795732999164762 +20653085 51 18271257040149730322 +20828058 34 18261111915148296230 +21028194 46 18260259754918922890 +22802520 49 18270977815983841478 +230 275 18260258659897298450 +23552423 10 18194673766422027591 +305870 269 18188480260198040674 +5084963 1 17895183385852215410 +549884 4 18200877262275156808 +8030462 33 18408601457070327654 + +> +200.81 +4.85 +1.82 +1.06 +0.73 +0.5 +-0.09 +1.29 +-1.64 +-0.82 +0.37 +0.4 +0 +-0.08 + +> +362.601 + +> +130.7 + +> +2 +5 +10 + +$$$$ +21743 + -OEChem-09031415243D + + 49 52 0 1 0 0 0 0 0999 V2000 + -0.3199 -2.0123 -0.6248 S 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7884 -0.6506 -0.5090 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3372 1.3385 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4125 3.0311 -0.4248 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.0577 2.8540 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7629 -0.6696 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0372 -0.3206 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5685 0.1646 0.8697 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0548 -1.6228 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6658 0.5736 -0.9563 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.9671 -1.8890 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5091 -1.2768 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9497 -1.1818 1.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7222 0.3583 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3574 0.9069 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2619 0.3263 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2650 -1.1636 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3416 1.0672 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3315 2.4211 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3870 -1.3238 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3592 -1.8695 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1987 -0.4479 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2771 1.1698 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0966 -0.7240 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4470 -0.9333 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5275 0.7262 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1150 -0.3369 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5721 0.3089 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5914 1.2013 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4247 -0.8236 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8440 0.7983 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2305 -1.6009 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0460 -1.5818 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0434 -1.6766 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4536 -1.3141 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8520 -2.1714 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2322 0.9226 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3279 2.1502 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8375 -2.4382 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0280 -2.5681 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6475 -0.8570 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7674 1.9910 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8352 -1.7582 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0182 1.2158 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5173 0.4344 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4147 2.0934 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7893 1.2854 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8774 -2.2521 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5357 -2.3582 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 20 2 0 0 0 0 + 7 30 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 22 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 48 1 0 0 0 0 + 11 49 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 26 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 28 2 0 0 0 0 + 25 27 2 0 0 0 0 + 25 43 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 44 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 45 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 46 1 0 0 0 0 + 31 47 1 0 0 0 0 +M CHG 2 4 -1 10 1 +M END +> +21743 + +> +1 + +> +1 +5 +32 +55 +34 +2 +39 +8 +85 +81 +73 +54 +71 +16 +65 +88 +28 +84 +66 +38 +74 +69 +50 +68 +6 +43 +87 +46 +14 +49 +37 +33 +21 +48 +83 +72 +56 +41 +67 +63 +76 +53 +90 +24 +64 +89 +79 +45 +22 +82 +77 +51 +70 +30 +17 +35 +59 +15 +29 +57 +42 +10 +26 +80 +12 +13 +3 +9 +58 +31 +7 +44 +25 +23 +62 +78 +60 +4 +61 +18 +11 +19 +86 +27 +75 +47 +36 +20 +40 +52 + +> +41 +1 -0.45 +10 -0.21 +11 -0.8 +12 0.44 +13 0.28 +14 0.58 +15 -0.14 +16 -0.28 +17 0.37 +18 0.63 +19 1.05 +2 -0.08 +20 0.57 +21 0.24 +22 0.21 +23 0.21 +24 -0.14 +25 -0.15 +26 -0.15 +27 0.09 +28 -0.15 +29 -0.15 +3 -0.57 +30 0.54 +31 -0.11 +36 0.37 +4 -0.9 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.37 +49 0.37 +5 -0.9 +6 -0.57 +7 -0.57 +8 -0.39 +9 -0.65 + +> +8.6 + +> +12 +1 11 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 9 donor +3 4 5 19 anion +4 8 12 13 14 rings +5 2 24 28 29 31 rings +6 1 8 12 15 16 17 rings +6 10 22 23 25 26 27 rings + +> +31 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000054EF00000001 + +> +81.921 + +> +61.215 + +> +10165383 225 17676201352589637359 +10670039 82 17385434420139437861 +10674148 151 15574712509077554188 +10815517 723 9294702287605563105 +10930396 42 18199727255534280808 +11135926 11 18130515167409006679 +11211813 128 10807933786440027069 +11408170 108 17775015531334393862 +11724838 91 15123789596270980210 +11796584 16 17458631176489810586 +12373685 5 16199595650214814367 +12857493 111 18341890801048709384 +13782708 43 17825684506192324835 +13811026 1 18410570699596798524 +13914758 101 17894347765647186330 +14068700 675 17561363989543907585 +14251752 14 17749388178437213595 +14279260 333 18336257934559459071 +14294032 229 16951397720364802885 +14849402 71 10953753204707060991 +14856354 85 11530486649189836419 +15183329 4 16081082697085669839 +15188451 53 18333731300437368410 +15475509 8 13839983313846565502 +15728490 51 13110958743156555517 +16992727 255 18041839498688666573 +18335252 98 11383835982767984716 +19377110 9 15051735266049449478 +19841028 212 17822283528129094826 +20105231 36 7997971297382105208 +21223535 225 18130230359838276937 +21792961 116 18113623378755345843 +21814621 53 16805894007900570024 +21859007 373 18114731711491956916 +22393880 68 18337103588314831203 +23559900 14 18199466739613021353 +24180151 40 18195524796658271522 +24771293 8 17418102031123124168 +24893992 56 17821730572685175299 +2747138 104 10519991486682422791 +2838139 119 17676485073485915727 +3009799 131 18341612633353733719 +3633792 109 18334574599142356042 +38570 142 14851603284980555209 +4149490 64 16414624030051304303 +4258327 124 12535053292071348538 +4325135 7 14548738417220432671 +4403749 210 11887673949418236617 +474113 269 18336821988626209650 +5223283 242 11747210222647906730 +5381727 24 13686299068264455910 +563151 40 11891338668359923809 +59682541 35 12103839077172604439 +5969126 39 17203329988284608785 +59755656 520 14273738469350364441 +6004065 56 17703508895215009497 +6009941 240 17168147848950932107 +6126387 218 17822004329378541680 +6394761 36 17022900146871688710 +9689198 14 11169909476707498054 + +> +596.39 +22.34 +2.27 +1.72 +2.95 +1.02 +0.21 +-5.6 +-6.89 +-0.27 +0.26 +-1.3 +0.16 +1.7 + +> +1267.593 + +> +334.2 + +> +2 +5 +10 + +$$$$ +21700 + -OEChem-09031415243D + + 73 76 0 1 0 0 0 0 0999 V2000 + 2.4727 -0.0273 -1.7756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9418 1.0034 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3884 -2.0654 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7782 1.2519 1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6756 -1.1066 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7867 2.3770 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3084 -1.0260 -2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3033 -3.3324 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4300 0.3474 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6484 1.4000 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0731 0.9508 0.8084 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4535 -0.3841 0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7120 1.1246 0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0900 2.6768 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1094 -0.9377 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4177 2.6200 0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3299 -1.4661 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9302 -0.8460 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1026 2.0730 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5085 0.0262 2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5254 1.6292 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8823 0.3370 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0016 0.5639 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2583 3.2499 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0921 -1.2582 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3565 -2.0738 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9615 0.2702 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2858 -0.8844 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4320 -2.1415 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0217 1.6880 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3146 -0.9714 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1226 1.4580 -3.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3152 2.1739 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0629 -2.3899 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5698 -2.4585 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0602 -3.8518 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6304 1.5772 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0940 0.7542 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5568 3.5740 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2544 2.6973 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2385 -0.7603 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8060 -1.7363 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5258 3.2522 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4997 -2.2833 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8594 2.9384 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0578 2.4275 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9181 0.8538 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1461 -0.8416 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4628 -0.2009 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2176 2.4341 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6292 1.5008 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2799 3.4687 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2652 2.6632 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8294 4.2248 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1530 -1.3194 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6737 -2.2485 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6255 -0.5523 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7487 -2.9708 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7242 -2.7748 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6111 1.1254 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8333 -1.1502 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8835 -1.5148 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6841 -3.0515 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2168 0.3816 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2020 1.8206 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2523 1.8283 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3625 1.9872 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2473 3.2554 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9066 -1.7508 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9829 -2.1625 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1531 -3.8690 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6643 -4.1740 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7427 -4.5826 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 59 1 0 0 0 0 + 4 23 2 0 0 0 0 + 5 28 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 30 2 0 0 0 0 + 7 31 2 0 0 0 0 + 8 34 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 27 2 0 0 0 0 + 23 28 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 25 57 1 0 0 0 0 + 26 29 2 0 0 0 0 + 26 58 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 28 62 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 64 1 0 0 0 0 + 32 65 1 0 0 0 0 + 33 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 33 68 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 36 1 0 0 0 0 + 35 69 1 0 0 0 0 + 35 70 1 0 0 0 0 + 36 71 1 0 0 0 0 + 36 72 1 0 0 0 0 + 36 73 1 0 0 0 0 +M END +> +21700 + +> +1 + +> +1 +6 +3 +10 +2 +5 +9 +11 +4 +8 +7 + +> +28 +1 -0.29 +12 0.29 +13 0.34 +17 0.28 +18 0.28 +2 -0.43 +21 0.14 +22 -0.28 +23 0.45 +26 -0.29 +27 -0.14 +28 0.34 +29 -0.14 +3 -0.68 +30 0.66 +31 0.54 +32 0.06 +34 0.66 +35 0.06 +4 -0.57 +5 -0.43 +58 0.15 +59 0.4 +6 -0.57 +60 0.15 +63 0.15 +7 -0.57 +8 -0.57 + +> +9.4 + +> +12 +1 3 acceptor +1 3 donor +1 33 hydrophobe +1 36 hydrophobe +1 4 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +5 9 10 13 14 16 rings +6 11 12 18 19 21 22 rings +6 18 22 26 27 29 31 rings +6 9 10 11 12 15 17 rings + +> +36 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +000054C400000001 + +> +124.8569 + +> +60.999 + +> +10032420 55 18113887287041580707 +11227688 84 18201993292458131455 +11497681 19 18269840985127047375 +11578080 2 17242736372774604485 +117089 54 17986969453147054470 +12403259 415 18186805751476489120 +12422481 6 16486982794867623335 +13224815 77 18263086535322065992 +13690498 29 18334013895746792615 +13782708 43 18409728482380148595 +14040221 97 17975966884773799068 +14294032 229 17531800239798543805 +14856354 85 18058747835464897731 +14955137 171 17489593380408565064 +15001296 14 18190172580223523018 +15082195 135 16877936144472142646 +15198563 99 17749657568267296839 +15361156 5 18188789300369867425 +15448158 6 18128531768654620831 +17349148 13 17203327776397270436 +17492 89 18342740676618640442 +17980427 23 15430330087345523966 +17980427 26 14348304981493324025 +18608769 82 18272089448431339738 +20028762 73 18201723980744900134 +21033648 29 17167864119749796372 +21033650 10 17530961350553422909 +21267235 1 18272661176580781538 +22182313 1 18196627770245984889 +22393880 68 18261669290413547770 +23559900 14 18342458106762632744 +2838139 119 16153718592023280828 +437815 12 18341890853420772631 +46194498 28 18189048862365619548 +497634 4 18341619200490676257 +508706 21 17458351831283777464 +5104073 3 17917712370916111330 +563151 248 14979678831837756607 +57527295 17 18041277673615035690 +6086070 43 17895464844387593780 +7237137 82 18187083936101653639 + +> +701.65 +15.47 +3.74 +2.28 +1.67 +0.91 +1.83 +13.3 +6.11 +-6.1 +-0.2 +-1.35 +-1.44 +2.2 + +> +1487.743 + +> +388.6 + +> +2 +5 +10 + +$$$$ +21138 + -OEChem-09031415243D + + 40 41 0 1 0 0 0 0 0999 V2000 + -0.4094 1.4781 0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8054 2.0272 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9712 -0.4984 -0.7232 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8081 1.5763 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9942 0.0572 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0934 -1.9495 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5086 2.0259 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9450 -2.5590 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1160 -2.4900 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7215 1.1997 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5850 0.1579 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7452 -0.0914 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9980 1.9848 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3224 -0.6422 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0077 0.7084 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1387 1.7394 -1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6087 -1.1333 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1916 -1.6730 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3326 -1.9180 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6526 2.0583 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9443 -0.1830 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2071 -0.3543 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0424 -2.2329 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7284 -0.0954 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4359 3.1187 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5274 1.7155 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9080 -3.6435 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9744 -2.1563 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0581 -2.4163 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9515 -2.0670 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2347 -3.5790 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1884 -2.2531 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6571 1.7731 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3761 2.8230 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4391 -0.4781 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8946 0.5359 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3587 2.3559 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5062 -1.3430 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9767 -2.2849 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0085 -2.7209 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 16 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 +M END +> +21138 + +> +0.8 + +> +3 +70 +7 +88 +71 +58 +32 +92 +91 +43 +23 +76 +69 +17 +65 +55 +94 +39 +102 +80 +79 +33 +72 +60 +48 +64 +86 +82 +77 +84 +95 +8 +62 +41 +101 +2 +24 +53 +89 +44 +49 +13 +42 +5 +19 +75 +25 +81 +85 +9 +20 +35 +83 +27 +96 +38 +47 +73 +45 +26 +46 +74 +61 +36 +28 +87 +16 +22 +34 +21 +99 +63 +97 +6 +57 +18 +52 +12 +11 +50 +98 +30 +66 +54 +31 +51 +68 +37 +90 +1 +56 +67 +100 +14 +103 +40 +78 +10 +29 +59 +15 +93 +4 + +> +24 +1 -0.36 +10 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +24 0.36 +3 -0.9 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.28 +40 0.15 +5 0.27 +6 0.27 +7 0.28 + +> +6 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +3 6 8 9 hydrophobe +6 10 11 12 13 15 16 rings +6 11 12 14 17 18 19 rings + +> +19 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000529200000003 + +> +47.9883 + +> +40.625 + +> +11244481 83 17488733605534232224 +11578080 2 18191841518673814340 +11582403 64 13019574212692682161 +11725454 13 15359937355865377324 +12202030 40 16702038490205043719 +12363563 72 17630590418481099239 +12400797 292 18187368782822798894 +12403259 327 17272832230819763330 +12553582 1 18407758140273393627 +12788726 201 18201170939833996401 +13009979 54 18411131424820678802 +14787075 74 18126282193449281264 +15003188 105 16973049655352511223 +16752209 62 18343579625802612197 +18981168 100 12974151952951458197 +20291156 8 18339639057369252687 +20600515 1 17702663229187808824 +21315764 21 17461124821532823719 +21634736 98 18261399974505095854 +21639500 275 17386017199302905300 +21731516 1 18409443717516056615 +22112679 90 18409732824628806588 +23184049 29 18129934697776900817 +232386 152 18272364261191126537 +23402539 116 17460314357278047690 +23419403 2 17042533090705300545 +23598288 3 18337969917361765233 +23598291 2 18188505574571869645 +23728640 28 18272653394690677051 +238 59 17096072727183084927 +568465 68 15625680352543613308 +602551 16 17846498097664239098 +6992083 37 18263641753854046553 +90525 40 18118972386427841929 + +> +374.29 +6.67 +3.08 +1.89 +1.52 +0.47 +-0.25 +2.85 +-0.92 +1.24 +-0.26 +0.32 +0.11 +-3.29 + +> +781.676 + +> +214.2 + +> +2 +5 +10 + +$$$$ +21109 + -OEChem-09031415243D + + 41 42 0 0 0 0 0 0 0999 V2000 + -0.2441 -1.4521 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3389 -1.9317 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0624 0.1898 -0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2062 0.3894 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4869 0.0834 -1.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5691 0.6836 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0881 0.6235 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5952 -0.1417 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1231 -0.2014 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2255 1.1839 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1815 0.9005 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6047 -0.4072 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0417 1.9688 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9115 -0.6513 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3483 1.7249 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7832 0.4148 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2632 -2.0053 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6410 -2.7062 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8884 1.3345 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7980 1.7524 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6620 0.4353 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1098 0.3363 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2284 1.6885 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4711 -1.2094 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6034 0.1372 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0509 0.0354 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9092 -1.2727 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2843 0.9614 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4483 2.2540 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1422 -0.5246 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7159 2.9939 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9692 2.6010 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0529 -2.7606 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4754 -1.2389 2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6930 -2.4891 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1668 -2.0826 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8957 -3.3390 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3664 -3.3595 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0481 1.8881 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5037 1.9717 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8687 0.9705 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 +M END +> +21109 + +> +0.8 + +> +9 +8 +14 +3 +6 +5 +7 +12 +2 +18 +10 +1 +17 +15 +13 +11 +4 +16 + +> +22 +1 -0.36 +10 0.41 +11 -0.14 +12 0.08 +13 -0.15 +14 0.08 +15 -0.15 +16 0.08 +17 0.28 +18 0.28 +19 0.28 +2 -0.36 +3 -0.36 +30 0.36 +31 0.15 +32 0.15 +4 -0.81 +5 -0.9 +6 0.27 +7 0.27 +8 0.27 +9 0.27 + +> +6.2 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +6 11 12 13 14 15 16 rings +6 4 5 6 7 8 9 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000527500000009 + +> +77.2388 + +> +40.606 + +> +10646746 165 15068336800359228573 +11471102 20 18411420613642704440 +12138202 97 17968101970688367498 +12236239 1 17918280844187171865 +12507557 5 10737285762203325045 +12553582 1 17774993588324579829 +13257819 101 17240757419828023324 +13380535 76 18336555979593999962 +13583140 156 16588314937904563880 +14576447 43 18059567014324101807 +14739800 52 13913475830820094478 +14911166 2 18409735088356302312 +15375462 189 17846778499051976825 +15852999 172 18260550052090704210 +16752209 62 17345734306492933069 +16945 1 18343294873085444400 +17349148 13 18338514145542044498 +18186145 218 18337383941640426417 +19422 9 18059295362290998857 +200 152 18060424624577212928 +20645477 70 18339067208512372895 +21634736 98 17916290817981652805 +22182313 1 18123501447011772118 +2255824 54 18201150061323178864 +231179 274 17530682126002223900 +23227448 37 17315085591050093364 +23402539 116 18412547595960725800 +23402655 69 18343021056209774953 +23557571 272 16950569895915298233 +23559900 14 18336837493890424476 +23598291 2 17773605909844612807 +238 59 18117247381622194253 +25 1 18408322198349372360 +2748010 2 18051143776330186064 +3060560 45 18412541046325211492 +3323516 105 18409448115773733283 +3472631 163 15140950735044587415 +4072396 5 18335689543235999064 +4409770 3 15247313478031937809 +58051976 378 18187366536259698805 +633830 44 18189905223046251035 +69474 34 8502375495050636078 +81228 2 16315802818989578619 +9981440 41 16692144217048559761 + +> +363.44 +7.91 +2.19 +1.46 +1.94 +1.21 +0.01 +-2.1 +-3.28 +-1.83 +0.19 +1.05 +0.48 +-0.07 + +> +752.097 + +> +209.1 + +> +2 +5 +10 + +$$$$ +21100 + -OEChem-09031415243D + + 29 29 0 1 0 0 0 0 0999 V2000 + 2.0858 -0.7597 1.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4196 1.6098 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7858 -0.5300 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9912 0.2279 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7987 -0.8172 0.3116 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3230 -0.7383 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5472 0.3217 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3717 0.4096 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3628 -1.8124 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7523 0.4833 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7433 -1.7388 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4379 -0.5909 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6819 1.2954 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5543 2.6397 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1779 -1.7820 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2174 1.2919 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3093 0.2911 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1461 1.2493 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1638 -2.7136 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3243 -0.6740 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2651 -2.5827 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0529 -0.7873 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3712 2.2801 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5086 1.2415 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7592 1.2080 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0872 -1.3618 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1061 2.2744 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5701 3.0090 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1143 3.4655 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 +M END +> +21100 + +> +0.6 + +> +1 +34 +23 +18 +21 +20 +29 +6 +35 +19 +31 +7 +5 +30 +15 +33 +3 +9 +24 +17 +25 +27 +11 +28 +12 +32 +4 +16 +22 +2 +14 +8 +13 +10 +26 + +> +20 +1 -0.68 +10 0.08 +11 -0.15 +12 0.08 +13 0.27 +14 0.28 +18 0.15 +19 0.15 +2 -0.36 +20 0.36 +21 0.15 +22 0.4 +26 0.45 +3 -0.53 +4 -0.9 +5 0.42 +6 -0.14 +7 0.27 +8 -0.15 +9 -0.15 + +> +4 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 donor +1 4 cation +1 4 donor +6 6 8 9 10 11 12 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000526C00000001 + +> +40.6447 + +> +35.524 + +> +11206711 2 18201705246402555277 +12138202 97 17846215523001736918 +12186901 62 18202852049545949476 +12346645 44 18260550030652647794 +12932764 1 17274811454781677238 +13380535 21 17915185620191612643 +13538477 17 18263069050062025234 +14123260 362 17969239982767027388 +15669948 3 18342166795524895406 +15775835 57 18335707100403155480 +16945 1 18272074024829492955 +17134986 127 17979359659570293805 +17834072 32 18265336109942232837 +18186145 218 17916036680777502308 +201361 129 18040998393609342330 +20510252 161 18273218581947389857 +20645476 183 18260823860255847063 +20645477 56 18201163230151409024 +20871999 31 18131914866425788053 +21501502 16 18198339559505431831 +22926399 37 17968373549822927925 +23236772 104 18187085065656882027 +23402539 116 18271802479569140967 +23557571 272 17989220256358709316 +23559900 14 17774724161390725286 +23598291 2 18115298956786791714 +2748010 2 17985266270879812815 +4175511 318 17917997208614753004 +474 4 17604435223131870228 +53812653 8 18411134736271813307 +77492 1 18187635908430039138 +88987 49 18200574943985513762 +9981440 41 17326053353261997784 + +> +265.52 +6.81 +2.1 +0.96 +6.77 +0.95 +0.23 +2.99 +-1.67 +-1.66 +-0.32 +0.44 +-0.09 +-0.87 + +> +538.875 + +> +156.2 + +> +2 +5 +10 + +$$$$ +20299 + -OEChem-09031415243D + + 59 60 0 1 0 0 0 0 0999 V2000 + 0.9526 0.3748 -1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9657 0.6603 0.0157 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.0015 0.8082 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8347 0.1006 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5154 0.7031 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7411 0.0407 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9136 2.3260 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3420 0.2630 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0989 3.0518 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5249 0.9922 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4297 2.5012 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0176 0.4727 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0011 2.1657 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2261 0.0251 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9111 -1.4087 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2956 1.0819 2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9509 2.3796 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2558 -1.4477 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8683 -1.8621 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0189 -2.2500 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9376 -3.2364 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0881 -3.6244 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0474 -4.1175 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9647 0.6365 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5177 0.6509 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5283 1.7515 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7337 -1.0137 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7510 0.0851 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0208 2.7488 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8839 2.5843 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4146 0.3685 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4547 -0.8031 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0370 4.1235 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0513 2.9483 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5590 0.7691 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4611 0.6215 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5409 2.7339 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2555 2.9965 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8888 -0.5817 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2009 1.0379 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9613 2.5680 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2128 2.6877 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1237 0.5694 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1509 0.0907 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5816 1.2523 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2106 0.5926 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3798 2.1620 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2954 0.9397 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0221 2.0418 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8026 1.9665 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9895 3.4605 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1539 -1.8818 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4230 -2.0224 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3517 -1.6563 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7733 -1.1950 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0508 -1.9041 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9034 -3.6206 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1727 -4.3111 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1005 -5.1875 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 45 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 49 1 0 0 0 0 + 17 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 52 1 0 0 0 0 + 18 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 55 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 56 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 57 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 58 1 0 0 0 0 + 23 59 1 0 0 0 0 +M CHG 1 2 1 +M END +> +20299 + +> +1 + +> +1 +23 +26 +33 +30 +8 +6 +4 +25 +27 +11 +34 +20 +18 +22 +31 +7 +28 +10 +24 +3 +29 +2 +19 +5 +21 +32 +17 +9 +16 +14 +15 +13 +12 + +> +19 +1 -0.68 +12 0.5 +13 0.5 +14 0.5 +15 -0.14 +19 -0.15 +2 -1.01 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +4 0.42 +45 0.4 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.5 + +> +9.2 + +> +5 +1 1 acceptor +1 1 donor +1 2 cation +6 15 19 20 21 22 23 rings +6 3 7 8 9 10 11 rings + +> +23 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00004F4B00000001 + +> +83.718 + +> +25.371 + +> +10764073 3 16664834152601137554 +11421498 54 17489318472790135155 +11578080 2 17170950336712717382 +12160290 23 17833568051359160390 +12549972 3 17534354336104859737 +12553582 1 17621608211404105311 +12707595 3 17905050248850268439 +12788726 201 17619613018896326050 +13004483 165 17331953332371488690 +13032168 30 18127690654911665227 +13134695 92 17834389025625379606 +13140716 1 18411707616083900904 +13681431 1 17981598265418362906 +14178342 30 18264229048336171067 +14223421 5 18336827503089151173 +14251751 93 18342166808520183980 +14466204 15 18266162968978344344 +14787075 74 17913483812177568381 +17138139 8 17483362564511144119 +1813 80 17125090754643370598 +18186145 218 18272657861251215716 +19591789 44 18410004455772336652 +20101258 96 17261315796208222210 +20197701 30 18337942510732214146 +20567600 347 18334857250850408851 +20645477 70 18194113024181555911 +21033648 29 18266442364911659480 +21120745 212 16971129363216963934 +21421861 104 18196667189249904681 +21524375 3 18340204210408489436 +21731228 192 18337959003427697480 +23419403 2 17026813184491139822 +23557571 272 16950844687759334149 +23558518 356 18050558849039394206 +23559900 14 18123173615803838467 +298252 57 17060339677633446788 +3091708 16 9190157448806447258 +3187 122 16539574931395685616 +474 4 18271813435935838728 +474229 33 18266174113916764983 +59755656 215 18333727988347709349 +6049 1 17752222595281717597 +6138700 20 18268149769710532958 +621550 34 18335147483840228185 +633830 44 17989216940422521180 +7364860 26 18267866086123320686 +81228 2 17544463615087175312 + +> +462.48 +8.03 +4.55 +1.49 +3.37 +3.98 +0.15 +-6.4 +1.37 +-3.33 +0.07 +1.2 +-0.02 +0.48 + +> +939.458 + +> +268.8 + +> +2 +5 +10 + +$$$$ +19675 + -OEChem-09031415243D + + 59 62 0 0 0 0 0 0 0999 V2000 + -2.9969 0.9942 2.0910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2764 -0.3405 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1596 4.3411 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0349 -1.8508 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9803 -0.0995 -0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9634 -1.8285 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2019 -1.8825 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0853 -1.1771 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8315 -2.5414 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7190 -1.8597 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2852 -1.0817 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2900 -2.4600 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0925 -2.3339 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0709 -1.0623 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3022 -0.8987 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2952 1.0365 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2940 -0.4866 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6783 1.6380 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8751 -0.0361 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2290 1.6374 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0912 -1.3054 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0001 2.7688 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4385 2.7642 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1813 -0.4172 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0547 3.3286 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3907 -1.6771 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9350 -1.2353 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5414 3.3403 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9691 2.7253 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1799 -2.8603 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0702 -0.8678 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7848 -2.4419 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5505 -1.2480 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9474 -0.1100 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3587 -2.4931 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9609 -3.6022 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8426 -2.8861 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1172 -1.3166 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1126 -0.0517 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8917 -1.5515 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8515 -1.9836 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2080 -3.5225 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6383 -2.9181 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0466 -2.8424 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5415 -0.5438 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3204 -2.0722 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8657 -0.8783 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3094 -0.5498 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7857 -0.8115 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0488 1.2755 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7408 -1.6619 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2877 3.2263 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6265 -0.0791 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5565 4.2022 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9752 -2.3068 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9436 -1.5218 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1585 2.7973 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2844 1.6887 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8258 3.2834 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 49 1 0 0 0 0 + 3 28 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 43 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 45 1 0 0 0 0 + 14 46 1 0 0 0 0 + 15 47 1 0 0 0 0 + 15 48 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 23 2 0 0 0 0 + 20 50 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 52 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 +M END +> +19675 + +> +1 + +> +2 +41 +12 +61 +57 +38 +35 +23 +9 +60 +58 +32 +52 +30 +64 +6 +21 +63 +56 +59 +51 +8 +26 +24 +20 +1 +39 +46 +31 +45 +53 +33 +13 +36 +18 +62 +22 +19 +65 +17 +4 +49 +34 +50 +37 +7 +27 +55 +15 +54 +42 +43 +25 +40 +11 +47 +14 +5 +44 +29 +16 +28 +48 +3 +10 + +> +32 +1 -0.2 +10 0.27 +12 0.27 +14 0.28 +15 0.37 +16 0.1 +17 0.1 +18 0.1 +19 0.1 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.09 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.42 +29 0.06 +3 -0.57 +4 -0.81 +49 0.4 +5 -0.57 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +9 0.27 + +> +8.6 + +> +9 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 5 cation +6 1 5 16 17 18 19 rings +6 16 18 20 22 23 25 rings +6 17 19 21 24 26 27 rings +6 4 6 7 8 9 10 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00004CDB00000002 + +> +82.7877 + +> +45.702 + +> +10369192 42 16773786005760138874 +10670039 82 18265908969408144726 +1100329 8 18338518659131218223 +11595378 159 18191853545135586018 +12156800 1 15983173347121866305 +12166972 35 17386007252522768414 +133893 2 18042992997807049565 +14394314 77 18271251602632411728 +14400156 266 18130794425944826413 +14787075 74 18334019397404933947 +14840074 17 18410572920680342720 +14955137 171 18343305898456650459 +15927050 60 17836089248717402734 +17899979 19 18260823804737536684 +1813 80 18409733924161507551 +18336668 15 18409163324718344741 +18393751 57 18272356608409309490 +19026451 147 18335424586255284414 +20642791 178 18340217340651183537 +20771845 171 17534062158359291263 +21360443 120 17901954363593789564 +21421861 104 18269298844938976137 +23559900 14 12252486456742704382 +25019877 29 17489864943165616718 +3187 122 18266176119545114437 +392239 28 18410295783198692690 +469060 322 18336550400130763450 +474144 1 18340217400126656757 +5265222 85 10447632639691812690 +6287921 2 18057902246467039206 + +> +578.96 +11.65 +4.45 +1.85 +6.61 +4.63 +-0.1 +-8.21 +4.23 +2.52 +-1.22 +0.16 +0.65 +-2.12 + +> +1215.37 + +> +326.8 + +> +2 +5 +10 + +$$$$ +19667 + -OEChem-09031415243D + + 41 42 0 0 0 0 0 0 0999 V2000 + -1.9116 0.1708 1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2897 1.7805 0.0424 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.3833 0.8037 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7330 1.5518 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1617 1.5603 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8806 3.2063 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0561 1.0561 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2213 0.1650 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0667 -0.8394 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8237 -0.1037 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5203 -2.1288 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2772 -1.3931 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0749 -0.1978 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1254 -2.4056 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6850 0.6774 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6330 -1.4430 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8694 0.3024 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8174 -1.8179 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4356 -0.9451 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6420 -0.2230 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5268 0.9328 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7969 1.7639 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3551 2.2992 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2248 1.9983 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9837 2.0841 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1803 0.4903 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6621 3.8787 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0567 3.4641 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7944 3.2983 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3824 2.0679 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1652 0.8883 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6083 -0.6369 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9614 0.6759 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4048 -2.9164 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7512 -1.6082 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4799 -3.4092 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2957 1.6690 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1546 -2.1254 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3550 0.9844 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2585 -2.7892 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3587 -1.2365 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 33 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 +M CHG 1 2 1 +M END +> +19667 + +> +0.8 + +> +17 +26 +6 +9 +33 +19 +30 +18 +11 +16 +21 +8 +27 +25 +4 +24 +12 +14 +7 +15 +3 +5 +28 +2 +31 +23 +29 +1 +10 +32 +13 +20 +22 + +> +29 +1 -0.36 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -1.01 +3 0.5 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.65 +40 0.15 +41 0.15 +5 0.5 +6 0.5 +7 0.28 +8 -0.14 +9 -0.15 + +> +6 + +> +4 +1 1 acceptor +1 2 cation +6 13 15 16 17 18 19 rings +6 8 9 10 11 12 14 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00004CD300000011 + +> +73.0061 + +> +20.297 + +> +10498660 4 13045947914635021511 +11069576 57 17605551051367524834 +11595378 159 15338848568341563203 +11796584 16 18273496775790716759 +12363563 72 18341902861257548256 +12410352 35 18131063857485046727 +12553582 1 18336277738458540722 +12892183 10 16128091123294710266 +13167823 11 18343018930411524823 +13464513 79 18131355194207705390 +13533116 47 18271526511272974057 +13955234 65 17984702483191744881 +13965767 371 10375582630607826666 +1420 369 17917712400727836295 +14251740 57 17918276475873245990 +14251764 30 16629139667547409534 +14576447 43 18410580582822643490 +14848160 33 18342740727767448575 +14848178 5 18202278074359108367 +14866123 147 17836648522310648625 +15183329 4 18336259047335972021 +15210252 30 15936696999416764452 +15239154 128 10665223748570202695 +15342168 16 9223220858332683251 +15342816 4 18339086995331759854 +15352361 1 18411981325802113522 +17349148 13 17489591181844095759 +1798214 20 18409448072454853602 +1798214 55 8646481916934677850 +18222031 100 18131068212502406238 +193927 3 18059583463927727318 +19784866 34 11097859613594690284 +20369508 70 18411696625305022160 +20388580 30 18411703192383818744 +20403669 9 18341613685557742783 +20626108 58 18202562873666633185 +20645477 70 18411699932355843992 +20671657 53 18412266133768528001 +20775530 9 17624432882625176838 +21069387 34 18343590646108451849 +21250096 35 18411981338597091296 +21503847 285 9367358041241990736 +221357 26 18334007298924620685 +2215653 11 18335975416195962703 +22224240 67 18058436781581715712 +23559900 14 18337664317311263745 +23596394 208 18186515522986800299 +239999 70 18341896329218933060 +25222932 49 17485642981517426767 +2838139 119 13192347957353152126 +3004659 81 17968093080317314602 +312423 11 18200046139244051009 +32948 21 17895185576596630013 +339767 52 18412819175316903682 +3421961 26 18342452656085059216 +38570 142 13541312061646389978 +44062 13 18410007711631996719 +4463277 69 18342175561631936580 +46194498 28 17096951258585385111 +474 4 9439403531856272202 +49207404 50 11095880492633103276 +5207 123 18340767044371394151 +5281201 14 17968374645525047293 +59682541 52 18189597407489217423 +7808743 9 9510298951216373802 +7970288 3 18270964531661408926 +8988823 20 16987984090063947929 +94968 8 18410016524809883906 +960060 61 17967256386048500230 +9709674 26 18189897694111363459 + +> +380.16 +11.95 +2.73 +1.25 +10.47 +0.7 +0.23 +-8.13 +2.9 +-2.12 +-0.2 +-0.46 +-0.08 +0.38 + +> +790.06 + +> +218.3 + +> +2 +5 +10 + +$$$$ +19529 + -OEChem-09031415243D + + 32 33 0 0 0 0 0 0 0999 V2000 + -6.1218 0.8759 -1.7066 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5277 0.6238 1.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2380 0.2162 0.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3371 -0.2105 -1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8002 1.5492 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6246 -0.6553 -1.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1829 -0.7018 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8193 -0.4702 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2603 0.7475 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0150 -1.4578 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9079 -0.0094 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1033 0.9779 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3486 -1.2273 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7100 -2.0800 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1351 0.3762 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5981 0.0442 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4744 0.1128 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0611 -0.1602 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0679 0.6478 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4479 0.6666 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5596 0.1343 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8117 1.5205 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4191 -2.4052 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5369 1.9219 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9686 -1.9973 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3190 -2.0764 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3054 -2.3886 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9036 -2.7967 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8432 -1.0066 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6013 0.9894 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2596 1.0235 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3935 -0.0570 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 18 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 31 1 0 0 0 0 + 21 32 1 0 0 0 0 +M END +> +19529 + +> +0.8 + +> +1 +176 +143 +134 +206 +154 +190 +221 +175 +169 +216 +203 +224 +155 +100 +138 +27 +122 +26 +107 +152 +131 +188 +88 +141 +97 +121 +30 +92 +123 +132 +213 +149 +145 +222 +11 +209 +140 +215 +208 +158 +124 +24 +200 +211 +72 +212 +163 +21 +177 +162 +50 +4 +54 +128 +136 +144 +189 +156 +108 +142 +19 +17 +59 +7 +51 +101 +60 +15 +174 +70 +104 +157 +39 +202 +167 +18 +214 +130 +127 +66 +192 +168 +179 +62 +95 +93 +55 +5 +194 +110 +64 +161 +76 +170 +173 +171 +116 +160 +3 +37 +25 +85 +159 +129 +146 +61 +114 +117 +220 +153 +165 +197 +83 +150 +13 +68 +52 +78 +125 +172 +193 +120 +217 +103 +8 +80 +58 +148 +79 +133 +28 +119 +98 +34 +185 +86 +96 +118 +81 +139 +44 +109 +2 +56 +77 +75 +204 +33 +151 +178 +181 +14 +35 +46 +57 +112 +49 +218 +36 +183 +166 +91 +102 +22 +9 +137 +38 +82 +115 +164 +48 +63 +210 +84 +219 +205 +223 +186 +90 +40 +99 +23 +69 +184 +94 +45 +106 +105 +32 +73 +182 +41 +53 +10 +180 +29 +71 +195 +147 +126 +47 +207 +187 +67 +89 +42 +20 +191 +198 +74 +6 +16 +31 +87 +43 +65 +199 +113 +12 +135 +111 +196 +201 + +> +28 +1 -0.29 +10 -0.15 +11 0.08 +12 -0.15 +13 -0.15 +14 0.3 +15 0.57 +16 0.64 +17 0.05 +18 0.81 +19 -0.15 +2 -0.29 +20 -0.15 +21 -0.01 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +3 -0.23 +30 0.15 +31 0.15 +32 0.15 +4 -0.28 +5 -0.57 +6 -0.57 +7 -0.48 +8 0.12 +9 -0.15 + +> +6 + +> +5 +1 4 acceptor +1 5 acceptor +1 6 acceptor +5 4 17 19 20 21 rings +6 8 9 10 11 12 13 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00004C4900000001 + +> +69.0022 + +> +25.377 + +> +10354089 29 15574715798674245778 +10366900 7 12967132709369583206 +106641 1 15936700332675460321 +10835480 77 17988074608260837760 +11315181 36 18272373104502441472 +11401426 45 18407759248295743714 +11646440 116 18409176510379148737 +12091667 2 17458061573832123915 +12166972 35 11819279953298348390 +12236239 1 16805321098022990424 +12390115 104 18268716004791910705 +12516196 113 15051730893488016002 +12596602 18 15285359517899289620 +12616971 3 16732986461172294302 +12916748 109 18187652374938902489 +13167372 99 15936403412463623156 +13288520 33 12247679379284103947 +13533116 47 18337388232914323994 +13668630 136 14620797110722652460 +14251764 18 8142082066194939750 +14251764 46 15339119035279994916 +15048467 5 17240479191651474077 +15183329 4 18272930501105385755 +15716309 27 14129060331051938561 +17834072 33 14908175369889633964 +18222031 100 11095879341624222083 +19489759 90 18410856568240273682 +200 152 15841555163001186178 +20281389 69 17530963587946430764 +20645477 70 16988570044088995198 +20681677 155 18411981369152862787 +21150785 3 18060410336012037399 +21267235 1 18337674235029092451 +220451 1 18260547831508417538 +22224240 67 12035451661728102680 +23198884 109 17489591147684648491 +23402539 116 18335416898316442310 +23536379 177 16845575296705253353 +23557571 272 18341620278712493244 +23559900 14 18059285573528022097 +293599 30 18259983764894913747 +29717793 49 15410622475900810840 +300161 21 18261104171216954802 +347723 3 17894349986097656304 +34797466 226 17560805454679546984 +3545911 37 18341896285604550473 +4073 2 18272090547621597122 +4340502 62 15357697470237684728 +5283173 99 18202285754029769848 +542803 24 17240482529052046354 +59755656 520 16805321119630105683 +7226269 152 18333732420559059129 + +> +407.45 +17.91 +1.33 +1.15 +5.93 +0.44 +0.16 +-5.05 +1.01 +-1.58 +0.03 +-0.35 +-0.12 +0.37 + +> +849.997 + +> +233.3 + +> +2 +5 +10 + +$$$$ +19009 + -OEChem-09031415243D + + 48 51 0 0 0 0 0 0 0999 V2000 + -5.9807 0.1538 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6590 -2.1422 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4898 1.5374 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0198 -0.7400 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3070 1.2631 0.1053 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.4693 2.5254 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6955 2.4450 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3177 0.0498 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4880 1.2271 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7932 0.0620 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6571 1.3537 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4653 -1.1157 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4704 0.2230 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8619 -1.0406 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8888 1.2483 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5600 -1.0605 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6210 0.1197 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9573 -1.0319 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8717 0.3192 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6680 -2.1905 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6605 -0.8298 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0589 -2.0838 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9663 -3.0800 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5806 1.3752 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7948 2.0565 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6523 -0.6444 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1619 3.3642 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7254 2.6448 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4072 2.3668 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2906 3.3564 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0589 2.3601 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0084 -2.0936 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3449 2.1774 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0792 -1.9784 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2173 -3.1801 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6654 -2.9843 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8948 2.1326 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5372 1.4264 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2166 3.0576 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5315 -3.9037 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0476 -3.4826 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5803 -2.6133 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3062 1.6193 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3670 2.1952 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6649 1.2230 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3137 0.2498 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7316 -0.5695 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4472 -1.5383 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 16 2 0 0 0 0 + 11 13 2 0 0 0 0 + 11 31 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 21 2 0 0 0 0 + 20 22 2 0 0 0 0 + 20 35 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 37 1 0 0 0 0 + 25 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 26 46 1 0 0 0 0 + 26 47 1 0 0 0 0 + 26 48 1 0 0 0 0 +M CHG 1 5 1 +M END +> +19009 + +> +0.8 + +> +1 +2 + +> +29 +1 -0.36 +11 0.21 +12 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 0.08 +19 0.08 +2 -0.36 +20 -0.15 +21 0.08 +22 -0.15 +23 0.28 +24 0.28 +25 0.28 +26 0.28 +3 -0.36 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 -0.36 +5 -0.21 +6 0.49 +7 0.14 +8 0.36 +9 -0.14 + +> +4.4 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +6 13 14 19 20 21 22 rings +6 5 6 7 8 9 10 rings +6 5 8 11 12 13 14 rings +6 9 10 15 16 17 18 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00004A4100000001 + +> +123.4359 + +> +40.687 + +> +10 15 18339630219091241384 +10622 236 16910017918830632527 +10835480 77 18411129260426342481 +10906281 52 18198920132252864277 +11045977 3 18412824702654587424 +11135609 12 17896332487910779107 +11488393 25 17272307755785481326 +11524674 6 17346877841129506839 +11578080 2 16807559566105416686 +11963148 33 18410570695735374534 +12166972 35 17749114404701070148 +12236239 1 17489585675759409893 +12403259 415 18409722942225913972 +12516196 113 18272647948492804049 +12596602 18 17417539123697493115 +12788726 201 18188487952542776169 +13402501 40 18410012139152597435 +13533116 47 17604703361865946642 +14341114 176 18410860953871543793 +14790565 3 17688876757982913500 +15131766 46 15265336372091603768 +15183329 4 18337951195562327081 +15196674 1 18410292540418963619 +15352361 1 18409449198100217019 +15361156 5 18113911480460269045 +15927050 60 17621884614261692852 +15961568 22 17603871152303333364 +16087824 20 18191868930199621957 +17349148 13 17675927599151546498 +17492 89 18337953377242878202 +17844677 252 18342463637884048264 +1813 80 17240202136111884141 +18608769 82 18411136957418491950 +18681886 176 18335704975195911412 +19141452 34 18411139130729979007 +200 152 18131347466796447393 +21236236 1 18269274569778842945 +21267235 1 18410863139534987815 +221357 26 18271527499179008836 +221490 88 18335707199435050475 +22149856 69 18267882725332917819 +23402539 116 18334573559992118975 +23559900 14 18409163311801891721 +239999 70 18272654546005559022 +3004659 81 18186801370398519284 +335352 9 18408603644226734821 +34934 24 18408597063920060163 +350125 39 18410857642726026132 +3545911 37 18335139765182428661 +4073 2 18187087286107826347 +4214541 1 18337110077255885481 +4325135 7 18187088321616658470 +5104073 3 18411418392922846345 +5283173 99 18115018594233354853 +59755656 215 18337111176830966454 +59755656 520 16225769610134157699 +9709674 26 18197218040259431654 + +> +506.61 +15.26 +2.81 +0.82 +0.21 +0.43 +0 +2.93 +1.73 +-1.33 +-0.11 +0.55 +-0.13 +1.42 + +> +1118.209 + +> +274 + +> +2 +5 +10 + +$$$$ +19003 + -OEChem-09031415243D + + 46 48 0 1 0 0 0 0 0999 V2000 + -0.8170 1.4846 0.4083 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5874 -2.6709 -0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2342 0.3887 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6385 -1.1185 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7419 -1.1316 0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1284 -0.7533 0.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9997 -0.9372 -0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1869 -1.4924 -1.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0556 -0.1398 1.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1461 -1.2845 0.7497 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9692 0.0933 -0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6183 1.5593 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3746 -1.7953 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3223 -0.4940 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3916 2.1445 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7767 2.4631 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0033 0.8983 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7430 -0.5572 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3074 -0.8847 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3870 -0.3012 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2914 2.0167 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0186 0.5717 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7169 1.9401 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2786 -0.1107 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1347 -1.9780 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7453 -0.1485 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8451 -0.7646 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0113 3.1354 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4528 2.2722 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3337 1.5046 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4385 3.4849 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2047 2.0910 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8250 2.5285 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9654 0.9887 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6240 1.0794 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4770 -0.4791 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9318 -1.5209 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5836 1.9587 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1332 2.9888 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0737 0.5354 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4411 0.4430 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4239 2.1452 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8690 2.7177 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4688 -2.4096 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8264 -1.2744 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1707 0.1446 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 20 1 0 0 0 0 + 3 46 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 20 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 44 1 0 0 0 0 + 8 45 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 +M END +> +19003 + +> +0.8 + +> +5 +26 +8 +18 +12 +7 +20 +21 +22 +16 +13 +27 +4 +19 +6 +3 +14 +17 +2 +23 +11 +15 +25 +1 +9 +24 +10 + +> +20 +1 -0.45 +10 0.28 +11 0.36 +12 0.23 +13 0.58 +14 0.33 +19 0.57 +2 -0.57 +20 0.66 +27 0.37 +3 -0.65 +4 -0.57 +44 0.36 +45 0.36 +46 0.5 +5 -0.57 +6 -0.59 +7 -0.65 +8 -0.99 +9 0.44 + +> +6 + +> +12 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 donor +1 8 cation +1 8 donor +3 12 15 16 hydrophobe +3 3 5 20 anion +4 6 9 10 13 rings +6 14 17 18 21 22 23 rings +7 1 6 9 10 11 12 13 rings + +> +23 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00004A3B00000005 + +> +51.6067 + +> +64.688 + +> +10498660 4 18264767671051924309 +10646746 165 18409731755593257108 +11370993 70 18344146986349992670 +11715629 250 18408323293782271702 +12166972 35 16950286242825569188 +12173636 292 18412826876171809487 +12236239 1 17967247598619415026 +12403814 3 18334857247024374795 +12596602 18 16371006364590007368 +12670546 177 18131064969664986783 +128620 24 18202285805278817328 +13224815 77 18407761421565149840 +13583140 156 17530687601895499393 +14251764 38 18410014351298703220 +14790565 3 18342748373506029233 +15196674 1 18410013221415927096 +17349148 13 16877946069919899971 +17492 89 18334854961580489226 +17802600 8 18333731316815657084 +18186145 218 18267308638070523668 +20645477 56 18413392055123716186 +20645477 70 16845302596858737174 +20715895 44 18335413543810165453 +21315764 268 18334847342872585900 +21524375 3 18261396615513837203 +21623110 236 18337680805638296825 +21652331 79 18334575775815312049 +21864079 5 18337676287005394057 +23227448 37 18339358685840226919 +23402539 116 18410848889261086239 +23557571 272 18131072636635115416 +23559900 14 18058450911749766806 +2838139 119 16661467564235233807 +351380 180 18261108582327592372 +3545911 37 18343305890246114726 +4028521 119 18334293162719688901 +4340502 62 16732984224127160819 +474 4 17677055754153797756 +5104073 3 18336267838416453472 +5281201 14 18130515132568369566 +633830 44 17916024551531538461 +9709674 26 18343310257900885334 + +> +438.76 +10.83 +2.49 +1.25 +2.29 +0.47 +-0.1 +2.51 +-0.39 +-0.7 +-0.3 +0.24 +0.01 +0.31 + +> +909.993 + +> +253.2 + +> +2 +5 +10 + +$$$$ +17507 + -OEChem-09031415243D + + 18 18 0 0 0 0 0 0 0999 V2000 + 1.9047 -0.5698 -0.0894 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8495 2.2509 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5021 -0.2057 1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0886 -1.6076 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9329 -2.0187 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5692 0.2752 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2299 -0.0675 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1112 1.2845 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7705 -1.0394 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1121 -0.6594 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4527 1.6647 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4531 0.6927 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5248 -2.0973 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7333 2.7142 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4964 0.9948 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0745 -0.6726 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4226 3.1243 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6753 -2.4876 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 5 2 0 0 0 0 + 1 6 2 0 0 0 0 + 1 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 18 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 1 0 0 0 0 +M END +> +17507 + +> +0.4 + +> +1 +2 +3 + +> +18 +1 1.49 +10 0.08 +11 -0.15 +12 -0.15 +13 0.15 +14 0.15 +15 0.15 +16 0.5 +17 0.45 +18 0.45 +2 -0.53 +3 -0.68 +4 -0.53 +5 -0.65 +6 -0.65 +7 -0.01 +8 0.08 +9 -0.15 + +> +1 + +> +7 +1 2 donor +1 3 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +4 1 3 5 6 anion +6 7 8 9 10 11 12 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +7 + +> +0000446300000001 + +> +19.8932 + +> +35.577 + +> +10857977 72 18341602724563495203 +12423570 1 11492812359288133885 +12716758 59 18122621656777209721 +12932764 1 17632855317385913223 +14128692 85 18340497762775383237 +161256 15 18267306615251768557 +16945 1 18411699881064117269 +17990270 104 18410576214250040258 +20645477 70 18050280664266855207 +20871998 184 18201717319265727495 +21040471 1 18050849909876863021 +23552423 10 18188496752640458750 +23559900 14 17911236114781052046 +241688 4 18266463096358983904 +2748010 2 18268993094221435519 +369184 2 17417235538239282299 +5084963 1 17980482256757834408 +528862 383 18048026668954092049 + +> +221.46 +4 +2 +0.79 +0.01 +0.32 +-0.1 +-1.3 +-0.06 +0.33 +0.06 +-0.51 +0.02 +-0.04 + +> +454.328 + +> +127.8 + +> +2 +5 +10 + +$$$$ +17134 + -OEChem-09031415243D + + 35 36 0 0 0 0 0 0 0999 V2000 + 1.5093 -2.1522 -0.0341 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3819 -2.7871 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4753 -2.6828 -1.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1711 0.1724 1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0361 1.6849 0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0874 -2.1200 0.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4186 -1.6464 -1.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9504 3.6116 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8932 0.2588 -1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9321 -0.4598 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0593 -1.2739 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5527 0.1508 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6497 0.2819 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5569 -0.1717 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8904 1.5029 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9876 1.6341 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6079 2.2445 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4828 0.5675 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3290 -0.8447 -1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9196 -0.3707 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9833 2.3999 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1362 -2.1175 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7750 -0.4049 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1668 -0.1718 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3718 1.9678 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7617 2.2014 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6397 -1.1158 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3988 4.0552 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7439 4.1501 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4261 -0.0782 3.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9534 -1.4633 2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9361 0.0353 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3284 3.2559 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8540 1.7766 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5243 2.7842 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 10 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 17 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 18 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 30 1 0 0 0 0 + 20 31 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 33 1 0 0 0 0 + 21 34 1 0 0 0 0 + 21 35 1 0 0 0 0 +M END +> +17134 + +> +0.8 + +> +1 +18 +21 +19 +10 +2 +24 +4 +16 +3 +11 +12 +23 +30 +25 +29 +8 +27 +9 +13 +26 +17 +22 +7 +20 +14 +5 +28 +6 +15 + +> +29 +1 1.45 +10 -0.01 +11 0.51 +12 -0.15 +13 -0.15 +14 0.08 +15 -0.15 +16 -0.15 +17 0.1 +18 0.39 +19 0.47 +2 -0.65 +20 0.28 +21 0.28 +22 0.42 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.4 +29 0.4 +3 -0.65 +4 -0.36 +5 -0.36 +6 -0.76 +7 -0.62 +8 -0.9 +9 -0.62 + +> +5 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 6 donor +1 8 cation +1 8 donor +3 7 9 19 cation +6 10 12 13 15 16 17 rings +6 7 9 11 14 18 19 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000042EE00000001 + +> +73.4092 + +> +45.689 + +> +10165383 225 17543124246694798172 +11640471 11 18202281407169074209 +12507560 18 16882459346119359267 +12633257 1 16515685562943385105 +128993 33 18053976044862704392 +13134695 92 18046340830082232502 +13693222 7 18201169826783254440 +14115302 16 17273398492551730295 +14142880 1 17620777392729335547 +15295992 7 18042135262598966985 +15664445 248 13901322868478411019 +16945 1 18042382712839522630 +17492 54 15045495764789522456 +17980427 23 17771309073072582890 +18522851 12 9222686568865112220 +18981168 100 18263383501813101402 +192875 21 18052510434580868796 +19765921 60 18200868586441147547 +20510252 161 17616532200125995518 +21475661 188 17606955101814320781 +21524375 3 18125452044842254226 +23175994 123 17390519488802226922 +3286 77 17678183698365035027 +474 4 18334845122026016005 +49207404 50 18115891679664479769 +5262128 65 15625944312738636496 +5939293 188 18194399987725440148 +6992083 37 17341258060536681826 +7832392 63 18269265760177874719 +81228 2 17114405078280268058 +9981440 41 18119795048574153680 + +> +392.62 +5.68 +3.34 +1.92 +1.92 +0.58 +-0.91 +4.23 +0.17 +-2.22 +0.46 +1.12 +-0.47 +-0.26 + +> +819.693 + +> +223.9 + +> +2 +5 +10 + +$$$$ +16490 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + -1.2727 0.2109 -1.3078 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3022 -3.0270 0.7463 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0651 -0.0445 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2380 2.3963 1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3449 1.8616 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7822 0.7357 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1251 0.1630 -1.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8838 0.3801 0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9721 -0.8527 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4119 -0.7006 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1486 0.5224 0.0393 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1589 -0.1443 -0.5122 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8605 -2.0248 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1771 1.5833 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2844 -1.6178 -0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2692 1.8102 0.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6294 0.6790 0.5678 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2272 -1.9932 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2003 0.6924 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6556 -1.8556 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3326 -0.6719 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3966 0.6500 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8523 -2.5944 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7237 1.0579 2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3413 1.7866 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4514 -0.8280 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6990 -0.1215 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4536 1.6346 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0947 0.3125 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7907 -0.9891 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2952 -0.5322 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8416 -2.1630 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5250 -2.9631 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1100 1.4292 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7692 2.4933 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8986 -1.6871 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7153 2.5503 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7475 -2.8224 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2465 -2.2930 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3046 0.7307 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8595 -0.0511 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6904 1.6656 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6646 -1.7451 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2140 -2.6503 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8611 -2.3454 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8948 -3.6022 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7460 0.9230 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0676 0.4510 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4703 2.1080 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0241 0.8943 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9285 2.7906 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2752 3.2199 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9221 -1.7968 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8856 -0.5251 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7173 -0.9091 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 2.4733 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6638 1.0577 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 50 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 52 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 27 1 0 0 0 0 + 6 57 1 0 0 0 0 + 7 29 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 26 2 0 0 0 0 + 22 27 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 51 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 56 1 0 0 0 0 +M END +> +16490 + +> +0.8 + +> +1 +2 + +> +25 +1 -0.34 +11 0.34 +12 0.34 +16 0.28 +17 0.28 +2 -0.34 +20 0.48 +21 -0.28 +22 0.45 +25 -0.29 +26 -0.14 +27 0.34 +28 -0.14 +29 0.54 +3 -0.68 +4 -0.68 +5 -0.57 +50 0.4 +51 0.15 +52 0.4 +53 0.15 +56 0.15 +57 0.4 +6 -0.68 +7 -0.57 + +> +3.4 + +> +12 +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +5 8 9 12 13 15 rings +6 10 11 17 18 20 21 rings +6 17 21 25 26 28 29 rings +6 8 9 10 11 14 16 rings + +> +29 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000406A00000001 + +> +99.4198 + +> +61.004 + +> +10366900 7 18060697294907669488 +10498660 4 18334016094321297635 +10863032 1 18412271614146511802 +10906281 52 18271821081536593089 +11315181 36 18131353029011457760 +12011746 2 18411976975110830565 +12236239 1 17846215523128415028 +12596602 18 14189574143798851838 +12788726 201 18129095637234912009 +13140716 1 18266754638929414816 +13224815 77 18411706473733408778 +13533116 47 18131065992215641855 +13583140 156 18272369801682984262 +13782708 43 16558203601150101396 +14790565 3 17978234851160819785 +14931854 50 18337945706567580653 +15196674 1 18409168770694697434 +15238133 3 14635151183404390175 +15788980 27 16805325513333805656 +16752209 62 18189331260765274617 +16945 1 18334021600954778417 +17349148 13 18201722817155883085 +18608769 82 18261114127895496755 +19862831 5 18335420132442698763 +200 152 17917988369925485205 +20511986 3 17968081041402365682 +20715895 44 17968651619033251165 +20775438 99 17266334379958295575 +21267235 1 18337402615999947946 +21279426 13 18265613187288384517 +221357 26 18340477899242677365 +22393880 68 18260823838796354075 +23402539 116 18260265274526612390 +23557571 272 18409174333204853554 +23559900 14 18411414055069563528 +23569914 152 17050493241684873612 +3004659 81 18188489073645167342 +34934 24 18260544507003133834 +350125 39 18263092161908214521 +3545911 37 18408325496815664403 +3633792 109 18337665296648008469 +5104073 3 18336836299040035202 +5283173 99 18334852771215349981 +59755656 215 18336266756886807382 +9709674 26 18340778035346042678 + +> +552.91 +11.84 +2.48 +1.37 +4.08 +0.94 +-0.11 +-0.9 +3.95 +-0.11 +-0.36 +-0.79 +-0.18 +0.83 + +> +1205.092 + +> +301.5 + +> +2 +5 +10 + +$$$$ +16363 + -OEChem-09031415243D + + 52 55 0 0 0 0 0 0 0999 V2000 + 6.1202 -3.8988 0.0320 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7928 -1.7545 1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0722 2.2166 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1611 2.2644 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2553 -0.2125 0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0148 -2.2964 0.6575 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4130 0.9523 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1824 0.6619 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9865 1.4494 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2343 1.8618 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0110 2.6227 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1068 3.3792 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5819 -0.2999 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3709 2.9653 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8719 -1.4541 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0421 -1.5832 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0820 1.7814 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3884 0.6335 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3190 -1.9970 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6902 0.2366 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3848 1.3983 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1502 -1.0641 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8490 -0.0157 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5172 -0.7530 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5912 -0.5329 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9503 -2.0765 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0242 -1.8564 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7038 -2.6282 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9745 1.7587 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4936 0.4094 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6323 -0.2088 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5082 0.6500 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8686 1.7587 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6192 1.5331 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7112 2.6941 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5284 3.4934 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6928 2.8959 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6632 4.2593 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3907 3.6762 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2009 2.7814 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0534 3.8263 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0839 -3.2563 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4167 0.9114 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3159 2.0227 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0540 1.6363 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6707 -2.9961 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3604 0.9402 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1672 -1.3422 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9469 -0.3432 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8431 0.0548 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7044 -2.6768 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6098 -2.2867 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 21 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 42 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 16 19 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 50 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 51 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 52 1 0 0 0 0 +M END +> +16363 + +> +1 + +> +1 +240 +52 +331 +172 +48 +459 +356 +136 +286 +126 +261 +87 +99 +353 +29 +151 +497 +481 +441 +134 +76 +249 +137 +135 +3 +413 +479 +7 +483 +492 +191 +19 +180 +363 +278 +58 +2 +461 +364 +33 +18 +157 +156 +327 +192 +429 +16 +326 +213 +280 +339 +14 +129 +69 +380 +435 +25 +265 +470 +55 +195 +51 +262 +34 +409 +174 +291 +312 +242 +17 +474 +223 +54 +171 +38 +354 +444 +415 +487 +173 +350 +35 +78 +336 +229 +389 +164 +318 +485 +28 +419 +385 +443 +302 +207 +198 +125 +431 +368 +95 +10 +203 +167 +32 +97 +208 +217 +57 +408 +493 +59 +22 +114 +36 +224 +12 +246 +245 +65 +146 +391 +15 +433 +150 +68 +85 +507 +511 +4 +231 +228 +491 +466 +214 +237 +194 +253 +288 +190 +9 +123 +264 +43 +27 +355 +159 +436 +153 +6 +293 +60 +239 +347 +342 +8 +424 +236 +140 +425 +5 +42 +290 +314 +40 +20 +375 + +> +34 +1 -0.19 +10 0.27 +11 0.27 +12 0.27 +13 0.12 +15 0.69 +16 0.12 +17 0.06 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.42 +22 -0.15 +23 0.09 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.19 +3 -0.57 +4 -0.81 +42 0.37 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.48 +50 0.15 +51 0.15 +52 0.15 +6 -0.55 +7 0.3 + +> +7.2 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 cation +1 6 donor +5 5 6 13 15 16 rings +6 13 16 18 19 20 22 rings +6 23 24 25 26 27 28 rings +6 4 7 8 9 10 11 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00003FEB00000001 + +> +71.0244 + +> +40.698 + +> +10254770 206 18264471932969495818 +10622 236 18341333305924383984 +10673678 19 7925638816451770157 +117089 54 18055644919553489438 +11796584 16 17968652855878324361 +12124843 1 18114188514647200070 +12166972 35 18259989266558083860 +12760667 363 18343303652114778233 +13533116 47 18342175617509138232 +1361 87 17969241030565409746 +13782708 43 18339073904466523437 +13885169 86 8502368944919567446 +13911852 28 18412825780812873372 +14251764 75 8862649206138659414 +14866123 147 18197222447212823977 +14910302 57 18114452422727426980 +14931854 50 18114754767714911686 +15183329 4 18187079564078394057 +15475509 8 17312817165713735893 +155225 6 9367050182513958342 +15803439 3 16813525839148997932 +16067689 134 18047751495270197205 +18393751 57 10231757803870318421 +19304671 126 13118294633809970798 +19958102 18 18186792596002074933 +20028762 73 18271525304361641278 +208703 8 18339638916026027582 +21279426 13 18334568049723041149 +21315764 119 17967531289936348781 +21585483 132 17843946264658476583 +21641784 216 14851868245633946997 +21703447 108 18201152260790111904 +2215653 11 18336824290327253605 +23559900 14 18337385071665354513 +2748736 6 8502367798337463518 +3004659 81 18186799188734390128 +345986 75 17704078408216602504 +3472631 163 11241975871523792952 +3729539 64 18409445912566293451 +397830 11 10591759930974855245 +404807 14 18190744124321399027 +42767 28 18113059324594714826 +437795 70 16733261266233717061 +437815 12 18412261739869251925 +46194498 28 17531806990727503692 +5364581 5 10087638222031661247 +5951187 136 10809348798423870322 +6695519 79 17187307088168407697 +6697151 62 18058710481987586285 +7970288 3 18266741282203602954 + +> +542.27 +19.61 +3.95 +1.22 +3.07 +0.16 +-0.07 +-16.45 +6.07 +-5.1 +-0.68 +-0.01 +0.07 +-0.15 + +> +1170.239 + +> +298.5 + +> +2 +5 +10 + +$$$$ +16231 + -OEChem-09031415243D + + 23 23 0 0 0 0 0 0 0999 V2000 + -2.3546 2.6599 -0.5229 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6926 -1.6986 -1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0899 -1.1792 0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5153 0.8520 -0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2504 -2.6725 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1600 0.5125 -0.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9055 0.3375 0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6599 1.7951 0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6926 -0.1091 1.4587 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0703 -0.3859 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8098 -1.3886 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5686 0.0638 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7954 1.0616 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3465 -0.5957 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8080 0.7473 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8554 -3.3770 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7430 -2.7485 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4387 -0.4193 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1530 1.2884 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8490 2.5074 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1193 1.8881 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1200 -0.9450 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1941 0.0702 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 14 1 0 0 0 0 + 12 13 1 0 0 0 0 +M END +> +16231 + +> +0.6 + +> +1 +8 +10 +4 +12 +6 +3 +7 +13 +9 +5 +2 +11 + +> +23 +1 -0.18 +10 0.4 +11 0.41 +12 0.41 +13 0.49 +14 0.69 +15 0.55 +16 0.4 +17 0.4 +18 0.4 +19 0.4 +2 -0.57 +20 0.4 +21 0.4 +22 0.4 +23 0.4 +3 -0.62 +4 -0.62 +5 -0.9 +6 -0.66 +7 -0.9 +8 -0.85 +9 -0.85 + +> +2 + +> +10 +1 2 acceptor +1 4 acceptor +1 5 cation +1 5 donor +1 6 donor +1 7 donor +1 8 donor +1 9 donor +3 3 7 12 cation +6 3 4 10 11 12 13 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +33 + +> +00003F6700000001 + +> +63.9563 + +> +50.878 + +> +10608611 8 18340770342758948204 +11132069 177 18341334499761508465 +12251169 10 18187922932462395380 +12382932 28 18337398256618334753 +13839132 238 18411137991851619228 +15219456 202 18270683065083832012 +15490181 7 18338235938708710103 +15775835 57 18335982055730086184 +16945 1 18335991955497756543 +17804303 29 18117559518381460706 +17846911 113 18410008853734672569 +18186145 218 17987244339205017005 +19786989 88 17274824610440292869 +20510252 161 18411984658871068593 +20871998 184 18125445460193386775 +21524375 3 18201429307438306854 +21947302 44 17988368083032976234 +22445834 79 17458613493834814906 +23211744 41 18343024350296424687 +23402539 116 18197205069832997511 +27216 239 17555717056695053712 +2748010 2 18191034404324016733 +305870 269 18191016816174554402 +5255222 1 17612039170196713629 +7364860 26 17979070483870383791 +8050 44 18342171120651998889 +81228 2 18123480641710441243 +90316 7 18041550446730073797 + +> +269.83 +5.34 +2.37 +1.01 +0.61 +0.04 +0.03 +2.8 +1.52 +-0.49 +-0.11 +0.52 +-0.06 +0.87 + +> +560.641 + +> +155.3 + +> +2 +5 +10 + +$$$$ +15723 + -OEChem-09031415243D + + 41 43 0 0 0 0 0 0 0999 V2000 + 0.3341 -0.1807 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9515 -1.8026 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2878 -0.5749 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0439 -0.0422 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4915 -2.0668 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 0.2144 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7951 -2.5771 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7993 -0.3861 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1451 1.4459 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2530 -0.8279 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0352 1.7759 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1609 -0.9435 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5857 2.3727 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4408 -1.3766 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2065 3.1245 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3365 -1.6558 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4145 3.7213 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6163 -2.0891 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4816 4.0972 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5641 -2.2286 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1897 -0.4548 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5256 -2.2475 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6806 -2.6858 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5069 1.2429 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6648 0.2355 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7335 -2.5528 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9399 -3.6244 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6742 0.1599 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7848 -0.2621 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7951 -2.1658 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0769 0.5470 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6101 1.0744 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0229 -0.4953 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2740 2.1212 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7348 -1.2729 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9003 3.4180 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0768 -1.7608 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9751 4.4795 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7961 -2.5315 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6148 5.1472 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4803 -2.7816 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 31 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M END +> +15723 + +> +0.6 + +> +2 +3 +4 +5 +7 +6 +1 + +> +29 +1 -0.68 +10 -0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.9 +20 -0.15 +30 0.36 +31 0.4 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.57 +40 0.15 +41 0.15 +7 0.27 +8 0.27 +9 -0.14 + +> +4.2 + +> +7 +1 1 acceptor +1 1 donor +1 2 cation +1 2 donor +6 10 12 14 16 18 20 rings +6 2 3 5 6 7 8 rings +6 9 11 13 15 17 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00003D6B00000002 + +> +69.3876 + +> +35.522 + +> +10165383 225 17036151731861532181 +10670039 82 18335991930973314092 +108231 29 18262236749966955786 +1100329 8 18337675217811920137 +11101153 10 18408889556031191020 +11265709 11 18410859866907272755 +11578080 2 16986274310680241003 +12507560 14 18341615974944473743 +12553582 1 18338250348123599498 +12730499 353 17544762682862503171 +12788726 201 18121484778886732835 +13004483 165 18339629049847832139 +13132413 78 18412548738437590877 +13134695 92 18198048365128149757 +13140716 1 18411419505641622456 +13294875 104 17337591606043898257 +136203 1 18195243325923383651 +13681431 1 18265603471576624841 +13911987 19 18190462856226059086 +14178342 30 18048018698196807498 +14787075 74 17898854818839933874 +14790565 3 17832999608053838344 +14817 1 8136140034200349845 +14866123 147 17616245888594772859 +14955137 171 18051427441655970786 +15230672 131 17036413429016174292 +15490181 7 17328301342510503343 +15906896 17 17981599373335354527 +16945 1 18120372326390365214 +1813 80 18058187153080415102 +18785283 64 17756427428151203937 +19591789 44 17039797733709158522 +21041028 32 18339370754946235313 +21120745 212 18267043707756347388 +21524375 3 17476073527788127576 +21731228 192 17547576972360844176 +22112679 90 18198650832743527153 +2255824 54 17981045537339640479 +23175994 123 18335984250611705639 +23419403 2 17537115454261562308 +23526113 38 18044067216219542631 +23558518 356 17978504230976179910 +25 1 17119189036119142093 +25222932 49 15881049663510363305 +298252 57 16049524278327686012 +3091708 16 9208987688948588536 +3187 122 18121748786690653440 +3729539 64 17610929033326912780 +458136 41 17397840449678497595 +495365 180 17832969921829783863 +5845 1 13376392295968037933 +6443956 14 18337107972737799671 +7364860 26 18049159170346981427 +7471813 234 18058720459485940311 +81228 2 18265328413296820248 +84936 182 17694224774192392537 +9981440 41 16764444464407151978 + +> +400.74 +5.09 +4.73 +1.22 +2.53 +4.45 +0.15 +-5.05 +-0.16 +-3.53 +-1.15 +0.59 +0.14 +-0.37 + +> +869.359 + +> +216.4 + +> +2 +5 +10 + +$$$$ +15548 + -OEChem-09031415243D + + 53 55 0 1 0 0 0 0 0999 V2000 + 3.4121 -1.4373 1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7360 -1.7943 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8201 -2.7655 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1331 -1.7950 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3930 3.1072 -0.1477 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3042 2.3150 0.9015 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2255 1.2170 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4439 3.3193 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7570 1.9779 -1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4375 1.0589 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7648 1.6893 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9223 0.3754 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8419 4.4084 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6576 0.7609 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2686 0.0335 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7610 -0.6331 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9266 -0.8102 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3225 -0.5848 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8141 1.2523 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1529 -1.4484 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6444 0.3888 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3138 -0.9617 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7418 -2.6284 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1064 -1.4607 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0087 -3.1440 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1762 -2.4403 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9459 2.9847 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3699 3.8496 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0893 3.9345 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4031 2.1533 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1632 1.4995 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3715 2.4603 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3083 1.1478 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8191 0.5061 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5359 4.3023 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3907 4.9539 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0020 5.0323 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4096 -0.0992 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4427 -0.9888 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0941 2.2980 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5483 0.7743 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8071 -2.3845 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3928 -3.1682 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5384 -3.2712 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6210 -2.3499 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5786 -1.1519 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1955 -0.6645 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0376 -2.6410 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5097 -2.9061 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8456 -4.2241 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7605 -3.0701 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7357 -3.0746 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8601 -1.7002 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 14 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 40 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 +M END +> +15548 + +> +0.8 + +> +10 +26 +72 +46 +35 +2 +71 +69 +47 +67 +45 +16 +19 +3 +79 +30 +36 +48 +64 +12 +5 +31 +9 +29 +73 +33 +11 +74 +25 +1 +18 +13 +56 +27 +53 +76 +32 +68 +62 +77 +20 +4 +52 +28 +63 +8 +23 +24 +70 +66 +49 +61 +34 +43 +75 +65 +21 +14 +60 +7 +44 +42 +15 +80 +38 +55 +51 +22 +58 +37 +6 +78 +54 +17 +41 +57 +39 +40 +50 +59 + +> +31 +1 -0.36 +10 -0.14 +11 0.14 +12 -0.15 +13 0.27 +14 -0.14 +15 -0.15 +16 0.08 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.36 +20 0.08 +21 -0.15 +22 0.08 +23 0.28 +24 0.28 +25 0.28 +26 0.28 +3 -0.36 +34 0.15 +38 0.15 +39 0.15 +4 -0.36 +40 0.15 +41 0.15 +5 -0.81 +6 0.41 +7 -0.14 +8 0.27 +9 0.14 + +> +6.8 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +6 14 18 19 20 21 22 rings +6 5 6 7 8 9 10 rings +6 7 10 12 15 16 17 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00003CBC0000000A + +> +116.7683 + +> +40.627 + +> +104564 63 18120098286118140344 +11578080 2 18116692076801210908 +12035759 4 17968672510175898910 +12156800 1 16385568107240186403 +12403259 327 16198202533931678738 +12422481 6 17326063849676701585 +12553582 1 18334020458150612530 +12633257 1 17916583116486777690 +12788726 201 18192437367996952248 +13004483 165 18190717809304722792 +13911987 19 16519108343431650782 +14251757 17 14418136175515572102 +14341114 328 11671772806284063071 +16752209 62 18121781629872619912 +17980427 23 17474070655636301889 +18981168 100 15069174744621781385 +20567600 347 17111274776801544979 +20600515 1 18271226309632510115 +20626108 58 18272645796692881815 +20775438 99 17550650550027895055 +20775530 9 18411696612636560575 +21452121 199 18339641238764506001 +23419403 2 17483347029303301673 +23559900 14 17988641840254247016 +238 59 17682690866651019891 +3027735 51 17908409265420367325 +35225 105 17842263783922825814 +4280585 95 18409167710560254148 +460360 51 18196943382297913019 +484985 159 17103933960702947658 +8988823 20 11887138534663907699 +90525 40 17755317672900190184 + +> +506.61 +7.36 +4.49 +1.78 +0.98 +2.54 +-0.18 +-7.89 +1.76 +1.39 +0.33 +-1.35 +-0.06 +-1.27 + +> +1077.18 + +> +284.8 + +> +2 +5 +10 + +$$$$ +15488 + -OEChem-09031415243D + + 53 54 0 0 0 0 0 0 0999 V2000 + 0.5282 -0.9106 -1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8741 -1.5016 -0.0532 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.5426 -0.2403 0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2262 -0.4727 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4570 -2.8027 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0872 -1.7523 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7259 -0.9785 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6506 0.8465 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6022 -3.3177 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7311 -2.7756 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5070 -0.7128 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6976 1.8284 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9931 1.0755 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8495 0.1210 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0924 3.0547 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3879 2.3019 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4376 3.2914 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8506 -0.8390 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1075 1.4292 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1391 -0.4827 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3961 1.7855 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5899 -2.2526 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0406 2.4758 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4118 0.8294 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0915 -0.8511 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4427 -0.3580 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6213 -2.6520 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1242 -3.5247 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3249 -0.8248 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9566 -2.0330 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0421 -0.1029 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4313 -1.7660 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2860 -4.2721 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5096 -3.5556 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8484 -2.6851 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6207 -2.9303 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4898 -3.7649 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9549 -2.4557 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6560 1.6714 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7488 0.3207 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3537 -0.0930 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3532 3.8278 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4356 2.4874 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7451 4.2470 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9422 -1.2147 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6240 2.8031 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5089 -2.8487 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8994 -2.7316 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1645 -2.2898 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3738 2.3744 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4617 2.4170 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4729 3.4809 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4148 1.1067 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 41 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 40 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 42 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 45 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 53 1 0 0 0 0 +M CHG 1 2 1 +M END +> +15488 + +> +0.8 + +> +1 +5 +10 +9 +6 +12 +3 +11 +4 +8 +7 +2 + +> +31 +1 -0.57 +11 0.57 +12 -0.15 +13 -0.15 +14 0.12 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.14 +19 -0.14 +2 -1.01 +20 -0.15 +21 -0.15 +22 0.14 +23 0.14 +24 -0.15 +3 -0.55 +39 0.15 +4 0.65 +40 0.15 +41 0.37 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +5 0.5 +53 0.15 +6 0.5 +7 0.56 +8 -0.14 + +> +8 + +> +5 +1 1 acceptor +1 2 cation +1 3 donor +6 14 18 19 20 21 24 rings +6 8 12 13 15 16 17 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00003C8000000001 + +> +113.198 + +> +25.371 + +> +10616163 171 18410856585741967852 +11405975 8 18334290942812609746 +11552529 35 18337383958699015518 +11763715 3 17905898319912158415 +12107183 9 18048871906092232746 +12553582 1 18049998093260866930 +12633257 1 18115014191959999930 +12788726 201 18264474243382020571 +13140716 1 18335413535615434624 +138480 1 16972240964834117573 +14251757 5 18340771446882398776 +14341114 176 18261119564448237464 +14787075 74 18411975846278554997 +14790565 3 18196376918170342752 +17492 89 18408322207240728034 +17844677 252 18337679714979600558 +18785283 64 17908427948692225915 +19930381 70 17330828540054394905 +20101258 96 18050855712773643899 +20775438 99 16763612396044949463 +21033648 144 18334283271827218844 +21033648 29 17702927211331616528 +21524375 3 18192989327577007551 +22182937 141 18410017615399560201 +22393880 68 18342741853876970860 +23227448 37 18410576167200903797 +23557571 272 18338806722339315062 +23558518 356 18041285468907058402 +23559900 14 18201431472766702960 +23598288 3 18338803419794548047 +474 4 18124593085700627017 +5081480 168 17199144065638564790 +5104073 3 18260541247819217592 +5309563 4 17760653959159377827 +543358 83 18335983065654061834 +7832392 63 18409726253687663248 +9981440 41 18341891836409192363 + +> +478.08 +10.17 +4.15 +1.15 +10.33 +0.04 +-0.04 +-3.29 +-0.17 +-4.6 +-0.14 +-0.81 +0.97 +-0.77 + +> +996.227 + +> +273.1 + +> +2 +5 +10 + +$$$$ +15478 + -OEChem-09031415243D + + 62 66 0 1 0 0 0 0 0999 V2000 + -1.5563 1.5115 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7737 -3.2526 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3507 0.4417 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8841 -0.2747 0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1841 1.9996 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6778 0.5549 -0.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7265 0.7088 0.6032 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2917 -0.8654 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7229 -0.4174 0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1393 -0.2480 0.8755 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2497 -1.9493 -0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6976 1.1804 0.5732 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0872 -1.7991 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4594 -0.8615 -0.9231 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7241 0.7866 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3274 2.1053 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7055 2.2810 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9216 -0.0186 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1737 -1.2941 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7980 -1.1336 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1238 1.3569 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0528 -0.4513 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5708 -1.1163 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1059 0.2851 -1.3703 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7721 -0.3085 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8240 -1.1810 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1584 0.9644 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5092 0.9952 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5715 0.6436 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8734 -0.3364 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0451 -1.9088 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6016 1.3311 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7473 -2.5969 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9492 -1.9959 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6672 -1.8690 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 0.4419 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8547 1.8475 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6613 2.8769 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3939 2.2967 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1052 3.2640 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5998 2.3019 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6607 0.6260 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5630 -0.6911 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8115 -2.3160 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0858 -1.2214 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2714 -2.1179 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9771 -1.1103 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5286 -0.3956 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2525 1.3444 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5939 2.3425 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8044 -1.4871 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0159 -0.2317 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3088 0.1917 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3389 -1.8607 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7129 -1.3209 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3014 0.4118 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4318 1.4749 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4892 -3.4246 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1908 -1.9066 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5191 -1.7001 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6426 1.8401 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9595 -0.2349 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 57 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 58 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 62 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 28 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 59 1 0 0 0 0 + 26 60 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 61 1 0 0 0 0 +M END +> +15478 + +> +0.8 + +> +1 +2 + +> +17 +1 -0.68 +11 0.28 +14 0.14 +2 -0.68 +24 0.28 +25 -0.28 +26 0.42 +27 -0.14 +28 0.71 +3 -0.68 +4 -0.43 +5 -0.57 +57 0.4 +58 0.4 +6 0.28 +61 0.15 +62 0.4 + +> +3.6 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 5 acceptor +5 4 25 26 27 28 rings +5 6 8 14 15 18 rings +6 10 12 19 21 23 24 rings +6 6 7 8 9 11 13 rings +6 7 9 10 12 16 17 rings + +> +28 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00003C7600000001 + +> +97.6566 + +> +61.131 + +> +10165383 225 18259707796161183374 +10674148 151 18343026563022174852 +11578080 2 16270503365153447386 +11796584 16 15051732010248065708 +12011746 2 18411987952994472110 +12166972 35 16343415198490946089 +12236239 1 18113618980286555182 +12403259 415 18334004004268415189 +12553582 1 18340753914857122612 +12596602 18 13984661438774513573 +12788726 201 18202006482202470648 +128620 24 14779541283825899700 +13140716 1 18264754635889426482 +13224815 77 17895184537177529966 +13583140 156 16629103580525416363 +14251758 9 17418372480681382677 +14787075 74 14345800465323705733 +14790565 3 18409453583014302757 +14840074 17 17749113296419925839 +15099037 51 18413671322318269310 +15183329 4 16343987983534281557 +15238133 3 18334848399260039120 +15475509 8 17987817206248708308 +15788980 27 13902190400353687151 +1601671 61 18409165489397543149 +16752209 62 18342453708230682040 +16945 1 18265307608454327670 +17349148 13 11743845788978634050 +1813 80 16515398586635489885 +18186145 218 18339908402941432332 +18608769 82 18263649635082501290 +192875 21 12319459917597870850 +19319366 153 17603579730039550314 +20691752 17 17314491816068895834 +20739085 24 18261111850834972333 +20832881 197 18201438047707271464 +21033648 29 18340483464918926129 +21279426 13 18342461396127202805 +21285901 2 17988092075966514956 +22149856 69 11098137692107351765 +23522609 53 17969523553076426925 +23559900 14 17988639744268008520 +3004659 81 18335143051776922094 +3009799 131 9871474180113189803 +335352 9 18413386523279653286 +350125 39 18409729530315225916 +404807 14 14255776666319410844 +4058900 60 18188779323339966075 +4325135 7 13406793349967760132 +495365 180 17203038690675214474 +5104073 3 18335412496054014425 +542803 24 18113336409834682237 +58260988 393 14923941211132843725 +59755656 215 17631738166570084885 +633830 44 18272357711413414693 +6913067 236 9727633877864117763 + +> +546.88 +12.33 +2.23 +1.5 +5.18 +0.35 +0.03 +-3.06 +-1.28 +0.08 +0.29 +-0.95 +0.04 +0 + +> +1185.665 + +> +297.9 + +> +2 +5 +10 + +$$$$ +15443 + -OEChem-09031415243D + + 46 48 0 0 0 0 0 0 0999 V2000 + -5.6839 3.6458 0.3404 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0845 -2.2906 -0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8333 -1.9460 0.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1778 -0.3656 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6932 1.2247 1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1667 -1.4411 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0644 -2.2394 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9969 -0.1581 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9234 -0.9827 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0045 -3.1408 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3146 -2.8115 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2757 0.4937 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1218 -1.7336 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9244 0.5813 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4664 -1.4418 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0593 -0.0837 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0171 1.4307 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7587 2.0395 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4485 2.1771 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7789 0.6259 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8643 0.4112 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3325 1.8972 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4177 1.6826 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1518 2.4255 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2784 -1.1683 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7165 -2.1971 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6467 -3.0210 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8185 -2.6132 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2760 0.1402 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3924 0.6559 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4212 -0.2602 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8674 -1.2697 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5098 -3.9507 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2403 -3.5127 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1807 -2.5603 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9132 -3.7329 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5412 -0.8051 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3142 -2.0466 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6009 -0.0095 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5335 1.5085 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0555 2.5993 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2984 2.8449 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1587 0.2316 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0751 -0.1540 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1289 2.4747 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0547 2.0948 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 44 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 45 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 46 1 0 0 0 0 +M END +> +15443 + +> +1 + +> +1 +125 +494 +521 +32 +405 +460 +42 +222 +346 +482 +240 +47 +149 +8 +372 +487 +505 +284 +275 +437 +286 +4 +403 +199 +138 +456 +157 +5 +360 +341 +2 +57 +281 +62 +393 +90 +3 +192 +385 +408 +43 +503 +103 +163 +50 +292 +342 +94 +309 +15 +293 +37 +358 +24 +142 +29 +59 +362 +6 +12 +165 +100 +26 +28 +86 +427 +370 +471 +266 +469 +38 +445 +317 +300 +197 +76 +34 +241 +311 +23 +61 +183 +63 +19 +83 +278 +493 +55 +502 +40 +20 +45 +120 +9 +250 +31 +211 +72 +150 +217 +388 +336 +13 +391 + +> +31 +1 -0.19 +10 0.27 +12 0.41 +13 0.06 +14 -0.15 +15 0.42 +16 0.09 +17 -0.15 +18 0.16 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.19 +3 -0.81 +39 0.15 +4 -0.84 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +5 -0.62 +6 0.27 +7 0.27 +8 0.37 +9 0.37 + +> +7.2 + +> +7 +1 2 acceptor +1 3 cation +1 4 cation +1 5 acceptor +6 16 20 21 22 23 24 rings +6 3 4 6 7 8 9 rings +6 5 12 14 17 18 19 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00003C5300000001 + +> +67.7916 + +> +35.524 + +> +10042902 136 9727637198100898598 +100830 2 18334867094857793052 +10670039 82 18412262873935537118 +10864689 126 18341614755290059500 +10917259 69 18267872684227159580 +10937287 8 18410572860229560387 +11135609 201 18411426124544727323 +12107183 9 18261659390947155906 +12390115 104 18409736187409007358 +12422481 6 17095516280115943054 +14251764 30 10015865375129355480 +14251764 38 18196091272964705232 +14251764 75 18270127782169670057 +14347329 18 18342454854881227986 +14739800 52 18268973440941622178 +14790565 3 18042974362081083204 +14840074 17 17894917325434178333 +14931854 50 18131344190417226837 +14950920 106 14707501320860973797 +15163728 17 18341902874095672727 +15198563 99 17841421833422027495 +15348495 7 12179836238853474950 +15513586 35 16953679451778790677 +15519825 34 16226630584100821657 +155225 6 18196095435289499921 +15980000 95 17473827221776580470 +1768 23 17604730957236538788 +17780758 139 11746925491326434719 +18608769 82 18341054133604155555 +19438510 23 18259988162714461779 +20621476 21 10881942966863019824 +21279426 13 18272380763157032982 +21302155 148 18334576841046472269 +21401589 2 18260839189531774931 +21424621 283 18263361555379376216 +21585480 29 12253048376056623784 +23559900 14 17986391096713145726 +23569914 152 17412768120044272406 +23569914 2 17199626906010668552 +270888 7 18409449155103097301 +2748736 6 18336255786617413973 +2838139 119 18343015631866130954 +312425 54 12035988193358421782 +316301 35 8574417725647667742 +3459 39 18335128821896097140 +3472631 163 18270961229199783831 +397830 11 10881679174398516510 +437795 171 17756423764487527405 +44249763 50 17416109814953697474 +4487111 67 18266456508006973329 +484985 159 9583528590542447611 +5104073 3 17967247585439341979 +5283173 99 18200035169939209720 +54583773 228 18340197511652939333 +57724786 102 18189896418205545259 +59682541 52 16917073200917754142 +6034566 193 18271252608587610497 +6058803 2 18265592339581745219 +6299153 45 18335412427720023122 +636775 72 18049440650516315636 +7288768 16 18040721359576490731 +7808743 9 18411135857200268459 +7970288 3 9222934972852405321 +9849439 229 18336548210135252851 +9981440 41 18334297591195689611 + +> +465.82 +17.24 +3.77 +1.31 +6.7 +0.2 +-0.01 +-18.47 +2.11 +-3.15 +-0.5 +0.57 +-0.15 +-1.3 + +> +983.583 + +> +261 + +> +2 +5 +10 + +$$$$ +15376 + -OEChem-09031415243D + + 52 56 0 1 0 0 0 0 0999 V2000 + 0.2073 -1.7040 -1.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5288 -2.2163 1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3046 -3.6888 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3718 1.8219 0.6622 N 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6380 -0.2184 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2538 -0.6423 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6223 0.5429 0.7787 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2696 -1.8513 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1901 0.7445 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5860 -0.2241 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1719 -1.5610 -0.4339 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5580 -1.0859 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3841 1.0784 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6726 2.1951 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4873 1.9365 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6543 2.9117 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2060 3.1934 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8956 0.3295 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8197 1.6874 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1655 -2.2751 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0589 -2.6254 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0907 -0.2315 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9672 2.4968 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2153 0.5913 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1567 1.9360 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3920 -3.1413 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6228 0.2743 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6566 -2.6806 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2289 -2.2129 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0924 -1.0037 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6565 -0.0393 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2920 -0.2746 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3472 -1.3605 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5126 1.3841 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3925 0.9286 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 2.4700 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3230 3.0782 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6165 2.6417 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2402 3.8382 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3539 3.7005 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2383 3.8676 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4714 -2.0790 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5449 -3.1731 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0883 -2.5473 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1483 -2.5783 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1523 -1.2746 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9339 3.5505 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1476 0.1731 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0418 2.5585 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6959 -2.6955 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2862 -3.3275 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8605 -4.0757 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 45 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 23 2 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +15376 + +> +0.8 + +> +1 +3 +4 +6 +5 +2 + +> +24 +1 -0.68 +11 0.6 +14 0.27 +15 -0.18 +16 0.27 +17 0.18 +18 -0.15 +2 -0.43 +21 0.66 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.28 +3 -0.57 +4 -0.81 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.05 +7 0.45 +9 -0.33 + +> +4.4 + +> +11 +1 1 acceptor +1 1 donor +1 20 hydrophobe +1 3 acceptor +1 4 cation +1 5 cation +5 5 9 15 18 19 rings +6 18 19 22 23 24 25 rings +6 4 6 7 10 13 14 rings +6 4 7 9 15 16 17 rings +6 5 6 7 8 9 11 rings + +> +26 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00003C1000000001 + +> +68.1279 + +> +56.267 + +> +10693767 8 17845083150975481239 +10863032 1 18113890533899342309 +10930396 42 10589812476816938366 +10967382 1 17982175818139492144 +1100329 8 17976542710743066859 +11578080 2 17314231046865665535 +12035758 1 17836090348086365787 +12035759 4 18270956834873558380 +12156800 1 15078703850969469344 +12553582 1 17544764425975387186 +12592029 89 18260827141626295970 +12788726 201 18197511808055237064 +13140716 1 18343305846869784960 +13583140 156 17315935264319393809 +140371 6 17979060601166641807 +14181834 199 17971469607274114566 +14223421 5 18336272262470436571 +14787075 74 18121222240299523870 +14790565 3 18196670681491417241 +15209289 33 18127420166139343001 +16945 1 18267589004898270712 +17349148 13 18052233125637883187 +17980427 23 17767377129365648280 +192875 21 17907557165352132533 +19591789 44 18051414260263961947 +20028762 73 17411350114759030143 +20510252 161 18269844262176596488 +20691752 17 17689418808645707363 +20905425 154 18341337703643555134 +21421861 104 18264503810010200467 +22182313 1 18052519248207629657 +22393880 68 18408603634850686916 +2334 1 18270403905163539776 +23419403 2 17113757053277004928 +23558518 356 18268170711411866392 +23559900 14 18198622130004517846 +23566358 2 18340214002739083735 +238 59 17981289543464500317 +2748010 2 18270678782885854473 +283562 15 18339932622409928545 +3178227 256 17976552920545098043 +3380486 145 17402346256766474368 +3380486 77 15816153429285552915 +3383291 50 18410863187925210786 +394222 165 18040422296676541216 +469060 322 17895771710862844233 +59755656 215 18341347655046038974 +7226269 152 18269264846120493728 +81228 2 16895666065585689043 + +> +507.5 +6.38 +4.23 +1.38 +0.83 +1.36 +-0.06 +-0.75 +1.5 +0.77 +-1.49 +-0.11 +0.31 +-0.65 + +> +1125.36 + +> +267.6 + +> +2 +5 +10 + +$$$$ +15330 + -OEChem-09031415243D + + 54 55 0 1 0 0 0 0 0999 V2000 + -0.0122 0.5720 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3730 2.7125 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8853 -3.5667 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2722 0.0514 -0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1106 -1.5214 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7508 0.6862 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0596 -2.1252 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7066 0.4266 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3400 -2.2199 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2115 0.3950 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6568 0.5346 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9704 0.6367 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0779 1.9280 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4625 -3.8672 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8882 -4.1010 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7976 -0.7223 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9201 1.2537 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9576 0.8752 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2713 0.9773 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2491 2.3106 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2648 1.0965 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1408 -0.9905 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2632 0.9854 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8735 -0.1367 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1532 3.8093 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9163 -1.7081 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6018 0.3136 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6482 1.7675 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0960 -1.9694 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9256 -1.6132 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4074 -2.2749 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1543 -1.7364 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0338 -3.2492 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4497 0.3638 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2562 0.5309 -2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7191 -3.3017 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5517 -4.9341 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2232 -3.6834 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8057 -3.6631 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8997 -3.9127 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7883 -5.1885 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2616 -1.3884 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4694 2.1426 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7319 0.9666 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5132 1.1428 -3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4542 1.7990 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2663 1.9736 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2781 1.3598 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6179 -1.8608 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8353 1.6529 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9200 -0.3441 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8562 4.1753 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3926 4.0547 3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8505 4.3494 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 35 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 23 2 0 0 0 0 + 17 43 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 44 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 49 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 +M END +> +15330 + +> +1 + +> +1 +16 +2 +14 +15 +5 +8 +12 +3 +11 +6 +9 +13 +10 +4 +7 + +> +32 +1 -0.43 +10 -0.14 +11 -0.15 +12 -0.15 +13 0.66 +14 0.27 +15 0.27 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 0.06 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.81 +34 0.15 +35 0.15 +4 0.42 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +48 0.15 +49 0.15 +50 0.15 +51 0.15 +6 0.14 +7 0.27 +8 -0.14 + +> +9 + +> +6 +1 2 acceptor +1 25 hydrophobe +1 3 cation +1 9 hydrophobe +6 10 16 17 22 23 24 rings +6 8 11 12 18 19 21 rings + +> +25 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00003BE200000001 + +> +84.3011 + +> +30.446 + +> +10366900 7 18410852205492419799 +10906281 52 17844821480319786080 +11421498 54 18337962203400249545 +11578080 2 17615144603182192737 +12293681 160 18343310283697420104 +12553582 1 17846493691613453317 +12592029 89 17967818210899772958 +12788726 201 17988376909534226216 +13004483 165 16528611108370709827 +13009979 54 17981879748784970563 +13140716 1 17908676756242245643 +13149001 5 18054512679514521348 +133893 2 17681575653060711366 +14020679 6 17838585080304789712 +14028597 1 18342458093423693304 +14787075 74 18272087265828700772 +14844126 61 14963576771548314841 +14943834 7 17837220272446356792 +15420108 30 17190399503929827312 +15775530 1 17549544462498388816 +16945 1 18187362142518685316 +19319366 153 18408318887309915031 +19765921 60 18410020909475556141 +19784866 9 18336260163383747727 +20600515 1 18269540797516145048 +20602899 9 18188226372022982486 +20691752 17 18119786244091585405 +21033650 10 18055388840301421876 +21285901 2 16056054428309877261 +21421861 104 18050856515794813075 +21452121 99 17900818558922052074 +23402539 116 17917992785052035604 +23419403 2 17479757342812820843 +23558518 356 17984167901744843180 +266924 1 18125169238146035536 +266924 78 17681864841445277189 +3380486 77 18334297582827098988 +394222 165 18336553694159662850 +56638632 33 17899945306351246147 +5845 1 16604076067536701590 +59554788 281 18337684048701842044 +7226269 152 18271805752819614208 +81228 2 18058754458389559224 + +> +497.77 +6.61 +4.36 +2.51 +4.17 +3.58 +0.94 +-1.57 +-3.95 +-1.46 +5.02 +-1.04 +-0.8 +-1.69 + +> +1039.405 + +> +280.6 + +> +2 +5 +10 + +$$$$ +15209 + -OEChem-09031415243D + + 64 68 0 1 0 0 0 0 0999 V2000 + 3.7973 2.5166 1.6635 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7844 0.5421 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3393 2.3038 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7682 -2.8775 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8910 -0.6696 0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2423 -2.5025 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8540 0.6662 -2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4261 -0.6722 0.4799 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5410 0.5827 0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8917 0.2594 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7725 0.0091 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5600 -0.6429 -0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3991 1.5121 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8426 1.2286 1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7935 -1.5323 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6880 -1.8829 -0.3615 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0761 -0.9293 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6959 1.5523 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5937 -1.4960 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7314 0.4534 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1811 1.3004 1.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9573 -0.9072 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3191 1.8658 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7959 -1.7514 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2788 -1.7347 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1145 -0.9450 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6300 0.9576 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9320 -2.1278 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4443 2.8105 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7491 1.8701 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9645 0.2407 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4440 1.0796 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8678 -0.2732 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5532 -0.0323 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2910 1.2499 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1173 2.5623 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4903 1.1151 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8429 -1.0030 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3389 -2.4723 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0742 -2.3443 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2857 2.1018 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5880 2.2261 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9758 -2.5004 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6768 -1.6123 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3041 -1.0282 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3393 0.8159 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2217 -2.6432 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7495 -2.1304 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0666 -2.7996 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3232 -1.6735 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6639 -1.3804 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8476 -2.4513 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2107 -0.5921 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6794 -1.5691 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0639 1.9434 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4765 -2.9634 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3826 -1.9297 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3804 2.4916 -2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8220 3.8375 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4229 2.8312 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1821 2.8756 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7900 1.4967 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3967 1.2259 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6104 -1.7843 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 52 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 28 1 0 0 0 0 + 6 64 1 0 0 0 0 + 7 31 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 30 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 30 63 1 0 0 0 0 +M END +> +15209 + +> +0.8 + +> +1 +2 +4 +3 + +> +22 +1 -0.34 +11 0.34 +14 0.28 +16 0.28 +17 0.14 +2 -0.56 +20 -0.28 +21 0.48 +22 0.45 +23 0.56 +26 0.06 +27 -0.14 +28 0.34 +3 -0.56 +31 0.49 +4 -0.68 +5 -0.57 +52 0.4 +55 0.15 +6 -0.68 +64 0.4 +7 -0.57 + +> +4 + +> +14 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +3 23 29 30 hydrophobe +5 2 3 11 14 23 rings +5 8 9 11 13 14 rings +6 10 12 17 18 20 21 rings +6 17 20 24 26 27 31 rings +6 8 9 10 12 15 16 rings + +> +31 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00003B6900000001 + +> +108.7309 + +> +71.829 + +> +10366900 7 18262240031121367218 +10498660 4 18334579010279354348 +10670039 82 18113341916547317292 +11578080 2 18116723898213108549 +11595378 159 16443344230575888221 +12403259 415 18412263947503547785 +12553582 1 17703791384136415504 +12596602 18 15791737437565436977 +12788726 201 17531245097520146305 +13224815 77 18272366460240613154 +13583140 156 18265035977563914499 +13617811 41 17967811704293345183 +13944108 23 16533970093754116381 +14289901 80 17385725764043639578 +14739800 52 17313381292673013500 +14790565 3 17910390585960065545 +15082195 135 18186793695038884485 +15163728 17 17750518369085327253 +17349148 13 17530683229729788679 +17980427 23 16950291697776978783 +1813 80 18187925153419033599 +18186145 218 18273213088678917512 +18608769 82 18266472085905480146 +20645477 70 17774725359253967496 +20775438 99 16770659032480287268 +21033648 29 18409726279151570608 +221357 26 17988932171084074856 +22182313 1 18200864175372513232 +22393880 68 18413386523268941174 +22907989 373 18188226393181268623 +23559900 14 18125433112458193242 +23566358 2 17988073508522024920 +238 59 17917138412855929996 +350125 39 18412553098071768777 +3633792 109 15358239555446093195 +460360 51 18265325127805536258 +46194498 28 18058454381972384076 +469060 322 18041575710391853745 +497634 4 17846511347981050435 +5252454 2 18191027807149085905 +59755656 215 18272375278130621399 +633830 44 17775002366852949064 +7237137 82 18410013239017367543 +7808743 9 18041289863085636148 +9709674 26 18129944597613279618 + +> +595.48 +11.19 +2.86 +2 +2.52 +0.01 +0.35 +-1.08 +5.2 +-1.96 +0.29 +1.27 +-0.65 +0.87 + +> +1297.385 + +> +327 + +> +2 +5 +10 + +$$$$ +14987 + -OEChem-09031415243D + + 37 40 0 1 0 0 0 0 0999 V2000 + -4.0767 -2.5572 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0413 1.8312 -0.0458 N 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8628 0.7756 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7142 1.2597 0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6064 -0.2650 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4218 2.1034 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0686 -0.3989 -0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1313 0.9437 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7378 1.4208 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7356 -0.8849 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7881 0.0275 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6868 -0.9906 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1141 -0.3687 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0920 -1.3708 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2453 3.1651 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0368 1.8667 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0755 -2.2288 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4702 -1.7040 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4198 -2.6248 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5779 1.3495 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4950 3.0955 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1925 2.2416 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3108 -0.2378 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1018 1.4060 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0932 0.7890 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5836 -2.0381 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1033 -0.9517 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8536 -1.6306 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1514 3.1629 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2411 3.5461 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5390 3.8919 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4554 2.8514 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3059 -2.9858 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8727 0.8108 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5063 -2.0201 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6564 -3.6750 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3447 -2.3264 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 +M END +> +14987 + +> +0.6 + +> +1 +3 +2 +4 + +> +25 +1 -0.68 +10 0.03 +12 -0.29 +13 -0.15 +14 0.28 +15 0.27 +16 -0.3 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +26 0.15 +3 0.03 +32 0.15 +33 0.15 +34 0.27 +35 0.15 +36 0.15 +37 0.4 +4 0.41 +5 -0.17 +6 0.18 +7 0.14 +8 0.27 +9 -0.18 + +> +1.8 + +> +9 +1 1 acceptor +1 1 donor +1 2 cation +1 3 cation +1 3 donor +5 3 9 11 13 16 rings +6 10 11 13 17 18 19 rings +6 2 4 5 7 8 12 rings +6 4 5 6 9 10 11 rings + +> +19 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00003A8B00000001 + +> +46.4089 + +> +45.917 + +> +10616163 171 18412829062225877311 +10967382 1 18265615570536329902 +1100329 8 17977946782759521465 +11578080 2 17703206482705696617 +11806522 49 18337107968279243695 +12251169 10 18195249901618787361 +12553582 1 18270109262096635567 +13140716 1 18266734676142553200 +14178342 30 18266161843427205442 +14223421 5 18410855438653331829 +14576447 43 18126558166398643703 +14787075 74 18045782548700330507 +14790565 3 17832721436244393581 +15196674 1 18410293605401976484 +15442244 35 18194120716098652658 +15536298 74 18342175527694093770 +16945 1 18337115669366582424 +17492 89 18410856525444503995 +19591789 44 17472706200524525707 +200 152 18341042008668450551 +20510252 161 18271810163234283616 +20559304 39 18410572898899239176 +20645477 70 18409441497224264863 +20905425 154 18342742909626529436 +21267235 1 18338526239531996954 +21421861 104 18260547775668522923 +21501502 16 18337112259125574192 +21634736 98 18410012117772810462 +221490 88 18335990795978366994 +23184049 29 18339644425666630351 +2334 1 18409730634205859724 +23388829 49 18409731789457279381 +23402539 116 18340762757851634102 +23463225 33 18337391530868445044 +23558518 356 18334300825036316601 +23559900 14 18340196389331046338 +2748010 2 18337106761773124788 +2871803 45 18409726304884178295 +335352 9 17905608796261439756 +34934 24 17829887642506932786 +350125 39 18410858724445991472 +352729 6 17974018541715575520 +4409770 3 16744230849342065878 +5104073 3 18411136913656436681 +7097593 13 17975128743042782538 +7364860 26 18340768148531455922 +74978 22 18193837037693040269 +7832392 63 18194965128191465912 +90525 40 18131066000631347767 +9709674 26 18408610253163759210 + +> +375.18 +6.97 +3.28 +0.69 +2.04 +0.29 +-0.01 +-2.25 +0.08 +0.81 +-0.16 +0.1 +0.02 +-0.91 + +> +833.724 + +> +201.3 + +> +2 +5 +10 + +$$$$ +14985 + -OEChem-09031415243D + + 81 82 0 1 0 0 0 0 0999 V2000 + 0.7439 -1.3977 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3183 1.4276 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7693 -2.3982 0.9123 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6874 -2.5672 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6165 -1.9523 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6525 -2.5615 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1405 -2.6928 -0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0989 -2.7639 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0429 -1.6226 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1332 -1.3155 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2487 -3.7271 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0372 -0.7796 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4179 -0.1428 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9105 -0.7238 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4293 1.2220 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6441 2.4603 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8732 -3.8345 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6255 2.5062 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1850 -0.0589 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9230 0.0704 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1483 2.5701 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0658 0.7930 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5670 3.7209 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1977 0.7256 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1393 2.5588 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3455 2.5408 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4159 -0.1114 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7053 0.1538 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0817 1.6448 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2834 2.4710 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6667 3.7844 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8061 -3.4779 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9685 -1.7257 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6224 -2.7160 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1755 -1.0446 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3833 -3.3490 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5813 -1.6035 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1319 -2.8536 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3472 -2.0402 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1764 -3.7475 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6077 -2.5429 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5216 -1.0968 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9064 -1.3241 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1865 -1.1488 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2003 -4.5402 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6638 -4.0136 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2816 -3.6587 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6454 -0.1245 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3791 -0.2983 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4951 1.3333 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2274 1.2066 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6488 2.4037 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9586 -3.6754 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6984 -3.9064 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7988 -4.7981 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8456 3.3902 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7818 1.6500 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9107 1.7245 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9978 3.4798 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3771 3.7245 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6722 4.6223 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6221 3.7871 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3301 3.4275 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3357 1.6725 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5235 1.6547 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6503 -1.1416 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3076 0.2617 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2736 0.4922 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4229 1.1985 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1785 -0.3167 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8863 -0.3435 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9701 2.6994 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0179 1.5140 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2994 1.4000 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1648 3.3469 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3292 2.4224 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0758 1.5776 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3942 4.7036 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1454 3.7706 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7384 3.8311 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1056 2.1425 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 81 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 34 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 36 1 0 0 0 0 + 6 37 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 41 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 43 1 0 0 0 0 + 10 44 1 0 0 0 0 + 11 45 1 0 0 0 0 + 11 46 1 0 0 0 0 + 11 47 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 19 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 48 1 0 0 0 0 + 13 49 1 0 0 0 0 + 14 20 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 50 1 0 0 0 0 + 15 51 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 52 1 0 0 0 0 + 17 53 1 0 0 0 0 + 17 54 1 0 0 0 0 + 17 55 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 56 1 0 0 0 0 + 18 57 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 28 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 58 1 0 0 0 0 + 21 59 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 60 1 0 0 0 0 + 23 61 1 0 0 0 0 + 23 62 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 63 1 0 0 0 0 + 25 64 1 0 0 0 0 + 26 30 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 65 1 0 0 0 0 + 27 66 1 0 0 0 0 + 27 67 1 0 0 0 0 + 27 68 1 0 0 0 0 + 28 69 1 0 0 0 0 + 28 70 1 0 0 0 0 + 28 71 1 0 0 0 0 + 29 72 1 0 0 0 0 + 29 73 1 0 0 0 0 + 29 74 1 0 0 0 0 + 30 75 1 0 0 0 0 + 30 76 1 0 0 0 0 + 30 77 1 0 0 0 0 + 31 78 1 0 0 0 0 + 31 79 1 0 0 0 0 + 31 80 1 0 0 0 0 +M END +> +14985 + +> +1.6 + +> +6 +68 +33 +52 +75 +7 +1 +60 +26 +5 +4 +72 +78 +25 +36 +18 +49 +8 +63 +47 +20 +2 +43 +76 +24 +35 +67 +32 +14 +9 +61 +56 +37 +73 +57 +53 +15 +31 +71 +27 +59 +55 +13 +28 +3 +41 +77 +22 +23 +11 +66 +69 +34 +50 +12 +39 +46 +54 +19 +64 +38 +30 +10 +65 +62 +40 +45 +70 +44 +74 +21 +42 +17 +16 +58 +29 +51 +48 + +> +14 +1 -0.36 +12 -0.14 +14 0.08 +19 -0.14 +2 -0.53 +20 -0.14 +22 -0.14 +24 0.08 +27 0.14 +28 0.14 +29 0.14 +3 0.28 +81 0.45 +9 0.14 + +> +12.8 + +> +7 +1 1 acceptor +1 17 hydrophobe +1 2 donor +1 23 hydrophobe +3 26 30 31 hydrophobe +6 1 3 5 9 12 14 rings +6 12 14 19 20 22 24 rings + +> +31 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +00003A8900000006 + +> +75.1299 + +> +35.549 + +> +10673678 19 17758674448447900813 +10815517 723 17975687286866316242 +12156800 1 18337654417311407328 +12788726 201 18337678624047910191 +131258 38 18120627216427356642 +13617811 41 18187918475062387509 +14931854 50 18340198610282962461 +14932702 115 18272643511644135289 +15297060 5 18129381505672795299 +15420108 30 17327454727822297138 +161222 10 17984728652285261813 +17138139 8 18337954605233460812 +17818456 19 18268421330874349266 +19319366 153 18188211988510142747 +20511986 3 18114455674249732893 +20715895 44 17468186744490211621 +20764821 26 18338234989605269065 +21033650 10 18265639699863579286 +21860390 5 17553195910712719282 +24941158 1 15213842849100826553 +3052486 1 18410847772369006144 +3493558 16 18125157135203041458 +4066623 53 18053087700240172981 +463206 1 18337954476474652217 +469060 322 17898886618998833489 +5171179 24 17985822863859714769 + +> +626.23 +10.47 +5.41 +2.44 +2.17 +0.27 +-0.6 +-2.3 +-3.57 +6.14 +1.31 +-2.05 +-1.05 +-2.09 + +> +1256.404 + +> +371.9 + +> +2 +5 +10 + +$$$$ +14709 + -OEChem-09031415243D + + 54 57 0 1 0 0 0 0 0999 V2000 + 5.8100 1.3488 -0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9793 -0.5288 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7570 0.7434 -1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6961 0.3857 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5922 -0.8296 0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9863 -0.6336 -0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6570 0.6595 0.1328 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7491 0.2599 0.4755 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3864 1.7553 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8393 1.8337 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0495 -1.7089 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9567 -2.1344 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2945 -1.1652 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6902 1.2590 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0260 0.4509 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3208 -1.0255 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5190 -2.2082 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8742 0.7584 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7368 0.5884 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7740 -1.3696 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1754 1.0656 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6153 -0.3662 -0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.8701 0.2917 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0340 0.5698 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5735 0.3295 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6736 -0.8949 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8481 -0.5523 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3859 1.9859 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8162 2.5547 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8453 1.8410 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2856 2.7868 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8331 -2.6229 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1571 -1.9836 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4340 -2.9819 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1375 -2.2649 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5527 1.1606 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4211 2.2918 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4550 -1.2122 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2045 -1.3323 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9673 -3.1909 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9406 0.7114 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5280 -0.0339 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3624 1.7077 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7078 0.4083 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0049 -0.0189 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5016 1.6418 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0899 -2.3846 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9945 -1.2872 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3926 1.3240 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7413 1.7872 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5153 -0.5834 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6873 1.0713 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5433 -0.3650 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7416 1.2275 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 +M END +> +14709 + +> +0.6 + +> +1 +4 +8 +5 +6 +2 +7 +9 +3 + +> +15 +1 -0.57 +12 0.14 +13 -0.28 +15 0.45 +16 0.06 +17 -0.29 +2 -0.43 +20 0.14 +22 0.28 +23 0.66 +24 0.06 +3 -0.57 +40 0.15 +7 0.06 +8 0.14 + +> +3.8 + +> +6 +1 1 acceptor +1 3 acceptor +5 6 7 11 15 16 rings +6 4 5 6 7 9 10 rings +6 4 5 8 12 13 17 rings +6 8 13 14 20 21 22 rings + +> +24 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000397500000001 + +> +67.5164 + +> +30.545 + +> +10366900 7 17274833471342952626 +10411042 1 17905890271787757134 +106641 1 12829498068592010437 +10693767 8 17988078872915995478 +10906281 52 18338816545340841147 +11796584 16 14117514351138381285 +12011746 2 18413114965772617830 +12166972 35 18131634482255070784 +12236239 1 17704072889235893229 +12403259 415 18410847759278752013 +12592029 89 18259981552654603355 +12788726 201 18341611473602249433 +12838862 33 18340190969683906708 +12916748 109 14923941232433534718 +13402501 40 18334857208069235901 +13533116 47 17846218817742994326 +13583140 156 17167869694157995249 +14528608 73 18272929427569225191 +15099037 51 18410011056841788383 +15183329 4 18411417298355180813 +15196674 1 18410578400752611678 +17349148 13 17918279740005686104 +200 152 17846500322467620675 +20645477 70 18342461396591562918 +21033648 29 18336261357310874784 +21267235 1 18340215110824704486 +21279426 13 18265050228507755773 +21285901 2 18261392196282484660 +21521239 73 18131340908782527959 +21521721 280 18272092720985351427 +21859007 373 17969477378036099356 +221357 26 18343019965076948852 +2215653 11 18342458140388790774 +23402539 116 18412258471794545047 +23559900 14 18271241737345045032 +25147074 1 17773042955828560747 +29717793 49 17632582630012348220 +3004659 81 18260832566913736926 +335352 9 18410858759064303502 +34934 24 18338232773686882986 +350125 39 18410577271197526185 +3545911 37 18335140895275766079 +4072396 5 18336251384581663650 +4073 2 18040723609696287603 +495365 180 17417521510685250498 +5104073 3 18336265755251878339 +59755656 215 18408886200601546871 +59755656 520 16660360407355135115 +633830 44 17459185338349157034 +7495541 125 13470396803500167827 + +> +476.3 +13.88 +1.95 +1.1 +12.52 +0.52 +0.33 +-2.61 +-3.3 +-1.2 +-0.09 +0.06 +-0.27 +0.38 + +> +1017.074 + +> +262.4 + +> +2 +5 +10 + +$$$$ +14520 + -OEChem-09031415243D + + 19 19 0 1 0 0 0 0 0999 V2000 + -2.9238 0.2149 -0.1326 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1430 2.1148 0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4344 -0.8776 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9329 0.2870 -0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2829 -0.1686 0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8656 -1.3844 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3212 -1.4948 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3286 0.9154 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1985 -0.1067 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2993 0.4999 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1134 -0.3851 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3124 -2.2954 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7939 -1.2703 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8905 -2.1501 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4133 -1.8562 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8608 0.9113 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2562 0.3803 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3449 -0.0051 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1168 1.5673 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 9 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 19 1 0 0 0 0 +M END +> +14520 + +> +0.6 + +> +2 +5 +4 +3 +6 +1 + +> +10 +1 -0.37 +10 0.06 +16 0.37 +2 -0.57 +3 -0.57 +4 -0.73 +5 0.36 +7 0.23 +8 0.65 +9 0.57 + +> +2.8 + +> +3 +1 3 acceptor +1 4 donor +5 1 5 6 7 8 rings + +> +10 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000038B800000002 + +> +10.6008 + +> +15.223 + +> +10857977 72 18130218363007493339 +12897270 3 18341053003341428070 +12932741 1 17346876758612565890 +12932764 1 18335138704446819256 +14325111 11 18409730625415471613 +15310529 11 17385719197070253199 +15775835 57 18186806854876603644 +16945 1 18342454824837587723 +20645464 45 17346583193229317514 +20871998 184 18130511928412341343 +21040471 1 18125723387495066008 +23552423 10 18117840134069020813 +2748010 2 18125991909209127557 +369184 2 17240199924018895427 +5084963 1 17968090872207920720 +8030462 33 18259707800366440542 + +> +192.93 +4.82 +1.57 +0.78 +2.6 +0.31 +0.02 +-0.17 +-0.46 +-0.94 +0.08 +0.33 +-0.08 +-0.4 + +> +369.786 + +> +119.6 + +> +2 +5 +10 + +$$$$ +13738 + -OEChem-09031415243D + + 37 38 0 0 0 0 0 0 0999 V2000 + 0.0664 -1.6677 0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0867 0.0738 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5376 0.4234 0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3079 -1.7147 0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6726 -0.2139 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8582 -0.0640 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2549 1.4417 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8620 -0.1306 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4014 -0.3816 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7123 1.7385 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6990 -1.5477 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5896 -0.4444 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9108 -0.0091 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9628 -0.9254 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1458 1.3315 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2474 -0.5022 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4305 1.7547 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4811 0.8378 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2597 0.4338 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5278 -1.2488 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8669 0.9607 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2533 -0.7164 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8652 2.1842 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7396 1.5884 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5873 0.5850 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9321 -0.0099 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1684 0.9478 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3112 1.8848 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7834 2.6698 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8201 -2.2928 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7360 -1.7042 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4694 -1.7492 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8191 -1.9772 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3483 2.0702 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0658 -1.2156 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6130 2.7980 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4813 1.1673 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 9 2 0 0 0 0 + 3 12 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 +M END +> +13738 + +> +0.8 + +> +2 +16 +20 +15 +19 +8 +22 +6 +10 +7 +13 +5 +12 +21 +11 +9 +17 +1 +14 +4 +3 +18 + +> +21 +1 -0.02 +12 0.46 +13 0.05 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +2 -0.81 +3 -0.57 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.41 +5 0.27 +6 0.18 +7 0.27 +8 0.27 +9 0.3 + +> +6 + +> +4 +1 2 cation +3 3 4 12 cation +5 1 3 4 9 12 rings +6 13 14 15 16 17 18 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000035AA00000002 + +> +28.339 + +> +20.297 + +> +10378564 45 18339643309428892278 +10498660 4 18261104124215213045 +10670039 82 17386576743526473396 +10912923 1 15213305265445625338 +11287383 113 18202281428812553268 +12236239 1 17022895779074194936 +12390115 104 18266465313527992233 +12596602 18 12324244944952238925 +12670543 26 18270684168858843527 +12916748 109 18261114088269879225 +13288520 33 11023830595624891473 +13533116 47 15698005107149640054 +13631057 29 16081944783733668419 +13668630 136 16487263157764289564 +14341114 328 15357701872542485821 +14528608 73 18333730212745123095 +14573314 32 18413111640924592324 +15183329 4 18059299764168318406 +15348495 7 11097862899255409956 +17844677 252 18130795537739975408 +1813 80 13758072999989853370 +18222031 100 13039190312197444426 +193927 3 12535340242424342973 +19784866 140 17489588922649184355 +200 152 16200436849039178514 +204376 136 15285361712790530643 +20645477 56 18337953501500679888 +20645477 70 17632587033039719902 +22061861 79 17846783979250820894 +221357 26 18131348592273499649 +23366157 5 17388810877997927339 +23402539 116 18336256924799071549 +23557571 272 18266179607248378722 +23559900 14 18343304769375610698 +2767999 5 17603578638453023437 +2916195 48 18337101367115242872 +29717793 49 16988570065489913180 +3004659 81 17203614753279841702 +32948 21 18335426721080760542 +3472631 163 17822297950391091964 +34797466 226 18272652376308687149 +351380 3 13758357773586083364 +441001 317 18334572451911668713 +474 4 16732708241933430163 +49783359 22 10737289047901097537 +4990 188 18343864402870675746 +5104073 3 17895191048516867193 +5281201 14 18201725046091331684 +59682541 52 17703503281756278533 +960060 61 16989126457133820296 +9841814 1 13614230478498891826 + +> +349.62 +14.44 +1.71 +1.16 +3.61 +0.17 +-0.25 +4.11 +-4.62 +0.74 +-0.06 +1.12 +-0.31 +1.99 + +> +724.816 + +> +201.9 + +> +2 +5 +10 + +$$$$ +13109 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + 4.6433 -0.7052 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1753 -0.1240 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1903 -0.3568 -0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3715 0.9190 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0561 0.8519 -0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7917 -0.3604 0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5818 0.0623 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4872 -1.5446 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2850 2.0484 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0173 -1.6738 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2456 -0.4903 -0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7146 1.5361 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8375 2.1422 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3218 -0.6718 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2466 2.0549 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9899 0.8352 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9981 -1.6234 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1034 -1.9423 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6751 -0.0093 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4947 -1.5890 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2513 0.9552 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0556 -0.2461 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7508 -0.0680 2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2761 1.0346 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0260 0.7192 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8638 -0.1602 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4623 -1.3780 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9914 -2.5056 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0899 2.9792 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1524 2.2558 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0364 -2.0299 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4381 -2.4585 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1907 -0.7489 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3142 1.6157 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2097 2.1655 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3273 3.0012 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8869 2.3303 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8040 0.1430 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3400 -0.7934 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1880 2.0100 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7870 2.9770 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8219 -1.5487 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6131 -2.5983 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0966 -1.7162 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2439 -2.6128 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6133 -2.5379 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6405 -1.5797 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9847 -2.3628 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7245 -1.7732 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7501 1.9155 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8171 -0.1201 4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 47 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 20 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 23 3 0 0 0 0 + 20 22 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 50 1 0 0 0 0 + 23 51 1 0 0 0 0 +M END +> +13109 + +> +0.6 + +> +1 + +> +14 +1 -0.68 +11 0.14 +15 0.14 +16 -0.28 +19 -0.2 +2 -0.57 +20 0.06 +21 -0.14 +22 0.49 +23 -0.18 +47 0.4 +50 0.15 +51 0.18 +7 0.48 + +> +2.8 + +> +9 +1 1 acceptor +1 1 donor +1 18 hydrophobe +1 2 acceptor +1 23 hydrophobe +5 3 4 7 9 12 rings +6 11 16 17 20 21 22 rings +6 3 4 5 6 8 10 rings +6 5 6 11 13 15 16 rings + +> +23 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0000333500000001 + +> +73.6491 + +> +45.765 + +> +11132069 177 18412824681691323775 +11578080 2 16915087663512566074 +12236239 1 17168145607336355084 +12403259 415 18131061624307664144 +12553582 1 18334293163215489631 +12633257 1 18336539499450907881 +12788726 201 18334018272076159945 +12839892 36 18262500529562317235 +13134695 92 17059772188279407918 +13140716 1 18263921223081023603 +13224815 77 18260830401596027109 +13533116 47 17346326951391277007 +13583140 156 17241583139748364708 +13675066 3 18060134328011911237 +14022347 108 18187379721803964262 +14081887 123 18341321215601781113 +14178342 30 18192703441242051520 +14252887 29 18202569457772220733 +14790565 3 17398683783603697133 +15196674 1 18336548304329192749 +15536298 74 18343589529490723399 +15788980 27 16008742520491617399 +16945 1 18263079920571166196 +17349148 13 17603301544511610291 +1813 80 17530972397319877317 +18681886 176 18269559502251608900 +19141452 34 18202006555812876959 +20261772 1 18411697712058205503 +21033648 29 17774705490086507560 +21069387 34 15719668754027543408 +21267235 1 18335148578502818703 +21421861 104 18041274379037717242 +22122407 14 15626234532828256219 +22182313 1 18270112396915879133 +23366157 5 17606683797230418197 +23503953 91 18343018921837473081 +23557571 272 18341334409509134109 +23559900 14 18269558247566945870 +239999 70 18411144636340021534 +25222932 49 17606688195013042547 +2748010 2 18197773311111683388 +3004659 81 18113900468143094541 +312423 11 16298669378296429381 +3286 77 17385714786059991764 +350125 39 18408325510043951508 +3680242 22 18259984838657804833 +4340502 62 16271928246270970991 +465052 167 17967816050183050770 +495365 180 17203606004120430786 +5104073 3 18268707221092569873 +5374978 207 18260828215383878945 +6823239 73 18341341002589869342 +9709674 26 18410863182769835423 + +> +461.59 +10.38 +2.13 +1.58 +9.43 +0.36 +-0.71 +-1.28 +-3.04 +0.1 +0.62 +-2.54 +-0.43 +0.79 + +> +990.555 + +> +251.4 + +> +2 +5 +10 + +$$$$ +12555 + -OEChem-09031415243D + + 46 48 0 0 0 0 0 0 0999 V2000 + -2.1715 -0.9826 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1514 -0.5559 1.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1162 -0.1628 1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2271 1.4049 -0.8405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2689 -1.6934 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0352 -2.0686 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2514 0.0690 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2310 0.2229 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8352 -1.0855 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6991 0.1613 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7345 0.1245 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6882 1.2947 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3872 -2.4101 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2582 -3.2194 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1491 -3.5530 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8497 -3.9527 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5726 1.4586 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7892 2.5598 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0943 2.5487 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6982 1.0155 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5182 3.5424 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1221 2.0092 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5320 3.2726 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7197 0.8279 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5959 -0.8998 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0533 -0.4523 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8822 0.6592 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7934 0.0854 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3016 -0.6973 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4731 0.0400 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3421 1.0739 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3989 -2.1176 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2640 -3.5400 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9914 -4.1423 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6944 -4.8460 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1720 2.3687 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6563 1.4363 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1247 0.6148 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8819 2.5127 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5322 3.4864 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3676 2.6808 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3033 2.7694 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1783 0.0432 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0587 4.5261 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9138 1.8005 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8627 4.0465 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 43 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 44 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 46 1 0 0 0 0 +M END +> +12555 + +> +0.8 + +> +5 +83 +94 +30 +163 +212 +76 +124 +28 +169 +245 +279 +40 +159 +116 +4 +241 +41 +53 +300 +177 +199 +156 +106 +225 +170 +84 +1 +57 +46 +15 +252 +276 +113 +247 +236 +134 +251 +265 +16 +237 +9 +56 +7 +274 +183 +62 +144 +71 +33 +299 +2 +162 +196 +31 +103 +275 +181 +49 +18 +198 +63 +73 +8 +184 +243 +207 +298 +191 +219 +58 +185 +255 +296 +6 +271 +52 +204 +187 +303 +223 +64 +13 +44 +266 +253 +230 +70 +90 +150 +249 +98 +22 +101 +215 +47 +263 +221 +302 +79 +68 +125 +75 +19 +55 +104 +194 +107 +29 +267 +11 +180 +26 +175 +270 +166 +112 +235 +14 +123 +161 +218 +278 +127 +97 +250 +282 +284 +248 +109 +25 +69 +165 +45 +92 +195 +258 +240 +244 +91 +229 +142 +118 +54 +171 +96 +137 +297 +176 +51 +105 +262 +193 +135 +231 +129 +157 +280 +108 +179 +273 +167 +264 +160 +23 +172 +3 +291 +110 +232 +128 +261 +197 +186 +100 +192 +111 +119 +233 +43 +59 +292 +211 +38 +81 +222 +121 +120 +61 +138 +99 +203 +205 +145 +89 +226 +202 +141 +74 +224 +254 +214 +154 +288 +93 +78 +259 +201 +148 +220 +24 +294 +20 +208 +21 +48 +37 +17 +88 +290 +168 +35 +67 +189 +50 +77 +10 +242 +146 +257 +285 +82 +133 +158 +182 +34 +210 +234 +289 +206 +87 +72 +42 +136 +227 +256 +301 +269 +39 +27 +283 +60 +65 +239 +12 +260 +217 +213 +151 +122 +147 +139 +200 +286 +143 +130 +32 +216 +66 +173 +152 +140 +277 +86 +295 +164 +178 +114 +238 +117 +131 +246 +188 +126 +85 +80 +95 +287 +149 +272 +268 +293 +281 +115 +209 +155 +174 +36 +132 +102 +228 +190 +153 + +> +30 +1 -0.34 +10 0.27 +11 0.28 +12 -0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.27 +18 0.27 +19 -0.15 +2 0.31 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 -0.71 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +4 -0.81 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +5 -0.15 +8 0.4 +9 0.35 + +> +7 + +> +4 +1 4 cation +5 2 3 5 6 9 rings +6 12 19 20 21 22 23 rings +6 5 6 13 14 15 16 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000310B00000005 + +> +53.9963 + +> +20.388 + +> +10483366 6 18267320742068910860 +10871710 139 17469890342539617445 +11796584 16 12894807895250932333 +12160290 23 17626660862249285466 +12173636 292 17837773687814974014 +12769317 202 18409729551694973984 +12788726 201 17403731641655095490 +12824470 246 11383019024026927928 +13134695 92 18048878494213576207 +13583140 156 17895189957600831891 +13899415 180 17691672395103049535 +14251764 38 18188202114158957973 +14508225 48 17693389841056153926 +14556957 393 17330596084046324326 +15163728 17 18335435593982170829 +15210252 30 17685788921161759404 +15475509 35 10735583748553512469 +15961568 22 17894633686342589765 +16988056 13 18050277068677485261 +17134986 127 18340210803415462458 +17980427 26 17314208112336507858 +20567600 299 18341321193995640769 +21304303 282 17338675643172914674 +21641784 216 17979062018875043935 +21756936 100 17317048266977945216 +21857420 4 17688020912660460540 +21860390 5 18194954158776284181 +22907989 373 17551796249363816926 +23114952 82 18338797784960699913 +23559900 14 18270675342991447787 +238 59 18339068316044378845 +26353 1 17337894632986905647 +3057174 1 18201164337873592710 +3060560 45 18341337755684127650 +328310 1195 18261941947933351797 +46194498 28 18337951169945335487 +5281201 14 18267303132539407843 +59444896 2 13389536502053740731 +5969126 39 17477764581484371958 +6287921 2 18338511937807678125 +633830 44 17203055191728628145 + +> +452.52 +9.19 +5.17 +1.55 +11.41 +2.12 +-0.27 +-9.54 +-2.62 +-4.68 +-2.51 +0.81 +-0.29 +0.6 + +> +964.561 + +> +253.7 + +> +2 +5 +10 + +$$$$ +12492 + -OEChem-09031415243D + + 42 43 0 1 0 0 0 0 0999 V2000 + -4.7526 1.8644 1.1048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4736 -0.9674 -0.4331 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7290 -0.8912 -1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6443 -0.1076 -0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1255 -1.8142 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9626 -0.1012 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6726 0.3015 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5740 -1.9335 0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7942 1.0860 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5235 -0.9192 1.0258 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2459 0.6864 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9727 -1.3400 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8541 -0.1363 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2375 1.8631 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6907 -2.1909 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6268 -0.1505 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7186 0.3402 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8233 -0.4305 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8180 1.5499 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0855 0.0299 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0802 2.0104 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2140 1.2505 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8034 1.7604 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5203 -0.3372 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2836 0.1088 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8559 1.5840 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3873 -1.8898 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9967 -2.0235 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8610 -0.4665 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9530 0.4804 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2515 2.2894 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1485 1.2209 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8980 2.6984 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6057 -2.7820 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6801 -1.9582 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1556 -2.8249 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5570 0.8665 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7089 -1.3859 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0346 2.1866 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1636 2.9670 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3556 -1.7601 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3159 -2.9244 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 16 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 41 1 0 0 0 0 + 8 42 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 40 1 0 0 0 0 +M END +> +12492 + +> +0.8 + +> +9 +7 +13 +33 +18 +3 +30 +4 +6 +1 +10 +21 +8 +2 +11 +19 +15 +12 +23 +17 +5 +14 +22 +16 +28 +20 +34 +29 +26 +27 +25 +32 +24 +31 + +> +23 +1 -0.18 +10 0.27 +16 0.54 +17 0.09 +18 -0.15 +19 -0.15 +2 1.45 +20 -0.01 +21 -0.15 +22 0.18 +3 -0.57 +37 0.37 +38 0.15 +39 0.15 +4 -0.65 +40 0.15 +41 0.42 +42 0.42 +5 -0.65 +6 -0.55 +7 -0.42 +8 -0.98 +9 0.27 + +> +5.2 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 donor +1 8 donor +6 17 18 19 20 21 22 rings +6 6 9 10 11 12 13 rings + +> +22 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000030CC00000009 + +> +24.5446 + +> +35.538 + +> +10062212 137 18341895199394841741 +10366900 7 17458071452188670728 +10912923 1 18408886230771747920 +11045515 52 17894344488772250213 +11315181 36 18334296487040232728 +12107183 9 17616248083512140536 +12236239 1 18411700976713398340 +12403259 415 16558742417233736920 +12596602 18 18343862217375946328 +12616971 3 18187655690632932749 +12670546 56 18410289212104373148 +12788726 201 18272656723348269681 +12839892 36 18059568057869805782 +13167823 11 18408603651745868418 +13533116 47 18334852797127435802 +13583140 156 17967819366172154973 +13631057 29 18116718606655644371 +13760787 19 18412265004001932713 +14251764 18 18342741811143523721 +14341114 176 18337397015636543434 +14341114 328 18411421674430847280 +14849402 71 18337109086110931864 +17349148 13 18410015454772138294 +17834072 33 18335419071532866666 +17844677 252 17561082522703320992 +17857418 61 18335414664674966010 +17980427 23 18412832382536687221 +18222031 100 17703501194702722589 +18927931 339 18202285818680768727 +19050596 39 18410858732935647448 +19377110 9 18411146839452535857 +200 152 18261107482578470809 +20511986 3 18336814330277059997 +20645477 70 17313376808410151658 +21033648 29 15194993908417844635 +21054139 6 18334852861842257754 +21065198 48 18337952294857482312 +21709351 56 18259983751962649892 +23402539 116 18341890796937046117 +23557571 272 17203338796909091565 +23559900 14 18113895013270923552 +312423 11 18408895026875254588 +3633792 109 18040703741778638063 +4098825 35 17822280281164434359 +474 4 17968101992659387868 +5104073 3 18342459239890116488 +573450 72 18342735195897011577 +602551 16 17274814809351608950 +67856867 119 18409448128548378508 +7495541 125 17989201573240299080 +8272917 22 18188497865653868170 +9849439 229 17054165662193959793 + +> +425.92 +13.57 +2.12 +1.28 +2.05 +0.11 +0.19 +1.7 +-0.74 +-0.82 +-0.33 +-0.09 +0.08 +-2.47 + +> +865.795 + +> +249.9 + +> +2 +5 +10 + +$$$$ +11683 + -OEChem-09031415243D + + 60 63 0 1 0 0 0 0 0999 V2000 + -3.1584 -0.0658 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1686 0.4667 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5874 0.3167 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2579 -1.0196 1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7013 0.5277 -0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8569 -0.7568 -0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6001 -0.5822 -0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2358 0.5489 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0849 0.0029 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0744 1.6511 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7123 -1.8465 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4170 1.8596 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7741 0.6838 -0.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1644 -1.4230 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7716 0.9824 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4152 -1.8419 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4516 -0.6748 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3623 1.7717 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2466 0.8650 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6995 -1.8927 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0586 1.0812 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8820 1.8119 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6695 -0.7506 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2595 2.2776 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4599 0.4511 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3953 -3.2311 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3076 -0.6022 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2440 -0.6108 3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8286 -0.9891 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6057 -0.3053 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1447 0.2389 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1550 1.4212 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5912 2.6029 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4950 -2.8351 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5463 -1.9024 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5184 2.2931 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8037 2.6059 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7360 -1.4682 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5895 -2.1726 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7864 1.1754 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2580 0.2423 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3359 1.9147 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9255 -2.7624 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0161 1.5912 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9996 2.7670 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1337 1.1236 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6401 0.3682 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6449 2.0678 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2162 2.4947 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2816 2.1752 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1573 -1.6940 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8413 2.3379 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7187 2.9403 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2979 2.6187 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6676 -3.4969 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2990 -3.2189 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7607 -4.0394 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1465 0.4122 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4017 -1.2233 3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1667 -1.0408 3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 19 2 0 0 0 0 + 3 25 2 0 0 0 0 + 4 27 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 23 2 0 0 0 0 + 18 22 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 26 57 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 +M END +> +11683 + +> +0.8 + +> +1 +2 +3 + +> +20 +1 -0.43 +13 0.14 +16 -0.29 +17 -0.14 +19 0.45 +2 -0.57 +20 -0.14 +22 0.06 +23 -0.14 +24 0.06 +25 0.49 +26 0.14 +27 0.66 +28 0.06 +3 -0.57 +4 -0.57 +43 0.15 +51 0.15 +7 0.14 +9 0.34 + +> +4.4 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +5 5 6 9 11 14 rings +6 13 17 18 22 23 25 rings +6 5 6 7 8 10 12 rings +6 7 8 13 16 17 20 rings + +> +28 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00002DA300000001 + +> +92.6076 + +> +35.619 + +> +10 15 18335413600114063392 +11370993 144 18337675187794076133 +11552529 35 17488453260102804367 +11578080 2 17244122849075107886 +11595378 159 16845301488213459667 +11796584 16 16588299471441929338 +12107183 9 17625261905405913683 +12403259 118 18259988171394475981 +12403814 3 18113891672023686045 +12422481 6 18339070511284213906 +12553582 1 18342188781483498428 +12596602 18 17489595575495724691 +12633257 1 18342181119235208450 +12788726 201 16773516568743322928 +13140716 1 18055072326590638856 +13224815 77 18335708251332740468 +13583140 156 17676755522437558205 +13631057 29 17630311159639429007 +13675066 3 18261112962977787685 +13944108 23 11593042104711554451 +14251751 18 16370729257272829034 +14341114 176 18341892970623176810 +14341114 328 17774726458538728944 +14739800 52 16415470541876717362 +14790565 3 18196087979262943740 +15081414 286 18130796650832603384 +15163728 17 14116700660841329363 +15188451 53 16733548337869227499 +15196674 1 18342732975272241270 +15788980 27 18260543450536130916 +17349148 13 18186519934350736416 +17980427 23 16558755641596868681 +1813 80 17385730179138170908 +20511986 3 17774139245850679340 +20739085 24 18127155028938528005 +21033648 29 18338527352455807013 +21033650 10 14405192763293828323 +21421861 104 18190448373585891282 +21623969 137 18408608080215775602 +21756936 100 16559037107650997259 +21859007 373 17462832195349788661 +22182313 1 18263073332550056180 +23557571 272 17677040248879040676 +23559900 14 17822864056518020366 +26918003 58 17821725031085255584 +2838139 119 15267058181804949872 +3380486 145 18410292536556597757 +341906 21 15123511359093235555 +34934 24 18272358768049333054 +3633792 109 17988071189556287549 +392239 28 18202274840828775792 +460360 51 18198639747517494625 +465052 167 17821725040661432746 +5081480 168 16771295521180430596 +5104073 3 18338238146231885587 +59755656 215 18341049632425331158 +602551 16 16660651777435101786 +7495541 125 16588311622273570484 +7808743 9 15123513600912968867 + +> +552.75 +12.47 +2.41 +1.8 +3.43 +0.78 +-0.98 +-1.33 +-5.63 +1.39 +0.34 +-2.14 +0.09 +1.16 + +> +1192.847 + +> +301.7 + +> +2 +5 +10 + +$$$$ +11289 + -OEChem-09031415243D + + 48 50 0 0 0 0 0 0 0999 V2000 + 0.8210 -3.0863 0.1910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3727 -0.4337 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0293 4.4658 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5262 -1.8532 -0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7805 -0.3643 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2316 -0.3820 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0296 0.9272 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0561 -1.5272 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4107 -1.6125 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8482 -0.3269 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2181 1.4274 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0066 -0.4542 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3777 1.5529 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2398 -0.3442 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9173 2.6295 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3983 -0.4715 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0770 2.7549 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0006 -1.7219 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1733 -1.5821 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0150 -0.4166 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3468 3.2933 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3899 -1.8029 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5626 -1.6633 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1709 -1.7737 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1047 -0.5088 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4392 5.0919 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2646 -1.8176 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2591 -0.2717 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1117 0.9178 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5410 -0.4990 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1721 1.1405 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7145 -0.3015 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1248 3.0438 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9394 -0.5291 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3814 3.2173 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4035 -1.7464 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7106 -1.4970 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8580 -1.8887 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1086 -1.6347 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9316 0.3723 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9027 -1.4440 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1683 -0.5123 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5791 5.3862 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9674 6.0114 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1483 4.4680 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0316 -2.6780 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3253 -1.8914 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1299 -0.8652 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 10 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 18 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 21 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 37 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 +M END +> +11289 + +> +0.8 + +> +1 +2 + +> +39 +1 -0.14 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.36 +20 0.08 +21 0.08 +22 -0.15 +23 -0.15 +24 0.08 +25 0.28 +26 0.28 +27 0.28 +28 0.15 +29 0.15 +3 -0.36 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.36 +5 -0.06 +6 0.03 +7 0.03 +8 0.11 +9 0.03 + +> +6 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 acceptor +6 6 10 12 14 16 20 rings +6 7 11 13 15 17 21 rings +6 9 18 19 22 23 24 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00002C1900000001 + +> +119.389 + +> +30.448 + +> +10050765 1 18194404390742898566 +102385 1 17977944588264224899 +104564 63 18409727331386643103 +10930396 42 18049693469227544112 +11101153 10 18262528112776267532 +11265709 11 18336265733956414969 +11421498 54 18113609075860350043 +11578080 2 17985001301425315622 +11582403 64 14567562936809112509 +11646440 116 18336835285586216307 +12236239 1 17458338642151790038 +12293681 4 18187655725683644715 +12516196 113 18337106886005851691 +12741549 16 17822284734707975261 +12788726 201 18334849507161264786 +13004483 165 18339642346902738349 +13134695 92 18194398025289519173 +13140716 1 18409729599256242417 +13540713 4 17986678061237848478 +13540713 5 17970057843451255090 +13583140 156 14764630806826655042 +13590594 115 18340206392906192089 +13911987 19 18115321105854522942 +14068700 675 18336261340621492700 +14294032 229 18266469697777316273 +14347332 77 18339357471114133302 +14955137 171 18265619973173811739 +15021287 119 18199187481330623607 +15081414 286 18123180470857012265 +15131766 46 15695725978585450344 +15198563 99 18410294683508126453 +15238133 3 18261120681815006823 +15420108 30 17338986869277665752 +15849732 13 17988364866604144991 +16087824 20 18338798902496923725 +16752209 62 18335125489275860002 +17357779 13 18270102608785651039 +17980427 23 14907909322752170283 +1813 80 18341901843260791079 +18365409 1 18266456504503031365 +19301679 30 18337112271953318131 +19427546 62 17546164104457335761 +20600515 1 18198639906399577590 +21033648 29 17704064123551099435 +21041028 32 18337109068408082565 +21236236 1 18410293575854189590 +21285901 2 18059310806577151670 +21304303 172 18412549808201114673 +21424621 283 11098119055532182414 +21641784 216 18187093840475645412 +229495 10 14116972196767701516 +23175994 123 18261109737879757215 +23419403 2 17488721489284044009 +23558518 356 18044658602871972970 +23559900 14 15913045469132625522 +23845131 108 17835236745313113081 +266924 87 18338228259117501638 +283562 15 18408039589559629762 +3027735 51 18337106765767970594 +345986 75 18041820879477437067 +350125 39 18267305335747465042 +3552219 110 17968674803214123436 +469060 322 18261402126162431089 +508180 173 18051094187207233165 +513202 73 18267596722976061746 +5171179 24 17987499567536972633 +5969126 39 18413103970324082692 +59755656 520 18122060893305332468 +7226269 152 18334853918087337623 +7495541 125 17605277479035368091 +7808743 9 18265053527628740200 +81228 2 18335422331043863720 +9658208 31 17909844140790145284 + +> +539.91 +11.73 +4.73 +1.39 +11.81 +8.11 +-0.07 +-8.13 +0.48 +-7.31 +0.25 +0 +0.09 +-0.11 + +> +1163.48 + +> +300.2 + +> +2 +5 +10 + +$$$$ +11096 + -OEChem-09031415243D + + 26 27 0 1 0 0 0 0 0999 V2000 + -2.7840 0.2183 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2288 -0.8181 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6152 -0.2455 1.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6149 -0.2460 -1.2085 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9661 1.2563 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9659 1.2559 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5668 2.0195 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8988 -0.4931 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8991 -0.4937 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6174 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2415 -2.2776 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0780 -0.6977 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0777 -0.6984 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0516 1.3573 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5022 1.7258 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5019 1.7251 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0514 1.3568 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5127 2.2049 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0412 3.0078 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3362 0.1145 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1017 -1.5445 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1020 -1.5452 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3364 0.1136 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2427 -2.7247 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7800 -2.6528 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7800 -2.6531 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 +M END +> +11096 + +> +0.4 + +> +1 +3 +2 + +> +8 +1 -0.57 +10 0.45 +11 0.27 +2 -0.81 +3 0.27 +4 0.27 +8 0.06 +9 0.06 + +> +1.2 + +> +4 +1 1 acceptor +1 2 cation +6 2 3 4 5 6 7 rings +6 2 3 4 8 9 10 rings + +> +11 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00002B5800000001 + +> +15.5757 + +> +21.858 + +> +10702982 57 17840005670522909544 +12423570 1 11800931698337622548 +12725867 57 18266730295086149909 +13024252 1 14641959200806481526 +137420 1 16896870692300660782 +14817 1 12806491058089501961 +15557651 10 17607807506228796221 +16945 1 17257934793119071814 +18185500 45 15765046711328677557 +21922407 69 17910927426141824479 +5084963 1 17697617832235890341 +68250623 7 17978234850806514748 + +> +215.52 +2.08 +1.89 +1.5 +1.48 +0.74 +0 +-0.61 +0 +-0.9 +0 +-0.18 +-0.11 +0 + +> +442.802 + +> +123.9 + +> +2 +5 +10 + +$$$$ +10831 + -OEChem-09031415243D + + 56 58 0 1 0 0 0 0 0999 V2000 + 0.1533 2.2585 -0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6543 -0.3768 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9406 2.9807 1.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4128 -1.7351 1.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7227 1.3368 -0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0812 2.1508 -0.7871 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0012 -2.4923 -0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7557 1.0129 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1722 2.4039 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0511 0.5628 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4484 1.9991 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5542 1.6106 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4768 1.7198 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3338 1.9262 -0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0443 0.6924 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9700 2.5107 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3559 -1.5694 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4411 2.2393 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3830 -3.8406 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4195 1.8233 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7697 2.7396 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7079 -4.6122 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4246 -4.3651 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7614 1.9101 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1119 2.8262 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1075 2.4114 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0844 -5.9429 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8009 -5.6959 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1308 -6.4847 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9597 1.8761 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4085 0.1966 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4365 2.6115 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3442 3.3389 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8182 0.3710 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8796 -0.3838 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7888 2.8267 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2350 1.1535 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4211 1.2258 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8877 2.4998 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6059 2.6327 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1786 0.9437 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5483 2.7834 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9347 0.3979 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2417 0.8718 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9013 1.7750 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0112 -2.1635 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1607 1.4309 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0565 3.0789 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6750 -4.2002 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1837 -3.8180 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5369 1.5871 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3829 3.2163 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1525 2.4788 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3412 -6.5573 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8374 -6.1192 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4239 -7.5207 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 17 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 45 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 46 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 28 2 0 0 0 0 + 23 50 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 51 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 54 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 55 1 0 0 0 0 + 29 56 1 0 0 0 0 +M END +> +10831 + +> +1 + +> +1 +307 +190 +200 +113 +205 +317 +206 +310 +233 +129 +270 +215 +238 +287 +107 +178 +202 +219 +194 +225 +157 +275 +123 +240 +256 +269 +292 +198 +179 +32 +255 +204 +56 +273 +227 +245 +168 +131 +220 +332 +103 +327 +115 +265 +333 +294 +45 +50 +261 +148 +154 +326 +150 +19 +100 +12 +303 +263 +41 +199 +228 +323 +322 +293 +57 +159 +280 +284 +311 +135 +324 +232 +244 +213 +295 +97 +235 +257 +306 +66 +250 +319 +140 +239 +301 +166 +283 +155 +309 +34 +43 +313 +78 +192 +16 +300 +53 +83 +246 +288 +120 +42 +183 +96 +224 +297 +304 +110 +55 +211 +171 +86 +149 +315 +61 +174 +22 +336 +133 +264 +84 +73 +185 +203 +268 +195 +290 +229 +249 +127 +28 +247 +272 +125 +337 +30 +291 +217 +282 +7 +62 +3 +305 +118 +252 +137 +335 +209 +165 +108 +289 +95 +187 +122 +279 +242 +197 +214 +98 +267 +147 +222 +37 +146 +91 +193 +8 +9 +20 +302 +77 +271 +93 +262 +36 +153 +210 +260 +124 +143 +145 +162 +182 +49 +266 +11 +321 +254 +68 +299 +226 +201 +298 +285 +181 +82 +128 +80 +241 +15 +172 +236 +334 +170 +156 +278 +189 +25 +258 +119 +340 +21 +51 +221 +218 +196 +10 +114 +237 +191 +112 +58 +248 +64 +60 +308 +296 +33 +243 +177 +223 +23 +180 +39 +102 +230 +134 +281 +101 +70 +46 +160 +126 +158 +314 +328 +121 +188 +79 +54 +251 +151 +184 +312 +6 +69 +47 +152 +31 +65 +94 +234 +136 +13 +81 +176 +286 +161 +89 +29 +18 +208 +338 +167 +142 +87 +276 +132 +92 +186 +329 +277 +212 +169 +117 +138 +144 +17 +99 +75 +85 +24 +163 +339 +318 +116 +207 +88 +71 +274 +90 +325 +175 +164 +4 +141 +231 +104 +316 +105 +67 +63 +35 +106 +27 +216 +259 +38 +331 +52 +26 +59 +330 +109 +14 +139 +48 +111 +253 +173 +72 +2 +40 +130 +5 +320 +44 +76 +74 + +> +38 +1 -0.43 +13 0.27 +14 0.28 +15 0.28 +16 0.78 +17 0.78 +18 0.12 +19 0.12 +2 -0.43 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +4 -0.57 +45 0.37 +46 0.37 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +6 -0.55 +7 -0.55 +8 0.27 +9 0.27 + +> +12.2 + +> +8 +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 donor +1 7 donor +6 18 20 21 24 25 26 rings +6 19 22 23 27 28 29 rings +6 5 8 9 10 11 12 rings + +> +29 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00002A4F00000001 + +> +68.5171 + +> +40.596 + +> +102385 1 17905329885449750692 +10319688 140 18050286969177774261 +10815517 723 18124325062756997955 +11135926 11 18337105654030895325 +11445158 3 17753312189893603326 +11488393 25 17829327982203132520 +11524674 6 18334859411182094113 +11719270 70 18263638485463614113 +11991303 11 18260838132748020566 +12293681 4 17980191208336289175 +12977781 61 17916325960015908326 +13692114 37 18340203085200871957 +13968360 50 18263075531389097653 +15629462 23 17982717864461185143 +15775530 1 17838049669445033464 +16993438 75 18128813234534579686 +19319366 153 18270390582306512437 +20028762 73 18197211439126903654 +20505436 4 17917711246025563085 +20587220 17 17696509229054569369 +21344244 181 18269849639897293782 +21365058 27 18411146809414424077 +21796203 349 17189007539362539435 +38695281 34 18409450258519211345 +4461854 278 18265353840400362835 +59025328 239 16835706359676425262 +59755656 520 18410566289034846004 +6669772 16 18340491050079123206 +6691757 9 18342183271858226376 +9658208 31 18341330080688904816 + +> +558.39 +12.4 +9.79 +1.38 +7.16 +26.26 +-0.06 +-20.8 +0.61 +-9.04 +-0.5 +-0.1 +0.35 +-0.12 + +> +1170.976 + +> +312.5 + +> +2 +5 +10 + +$$$$ +10770 + -OEChem-09031415243D + + 42 43 0 1 0 0 0 0 0999 V2000 + 1.4189 -1.5888 -0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6020 -1.2952 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2268 -1.2292 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0487 -0.0774 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9244 1.0125 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5070 -0.5134 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8302 2.2030 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4106 0.6791 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2816 1.7716 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8288 -0.8465 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0670 -2.0399 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2822 -2.6881 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9230 -1.0244 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9452 -0.0026 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9780 0.2275 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8309 0.6847 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9386 1.1872 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7916 1.6444 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8454 1.8956 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7002 0.3251 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1802 0.6107 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9109 1.4202 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5875 -1.2463 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8674 -1.0086 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7680 2.9358 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4770 2.7041 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1493 1.0897 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4528 0.3457 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8890 2.6370 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6802 1.4042 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3222 -1.9576 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6692 -0.1221 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5043 -0.3607 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0002 -2.8072 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4281 -3.4901 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2093 -1.9631 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2901 -3.1130 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0631 -0.3200 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0133 0.5186 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7595 1.3824 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7176 2.1985 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5930 2.6432 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 39 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 42 1 0 0 0 0 +M END +> +10770 + +> +0.8 + +> +1 +124 +91 +53 +33 +85 +52 +46 +96 +101 +4 +123 +67 +105 +58 +131 +113 +89 +73 +74 +80 +72 +122 +10 +108 +55 +65 +126 +115 +77 +69 +130 +81 +17 +116 +87 +44 +26 +132 +90 +94 +92 +129 +25 +114 +135 +2 +54 +121 +106 +12 +28 +111 +68 +66 +6 +31 +24 +82 +23 +70 +117 +104 +43 +49 +107 +97 +112 +57 +99 +50 +109 +45 +136 +86 +3 +35 +102 +8 +60 +125 +59 +63 +34 +83 +93 +7 +64 +88 +9 +27 +56 +51 +32 +78 +15 +98 +16 +37 +128 +47 +30 +22 +38 +29 +71 +14 +39 +133 +48 +79 +95 +134 +118 +120 +119 +110 +19 +36 +5 +11 +76 +61 +21 +20 +18 +41 +40 +84 +100 +62 +127 +75 +103 +42 +13 + +> +19 +1 -0.43 +10 0.27 +11 0.28 +13 0.63 +14 0.09 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +3 -0.9 +31 0.36 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 + +> +7.2 + +> +5 +1 2 acceptor +1 3 cation +1 3 donor +6 14 15 16 17 18 19 rings +6 4 5 6 7 8 9 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00002A1200000001 + +> +34.0289 + +> +25.372 + +> +10498660 4 18060138747369722345 +10670039 82 18271540697360847484 +11552529 35 16952820724802871818 +12363563 72 11314310520726822791 +12403259 118 18261105300919843769 +12555020 224 10015580568007090161 +12596602 18 16732703882726735217 +12633257 1 15864354691907353284 +12892183 10 17458626679558701091 +12978246 48 18335706065269123157 +13583140 156 17168688765985803911 +14123255 52 18341330067349808990 +14123256 34 8430315774687768737 +1420 369 7853857186963167369 +14251764 30 12318872817644770509 +14251764 38 18049156662524515397 +14341114 328 17821450183322191169 +14576447 43 11383838181986425240 +14774955 27 18410569561852257149 +15183329 4 12175633845603929867 +15188451 53 15141254277748011169 +15342168 16 18341612586330626935 +15342816 4 10375602516316762104 +15961568 22 18261398832139247949 +1601671 61 18412545413906252032 +17834072 32 18341331179662280308 +1798214 20 10807938158621307864 +1798214 55 18343301465770488348 +18222031 100 12757152385100960755 +18785283 64 18267021657115161966 +19784866 240 9151178666290026039 +20369508 70 7925615697006624231 +20403669 9 8286201660517098225 +20645477 56 17987804153969657102 +20715895 44 17756132398532942869 +20832881 197 8718825388770732695 +21452121 103 18409166571924668918 +21503847 285 18114464474837721146 +21756936 100 18116436036857268602 +23403322 49 9511458927266680953 +23559900 14 18050852113749363711 +2838139 119 18341043094915588900 +3057174 1 17632577115375152511 +314173 85 12324236157121765383 +3472631 163 18200594834069082996 +351380 3 8935003672046961176 +38570 142 17024617674988159844 +465052 167 8214134179475030593 +474144 1 17241631556862738557 +4921388 177 15625932192794400013 +5104073 3 18042413439541987065 +7808743 9 18340204219114643968 +7970288 3 8070034367240189288 +960060 61 13326855543488299824 + +> +374.29 +12.49 +2.54 +1.3 +5.01 +0.61 +-0.03 +-9.87 +2.08 +0.28 +-1.02 +-0.76 +0.36 +-0.3 + +> +767.596 + +> +214.4 + +> +2 +5 +10 + +$$$$ +10767 + -OEChem-09031415243D + + 38 38 0 1 0 0 0 0 0999 V2000 + -0.3831 0.0501 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4448 2.1762 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7611 -1.5287 0.4436 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7138 0.5751 -0.4483 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6634 -0.6168 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0026 1.3607 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7260 1.5422 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3491 2.0757 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4701 -2.1686 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7902 -2.5419 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5936 0.9682 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9167 0.3006 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8998 0.8718 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1219 -0.8706 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1427 0.2444 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3648 -1.4980 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3752 -0.9404 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3364 -1.1634 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6617 -0.2206 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2794 2.1297 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9632 0.6734 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3107 2.5311 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1634 1.1283 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7518 1.7186 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1784 1.3780 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4059 2.8531 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4982 2.5608 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9824 -2.5394 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6029 -3.0325 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7954 -1.5138 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9053 -3.1912 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5574 -3.1690 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7653 -2.0701 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7295 1.7919 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3572 -1.3181 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9293 0.6780 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5473 -2.4190 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3432 -1.4285 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 38 1 0 0 0 0 +M END +> +10767 + +> +0.8 + +> +1 +16 +29 +26 +22 +19 +45 +18 +34 +37 +43 +39 +40 +8 +36 +42 +23 +25 +31 +33 +38 +12 +14 +24 +4 +3 +21 +17 +28 +44 +9 +20 +30 +15 +5 +27 +6 +7 +13 +41 +2 +11 +35 +32 +10 + +> +19 +1 -0.43 +10 0.27 +11 0.63 +12 0.09 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +2 -0.57 +3 -0.81 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 0.28 +5 0.27 +9 0.27 + +> +6 + +> +4 +1 2 acceptor +1 3 cation +1 8 hydrophobe +6 12 13 14 15 16 17 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00002A0F00000001 + +> +60.6946 + +> +20.297 + +> +10366900 7 17986950937093465674 +10618630 7 18337112392301462255 +11132069 177 18408324358649252977 +11471102 22 18060700628208544062 +12346177 29 18336259068219815343 +12363563 72 18187931754056358515 +12382932 28 18343022151373298272 +12500047 106 18116986694134416572 +12633257 1 18266451019496471186 +12932764 1 17749105544009444968 +13140716 1 18341328899371886146 +13214271 11 18202278087481276716 +13296908 3 18343018878808646302 +14178342 30 18411698759987878562 +14289901 80 17631999936410680688 +15885798 251 18264496255437136827 +16945 1 18127134297300240877 +18186145 218 18337951169681591092 +19107657 162 18413668019815661182 +19141452 34 18340488975842462391 +200 152 17845638339916930885 +20281475 54 18335706022766946630 +20361792 2 17022907856226955604 +20645477 70 17973997651005723583 +20871999 31 18259705592605525270 +21065199 12 18202562882483271810 +21501502 16 18263373623351611868 +221490 88 18343586210066721830 +22721475 48 18264495146665544259 +23419403 2 17980171383126056973 +23559900 14 18340477963029097560 +23598291 2 17822023016127288244 +2748010 2 18342735204734827358 +5104073 3 18271517625107121002 +81228 2 18187931728497148731 +8809292 202 18339364050597277166 +9709674 26 18202003179351280374 + +> +333.13 +7.73 +2.53 +1.09 +4.62 +0.66 +0.19 +2.5 +-1.26 +-2.75 +-0.33 +-0.3 +-0.27 +0.52 + +> +678.609 + +> +193.7 + +> +2 +5 +10 + +$$$$ +10745 + -OEChem-09031415243D + + 34 35 0 0 0 0 0 0 0999 V2000 + -0.7085 -1.1426 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4182 0.9947 -1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0568 -0.0682 -1.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3755 2.5362 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0076 1.0316 2.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1035 2.1924 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6065 -0.9742 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6354 -0.1286 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0092 -0.8947 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6387 0.2791 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8231 -2.1135 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2150 -0.6677 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9352 -0.4344 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7115 -1.8337 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1228 -2.4193 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9705 0.5140 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1789 -1.5799 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0435 -1.5987 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6729 -0.4250 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9239 1.2726 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1520 2.1415 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9281 3.3183 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0221 -2.7921 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7631 0.2142 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2279 -2.7509 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3134 -3.3129 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4926 1.4126 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1910 -1.8186 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5906 -2.3302 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7109 -0.2438 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8229 3.4981 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7288 4.2071 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0635 3.1311 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8877 3.1986 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 20 1 0 0 0 0 + 4 34 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 21 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 16 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 23 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 26 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 31 1 0 0 0 0 + 22 32 1 0 0 0 0 + 22 33 1 0 0 0 0 +M END +> +10745 + +> +0.8 + +> +1 +137 +89 +181 +154 +132 +26 +141 +99 +41 +113 +21 +147 +74 +62 +159 +50 +65 +155 +60 +116 +209 +191 +219 +63 +28 +160 +40 +24 +58 +211 +108 +146 +227 +190 +75 +222 +188 +199 +208 +39 +25 +96 +200 +31 +215 +177 +6 +142 +192 +206 +164 +66 +111 +133 +81 +176 +35 +112 +127 +92 +29 +138 +80 +225 +110 +195 +86 +67 +102 +84 +173 +69 +210 +163 +165 +82 +72 +53 +203 +229 +216 +118 +184 +44 +234 +47 +179 +143 +68 +126 +120 +109 +34 +104 +197 +91 +223 +70 +100 +174 +64 +4 +117 +207 +85 +77 +153 +106 +27 +123 +59 +180 +139 +201 +185 +150 +220 +170 +175 +37 +230 +79 +16 +202 +71 +97 +42 +161 +136 +46 +115 +107 +149 +83 +158 +140 +54 +20 +129 +224 +131 +156 +78 +2 +122 +30 +128 +114 +18 +8 +228 +231 +217 +152 +167 +87 +105 +193 +11 +76 +22 +52 +57 +134 +51 +145 +48 +93 +38 +9 +186 +73 +151 +5 +135 +17 +55 +178 +125 +45 +194 +15 +187 +10 +33 +3 +56 +168 +119 +23 +169 +182 +204 +61 +7 +162 +171 +218 +43 +233 +148 +12 +166 +172 +90 +14 +144 +183 +103 +19 +196 +221 +130 +226 +212 +101 +13 +205 +189 +49 +198 +213 +95 +32 +94 +88 +124 +98 +121 +157 +214 +36 +232 + +> +31 +1 -0.23 +10 0.09 +11 -0.15 +12 0.63 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.23 +20 0.63 +21 0.66 +22 0.06 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +34 0.5 +4 -0.65 +5 -0.57 +6 -0.57 +7 0.09 +8 0.08 +9 0.08 + +> +6 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +3 4 5 20 anion +6 7 8 11 13 15 17 rings +6 9 10 14 16 18 19 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000029F900000001 + +> +77.2451 + +> +35.58 + +> +10062212 137 18201998841903660127 +11578080 2 18124000564581329313 +12236239 1 18411697660271067871 +12507557 5 18408881832477180331 +13009979 54 18200884967699596242 +13134695 92 18040995120712432942 +13224815 77 17846223305820009011 +13583140 156 17968672514586956481 +13965767 371 17262454906948703688 +14787075 74 17330562453966657135 +15375462 478 18060411391862043174 +17349148 13 18202278078817521799 +17492 89 18342178856067947543 +17980427 23 18059849519950889184 +18335252 114 17972018268615479021 +18681886 176 18201714094072595398 +192875 21 18410291397841553433 +200 152 18411693292669077687 +20715895 44 18125437506758161741 +2255824 54 18334297617054501142 +23402539 116 17916854743425465279 +23419403 2 17910352248327191392 +23557571 272 16845298198289615907 +23559900 14 18340196479314713787 +238 59 18115882952011177352 +312423 11 18270132300037213675 +4409770 3 17396409517026179972 +474 4 18116713113191531812 +67856867 119 18339915038660532244 +6992083 37 18195534679372438762 +7097593 13 18267305330845771339 +7471813 234 18200295715044661806 +7615 1 18413395323588306883 +84936 182 18195247947493251964 +9971528 1 18410006616378679094 +9981440 41 17758675938015062448 + +> +417.53 +8.1 +3.02 +1.35 +3.24 +1.91 +-0.18 +-2.56 +0.53 +-2.17 +0.08 +0.26 +0.5 +-2.09 + +> +905.871 + +> +223.4 + +> +2 +5 +10 + +$$$$ +10666 + -OEChem-09031415243D + + 20 20 0 0 0 0 0 0 0999 V2000 + -2.0674 1.2235 0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3585 -2.0158 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9445 0.2363 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1949 -2.3442 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7555 0.8212 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0395 -0.8337 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4145 -0.4709 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5313 1.5469 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2410 1.8638 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3753 -0.0053 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6618 1.4816 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3959 -1.5033 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3031 2.3087 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0698 2.8956 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7355 0.5204 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5904 -1.0715 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8963 0.3695 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1583 2.3061 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7003 1.7809 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6725 0.5916 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 6 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 12 3 0 0 0 0 + 5 7 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 20 1 0 0 0 0 +M END +> +10666 + +> +0.4 + +> +1 +2 + +> +14 +1 -0.36 +10 0.3 +11 0.28 +12 0.49 +13 0.15 +14 0.15 +2 -0.57 +3 -0.47 +4 -0.56 +5 0.08 +6 0.62 +7 0.08 +8 -0.04 +9 -0.15 + +> +1 + +> +4 +1 1 acceptor +1 2 acceptor +1 4 acceptor +6 3 5 6 7 8 9 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000029AA00000001 + +> +31.4444 + +> +20.297 + +> +11206711 2 18337677541103741366 +12138202 97 18260824869598924791 +12423570 1 11077475574248639129 +12524768 44 18127136272937828158 +13380535 21 18339377270211319078 +13380535 76 18340198579664426270 +161256 15 17980764057972854425 +16945 1 18339927013224805208 +193761 8 18411138077571454504 +20588541 1 18340206280582901532 +21040471 1 18338517430569702304 +21501502 16 18265619955671792729 +2334 1 18195808689886185232 +23552423 10 18189618413577857160 +23559900 14 18343308033967493796 +2748010 2 18268989954742864140 +5084963 1 17986119719251137258 +528886 8 18411976923539711008 +63268167 104 18197773293710657497 + +> +225.25 +3.83 +2.42 +0.68 +1.07 +0.67 +0.05 +-0.15 +0.58 +-1.12 +-0.01 +-0.16 +-0.13 +0.35 + +> +466.304 + +> +127.2 + +> +2 +5 +10 + +$$$$ +10621 + -OEChem-09031415243D + + 77 81 0 1 0 0 0 0 0999 V2000 + 3.4756 0.0511 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8137 -1.9432 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0094 -4.1175 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1046 -2.8194 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5980 2.3495 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8905 -0.6248 -2.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3711 1.8741 -2.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1104 -2.9867 3.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2108 -1.7317 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3967 -3.4208 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1128 1.7749 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9400 4.7043 2.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6411 4.4151 2.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4956 -0.7086 -2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2236 -1.1964 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5872 -1.2695 -0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0268 -1.5315 -1.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.4834 -0.4727 -2.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1894 0.9377 -1.5580 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1581 -2.1987 2.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3505 -2.8244 1.8692 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0738 -2.1683 1.6844 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3561 -3.5520 1.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7511 1.0581 -1.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1489 -2.2438 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0885 -4.1148 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2793 -5.5538 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3640 2.6478 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2218 2.0785 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0360 2.3737 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2505 3.5198 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2509 1.6681 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1487 3.2646 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6549 3.0370 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9939 3.8347 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4924 3.6298 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3862 1.0311 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2956 0.1998 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5226 1.2758 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3418 -0.3866 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5686 0.6892 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4782 -0.1420 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5637 -0.4075 -4.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8872 -1.3657 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7023 -1.5352 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0213 -0.6387 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8968 1.2150 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3858 -1.1809 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1485 -2.9849 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9268 -1.4457 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7213 -4.2227 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0925 0.9562 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7984 -2.1320 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2072 -3.2765 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1824 -3.5159 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0798 -5.6312 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5158 -6.2125 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6461 -5.9343 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4974 -2.8315 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3318 -0.4657 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7591 1.6394 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6700 -2.9346 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0014 -0.8565 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0765 -2.8408 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2506 1.4130 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1447 3.9598 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9712 0.9939 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5071 2.9427 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9199 3.7335 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1912 0.0139 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8346 1.9298 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0294 4.7960 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6142 0.9262 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9723 -1.2511 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7390 0.6597 -4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6841 -0.7787 -4.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4306 -0.9415 -4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 59 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 60 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 61 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 62 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 63 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 64 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 72 1 0 0 0 0 + 13 36 2 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 74 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 31 2 0 0 0 0 + 29 30 2 0 0 0 0 + 29 65 1 0 0 0 0 + 30 33 1 0 0 0 0 + 31 35 1 0 0 0 0 + 31 66 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 37 1 0 0 0 0 + 32 67 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 36 1 0 0 0 0 + 34 36 1 0 0 0 0 + 34 68 1 0 0 0 0 + 34 69 1 0 0 0 0 + 37 38 2 0 0 0 0 + 37 39 1 0 0 0 0 + 38 40 1 0 0 0 0 + 38 70 1 0 0 0 0 + 39 41 2 0 0 0 0 + 39 71 1 0 0 0 0 + 40 42 2 0 0 0 0 + 41 42 1 0 0 0 0 + 41 73 1 0 0 0 0 + 43 75 1 0 0 0 0 + 43 76 1 0 0 0 0 + 43 77 1 0 0 0 0 +M END +> +10621 + +> +1.2 + +> +3 +277 +121 +225 +143 +205 +174 +76 +141 +310 +130 +196 +117 +108 +155 +210 +297 +222 +61 +188 +319 +315 +208 +18 +274 +197 +44 +257 +298 +183 +312 +35 +41 +215 +323 +58 +51 +262 +209 +303 +1 +301 +325 +128 +68 +320 +284 +299 +203 +66 +90 +177 +329 +231 +214 +175 +317 +240 +99 +94 +247 +280 +296 +179 +167 +62 +311 +271 +273 +161 +202 +154 +324 +229 +107 +224 +103 +260 +204 +264 +156 +145 +110 +237 +321 +232 +199 +314 +118 +180 +218 +67 +97 +45 +223 +102 +191 +255 +112 +95 +241 +57 +305 +253 +322 +250 +116 +168 +198 +83 +242 +23 +72 +328 +287 +220 +300 +70 +73 +137 +290 +178 +125 +318 +195 +129 +278 +10 +152 +270 +227 +252 +233 +279 +219 +187 +138 +254 +256 +115 +151 +56 +245 +316 +158 +149 +162 +283 +81 +281 +221 +105 +60 +201 +212 +181 +309 +39 +169 +234 +59 +131 +291 +93 +249 +78 +120 +192 +261 +139 +82 +236 +272 +166 +165 +92 +96 +148 +326 +217 +306 +86 +74 +4 +244 +294 +164 +295 +87 +119 +190 +171 +134 +258 +263 +182 +235 +55 +142 +200 +157 +114 +216 +228 +127 +144 +71 +84 +101 +113 +146 +122 +248 +80 +226 +259 +308 +288 +193 +163 +43 +194 +238 +211 +25 +38 +292 +124 +268 +159 +33 +29 +176 +207 +251 +13 +111 +172 +53 +327 +330 +170 +65 +2 +275 +89 +246 +46 +293 +304 +265 +285 +313 +52 +104 +135 +20 +269 +160 +28 +150 +189 +266 +15 +91 +40 +109 +206 +185 +173 +7 +230 +136 +243 +133 +54 +6 +14 +184 +77 +123 +302 +69 +8 +100 +186 +63 +126 +276 +42 +47 +85 +37 +19 +106 +98 +79 +22 +239 +75 +34 +64 +267 +32 +31 +16 +48 +286 +289 +153 +282 +30 +17 +11 +147 +26 +132 +9 +213 +50 +5 +21 +27 +88 +49 +140 +307 +36 +12 +24 + +> +55 +1 -0.56 +10 -0.68 +11 -0.36 +12 -0.53 +13 -0.57 +14 -0.36 +15 -0.53 +16 0.28 +17 0.28 +18 0.28 +19 0.28 +2 -0.56 +20 0.28 +21 0.56 +22 0.28 +23 0.28 +24 0.56 +25 0.28 +26 0.28 +28 0.08 +29 -0.15 +3 -0.56 +30 0.08 +31 -0.15 +32 0.42 +33 0.09 +34 0.06 +35 0.08 +36 0.42 +37 -0.14 +38 -0.15 +39 -0.15 +4 -0.68 +40 0.08 +41 -0.15 +42 0.08 +43 0.28 +5 -0.36 +59 0.4 +6 -0.68 +60 0.4 +61 0.4 +62 0.4 +63 0.4 +64 0.4 +65 0.15 +66 0.15 +7 -0.68 +70 0.15 +71 0.15 +72 0.45 +73 0.15 +74 0.45 +8 -0.68 +9 -0.68 + +> +10 + +> +26 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 12 donor +1 13 acceptor +1 14 acceptor +1 15 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +6 1 16 17 18 19 24 rings +6 11 30 32 33 34 36 rings +6 28 29 30 31 33 35 rings +6 3 20 21 22 23 26 rings +6 37 38 39 40 41 42 rings + +> +43 + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +25 + +> +0000297D00000003 + +> +143.3033 + +> +132.122 + +> +10032420 55 18337380552732031701 +10622 236 18122905331146447926 +10771551 21 18334857160840361326 +10985338 1 16256934326710818853 +11170278 133 18042103432986980135 +11285246 1 18411419526879049437 +11513181 2 17910970040929246246 +12124843 1 18408323254827029886 +12156800 1 16048105233996799667 +12355185 1 18343016718181718455 +14040221 126 16833710720650810055 +14931854 50 18334579010189443726 +15001296 14 17913462874591809463 +15274700 21 17750243659542301875 +15351339 4 18336543815861450442 +16067689 391 18054533326040207078 +17138139 8 18340484470115547516 +20764821 26 18336552723565600242 +20775438 99 17913465098773302391 +21133410 62 17968107369942085937 +21344244 181 18267861873467389071 +238918 7 17333077032801155112 +3298306 158 18042105687860153441 +3383291 50 18412267250665993378 +3534868 343 17834370351994501463 +437795 51 18260834808971003091 +4403749 210 17118021367471496904 +44344687 77 18341895242982779271 +44802255 64 16661226813911907270 +45266715 3 18125979793275593429 +50080093 196 17543077775175672690 +50150288 127 17770240266192588569 +508706 21 17753334458676534426 +66674814 147 18261402096519841372 +6669772 16 18124010572186925281 +86090 222 18189606310750433585 + +> +796.88 +12.97 +7.04 +3.29 +3.61 +1.97 +-0.51 +1.96 +-17.16 +-1.81 +6.01 +1.81 +0.23 +-0.37 + +> +1720.27 + +> +432.9 + +> +2 +5 +10 + +$$$$ +10607 + -OEChem-09031415243D + + 52 56 0 1 0 0 0 0 0999 V2000 + -1.0630 3.9737 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2343 1.9453 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8988 2.9789 -1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8423 -2.6359 -1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1930 -1.6656 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6717 -2.0603 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2501 -0.8384 -1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0317 -2.1981 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5761 2.4168 0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2502 2.2964 -0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3115 0.8357 -1.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0357 2.0739 1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6461 0.2163 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1321 3.8313 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4402 0.7864 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0366 3.0769 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8420 0.0300 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0822 -0.9528 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6639 0.1830 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2799 -1.5147 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0486 -0.9622 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0229 -0.0318 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7222 -0.6489 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7955 -1.3983 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0963 -0.7810 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9828 -1.4645 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 -2.7270 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0486 -1.3533 3.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2361 0.1550 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0918 -3.5669 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0712 1.7716 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9801 2.8752 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2895 0.8287 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6868 2.8800 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1120 3.9819 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8545 4.5912 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4933 -1.4029 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2995 0.6062 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8000 1.1261 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1135 0.4799 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1758 -0.6176 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0607 -3.6868 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9113 -2.6952 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4243 -0.4634 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8980 -2.0140 4.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1047 -1.0688 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0955 -0.0265 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8419 1.1543 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5668 0.0932 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9806 -4.0149 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2088 -4.1088 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1738 -3.6512 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 20 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 19 2 0 0 0 0 + 17 22 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 25 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 41 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 42 1 0 0 0 0 + 27 43 1 0 0 0 0 + 28 44 1 0 0 0 0 + 28 45 1 0 0 0 0 + 28 46 1 0 0 0 0 + 29 47 1 0 0 0 0 + 29 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 30 50 1 0 0 0 0 + 30 51 1 0 0 0 0 + 30 52 1 0 0 0 0 +M END +> +10607 + +> +0.8 + +> +1 +4 +3 +2 + +> +34 +1 -0.43 +10 0.06 +11 0.29 +12 0.42 +13 -0.14 +14 0.28 +15 -0.14 +16 0.66 +17 -0.14 +18 -0.15 +19 -0.15 +2 -0.68 +20 0.08 +21 0.08 +22 -0.15 +23 -0.15 +24 0.08 +25 0.08 +26 0.08 +27 0.56 +28 0.28 +29 0.28 +3 -0.57 +30 0.28 +37 0.15 +38 0.15 +39 0.4 +4 -0.36 +40 0.15 +41 0.15 +5 -0.36 +6 -0.36 +7 -0.36 +8 -0.36 + +> +5.4 + +> +13 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +5 1 9 10 14 16 rings +5 4 5 20 21 27 rings +6 13 15 18 19 20 21 rings +6 17 22 23 24 25 26 rings +6 9 10 11 12 13 15 rings + +> +30 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000296F00000001 + +> +123.1023 + +> +66.235 + +> +10906281 52 18262793111240487484 +11582403 64 16173889295506051269 +11640471 11 16698649954620073077 +12156800 1 17767092355801450513 +12160290 23 17835553451489457892 +12293681 25 18266716117388400885 +12363563 72 18410582790082802326 +12788726 201 18190456065138893707 +13134695 92 18271801384415985325 +13140716 1 18342183236638598892 +13544653 18 18342458132152427062 +13911987 19 17468511508336654884 +14022347 108 17894901941035325293 +14251740 79 18116994368992905276 +14844126 61 17983281643817911102 +14856354 85 15871632543781923000 +14866123 147 18051413963842607883 +15484559 13 11471412449156990531 +15927050 60 17333936352651482855 +16752209 62 17749940055986207445 +17357779 13 18411694374794692340 +17980427 23 14045740439542816939 +19315092 285 16987134223389308767 +20600515 1 17386834170612274964 +23419403 2 16772078407497164312 +23559900 14 18259978305812009460 +25019877 29 15967035549038093815 +3027735 51 18120941607168408931 +3380486 145 18269270325796707966 +3383291 50 17260474669254174582 +35225 105 17691161173703469450 +463206 1 18188214306996761418 +484985 159 17768267716905659482 +5252454 2 9655283831541233926 +5309563 4 18413109484946715270 +57527295 17 18048002261019115631 +59755656 520 17690001137433981820 +70251023 43 18271800190378166470 +7288768 16 15260545958927621576 +81228 2 18335423409107542060 +9981440 41 17268332935372310126 + +> +570.43 +8.66 +4.43 +2.09 +1.29 +2.87 +1.51 +-9.31 +-1.98 +-0.32 +0.58 +-1.19 +-0.35 +2.68 + +> +1271.789 + +> +305.1 + +> +2 +5 +10 + +$$$$ +10428 + -OEChem-09031415243D + + 19 19 0 1 0 0 0 0 0999 V2000 + 1.4864 -0.9229 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2759 0.1980 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4308 1.1114 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1341 0.2322 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9349 -1.1878 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0851 1.0710 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3346 -1.7712 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4107 0.8418 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4188 0.4275 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7801 -1.8313 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8585 -1.1792 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0831 1.3040 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0554 2.0139 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5623 -2.7243 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2249 -1.9767 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3723 0.8975 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5714 1.8520 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2908 0.2540 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0439 -0.3595 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 +M END +> +10428 + +> +0.4 + +> +2 +4 +1 +3 + +> +8 +1 -0.43 +19 0.4 +2 -0.68 +3 -0.57 +4 0.28 +6 0.06 +7 0.28 +9 0.66 + +> +1 + +> +4 +1 2 acceptor +1 2 donor +1 3 acceptor +6 1 4 5 6 7 9 rings + +> +9 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000028BC00000002 + +> +18.6947 + +> +20.297 + +> +13024252 1 14274557656461795088 +16945 1 18124320406521305651 +18185500 45 18057029212469435499 +21040471 1 18411703213795150344 +23235685 24 18410292518896803848 +241688 4 17042610816870906930 +24536 1 18411407415039178026 +29004967 10 18119816806893915875 +5084963 1 17968368060896862874 + +> +167.61 +2.67 +1.58 +0.85 +0.08 +0.54 +0.23 +-1.03 +-0.16 +0.31 +-0.14 +-0.34 +-0.02 +-0.03 + +> +334.215 + +> +98.3 + +> +2 +5 +10 + +$$$$ +10302 + -OEChem-09031415243D + + 32 33 0 1 0 0 0 0 0999 V2000 + 2.5470 1.4604 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8342 -1.1832 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4057 -0.0203 0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3404 0.9910 0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9626 0.4006 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8130 -0.9360 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0161 -1.8310 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3204 -1.0440 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7108 2.0104 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1814 1.1946 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4700 -1.4576 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4530 0.6688 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5971 -0.6560 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0027 2.1995 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4835 -1.7971 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3089 1.5204 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9067 -2.4651 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0588 -2.4883 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4155 -0.5951 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1628 -1.7365 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3187 0.4316 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7095 2.4268 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0081 2.8515 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6928 1.5730 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0794 2.2297 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5889 -2.4952 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2284 2.8937 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2872 1.5238 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8823 2.7762 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6344 -1.0724 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4602 -2.1600 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8985 -2.6479 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 +M END +> +10302 + +> +0.6 + +> +1 +4 +3 +2 + +> +17 +1 -0.36 +10 -0.15 +11 -0.15 +12 0.08 +13 0.08 +14 0.28 +15 0.28 +2 -0.36 +21 0.36 +25 0.15 +26 0.15 +3 -0.9 +4 0.41 +5 -0.14 +6 -0.14 +7 0.14 +8 0.27 + +> +2.8 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +6 3 4 5 6 7 8 rings +6 5 6 10 11 12 13 rings + +> +15 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000283E00000001 + +> +53.7514 + +> +30.472 + +> +10608611 8 18411134736224418477 +10967382 1 18268710700158406203 +11206711 2 18199465656959554437 +12251169 10 18411980226306388066 +12932764 1 18334586715149600085 +13140716 1 18341613685320021857 +13380535 21 18269285701605456808 +13380535 76 18266740362621289026 +14325111 11 18412827992784269313 +14576447 43 17626932429232245119 +15219456 202 18410008823379848501 +15375462 6 18335422421322702957 +15442244 35 18338796715334456202 +15536298 74 18272653472005090034 +15775835 57 18270973447896658393 +16945 1 18126573322899848279 +17844478 74 18261685843496925649 +18186145 218 18342464707372836556 +200 152 17774705495045807439 +20511035 2 18201145612079522790 +20645477 70 18411979169992554567 +20711985 365 18411696560990977023 +21501502 16 18341613741291798255 +21501925 9 18341320146044238906 +21524375 3 18124599940610992692 +2255824 54 18261115184072309850 +2334 1 18341612663112530200 +23366157 5 18114181960774161478 +23463225 33 18412262830927848362 +23532345 88 18334574650876720100 +23552423 10 18408885156898126370 +23559900 14 18129098910601384230 +2748010 2 18342458148894335589 +3071541 158 18336830762916782764 +5104073 3 18413111675796170683 +5255222 1 18128530655698382873 +57096353 35 18198903810743877351 +57177213 63 18191028009086168164 +58051976 378 18268710678689293012 +7364860 26 18343585170462849656 +74978 22 18336823100267741662 +8809292 202 18408891728430503363 + +> +291.97 +5.86 +2.4 +0.8 +0.45 +0.43 +0 +-0.11 +0.03 +0.83 +-0.32 +0.04 +0.07 +-0.5 + +> +610.032 + +> +166.8 + +> +2 +5 +10 + +$$$$ +10237 + -OEChem-09031415243D + + 44 49 0 1 0 0 0 0 0999 V2000 + 0.3395 1.2896 0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2393 2.4536 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8173 0.8616 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6752 1.8564 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8991 -0.2210 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7998 3.0446 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2380 -2.2598 -0.5011 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4885 -0.8022 -0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4096 -0.1567 0.6001 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9416 -0.4115 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9449 -2.9616 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8723 -1.3442 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4624 -2.7704 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8542 -0.4236 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5187 0.7709 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3579 0.8993 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5238 -2.8366 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2073 -0.9662 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5622 1.8629 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6748 1.2361 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5479 -1.6324 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5741 0.3290 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8730 0.7863 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5646 -0.4028 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9349 -1.6233 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5976 2.2090 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9609 1.2131 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1950 -0.3819 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0970 -0.3972 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5610 -2.6121 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7083 -4.0327 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8779 -3.1015 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8989 -3.4027 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6788 1.6314 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1268 -2.3886 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5620 -2.6939 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3070 -3.9106 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9335 -1.6740 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0531 -2.5760 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5003 -2.5489 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2658 2.4016 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8464 2.9046 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6289 1.6175 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3786 1.4449 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 19 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 38 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 25 2 0 0 0 0 + 21 39 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 40 1 0 0 0 0 + 26 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 27 43 1 0 0 0 0 + 27 44 1 0 0 0 0 +M END +> +10237 + +> +0.8 + +> +1 +5 +3 +2 +4 + +> +31 +1 -0.43 +10 -0.14 +11 0.27 +12 -0.14 +13 0.14 +14 -0.14 +15 0.09 +16 -0.15 +17 0.27 +18 -0.15 +19 0.63 +2 -0.36 +20 0.08 +21 -0.15 +22 0.08 +23 0.08 +24 0.08 +25 -0.15 +26 0.56 +27 0.56 +3 -0.36 +34 0.15 +38 0.15 +39 0.15 +4 -0.36 +40 0.15 +5 -0.36 +6 -0.57 +7 -0.81 +8 0.41 +9 0.42 + +> +3.4 + +> +12 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +5 1 9 14 15 19 rings +5 2 3 20 22 26 rings +5 4 5 23 24 27 rings +6 10 12 16 18 20 22 rings +6 14 15 21 23 24 25 rings +6 7 8 10 11 12 13 rings + +> +27 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000027FD00000001 + +> +80.194 + +> +61.315 + +> +10411042 1 17760371389689147931 +10906281 52 18200047144028728969 +11014199 57 17616534394654323814 +11135926 11 18335125498356418158 +11578080 2 17272556481271659960 +12107183 9 18117548531718137090 +12236239 1 18186521008044970824 +12403259 415 18060132180628386651 +12788726 201 17845938416302458016 +13402501 40 18410012100730013333 +13785724 45 17689713061161777946 +13944108 23 17763176943598879653 +14341114 176 18334863792481031697 +14790565 3 18337956671002577360 +15099037 51 18413670214221949174 +15196674 1 18409729560258450410 +15238133 3 18261399953299135662 +15927050 60 18408603651731155258 +1601671 61 18410572868824171960 +16087824 20 18266179439603216449 +17349148 13 12103848985793751882 +1813 80 16370727023889835110 +18608769 82 18336550525254897379 +20775438 99 16405015513525676551 +21033648 144 18335971047924442789 +21033648 29 17988911310433206656 +21133410 127 17753599450234584405 +21133410 171 17115729869623513506 +21236236 1 18412262874368430551 +21279426 13 18339365149855879558 +21421861 104 17750219336835997730 +23227448 37 18410855511694643582 +23558518 356 17899694849506604882 +23559900 14 18343015631898208648 +293599 30 18410575076162886624 +3004659 81 18261394400223276922 +3298306 158 18343306937596208438 +335352 9 18410855447886780014 +34934 24 18410007750249856970 +350125 39 18410576232068297499 +3545911 37 18410013238521800393 +3680242 22 18188766146449134034 +4073 2 17895481422876915338 +4214541 1 18409167735718199553 +4340502 62 16805608036187585234 +474 4 18270398274914679659 +5104073 3 18261385685301773250 +5265222 85 18267879461437250046 +6138700 20 18197218044881810246 +6287921 2 17682120216032707940 +6328613 192 18409172134034294652 +70251023 43 17553187114425291502 + +> +515.45 +12.34 +3.23 +0.86 +2.68 +0.67 +0.22 +-6.91 +-0.01 +-1.49 +0.3 +-0.19 +0.45 +0.22 + +> +1182.192 + +> +267.3 + +> +2 +5 +10 + +$$$$ +10235 + -OEChem-09031415243D + + 28 30 0 1 0 0 0 0 0999 V2000 + -2.2854 -2.0866 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6076 -0.5140 -0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0334 0.1880 1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8336 -1.1482 -0.6112 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1718 1.2110 -0.6095 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8572 0.1294 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3745 -1.5789 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5749 -0.9239 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9492 1.4165 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2698 0.8347 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2118 1.7857 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9205 -0.9190 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5692 1.4393 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9304 0.1659 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3572 -1.9468 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2017 2.1496 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3422 -0.0173 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8899 0.4187 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0322 -2.0917 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2979 -2.3174 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5238 -1.8354 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6380 -0.7405 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9611 1.7789 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4644 2.1913 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6169 0.3488 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9755 2.8387 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2925 2.2409 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9500 -0.1100 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 +M END +> +10235 + +> +0.4 + +> +1 + +> +16 +1 -0.57 +10 -0.03 +11 -0.15 +12 0.62 +13 -0.15 +14 -0.14 +2 -0.47 +25 0.36 +26 0.15 +27 0.15 +28 0.15 +3 -0.9 +5 0.14 +7 0.3 +8 0.27 +9 0.27 + +> +1 + +> +6 +1 1 acceptor +1 3 cation +1 3 donor +6 2 10 11 12 13 14 rings +6 2 4 5 6 7 10 rings +6 3 4 5 6 8 9 rings + +> +14 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000027FB00000001 + +> +27.6782 + +> +31.993 + +> +11680611 10 18040990760861639618 +12251169 10 18409157797137529056 +12326174 3 15357699716827508644 +12382932 28 18340483460528986953 +12423570 1 8276538113139728996 +12524768 44 18411425016047272117 +12696612 119 18410289237594511160 +13538477 17 18040723566872760015 +15775835 57 18410018727537386544 +15852999 172 18120342437997834621 +16945 1 18338520720577818213 +17804303 29 18267584611431530994 +17990270 104 18410016562878975126 +20361792 2 16298657292363901402 +20511035 2 18343300331904351838 +20588541 1 18053386500540293198 +20653091 64 17822292426619822702 +21501502 16 18411700997465444453 +232386 152 18334295323367937022 +2334 1 18266745855805254935 +23388829 49 17765985486989556743 +23419403 2 17329090087764386493 +23552423 10 18042979837736890069 +23559900 14 18054799386721858766 +2748010 2 18340211889857494231 +5084963 1 18270972236615537205 +5337951 7 17916311545414688772 +53812653 166 18125721179982213153 +7364860 26 18412269466868929900 + +> +272.28 +4.11 +1.97 +1.05 +1.33 +0.23 +0.03 +0.16 +0.7 +0.55 +0.02 +-0.79 +-0.09 +0.2 + +> +589.542 + +> +142.3 + +> +2 +5 +10 + +$$$$ +10219 + -OEChem-09031415243D + + 75 79 0 1 0 0 0 0 0999 V2000 + 3.8868 -3.4617 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2789 -2.8525 -0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3354 -0.9109 -2.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0716 -1.7050 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7162 2.4946 -0.3848 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6933 0.5049 2.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0428 1.9220 0.3785 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3600 3.2534 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4263 1.2481 0.3652 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9792 0.8238 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8276 3.5868 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4475 1.4640 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1208 2.8831 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5349 4.4180 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4419 0.1392 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8586 0.1986 0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0012 1.8533 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6805 0.4447 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2584 -0.2856 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1845 5.6877 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2096 -1.1843 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2034 -0.5773 3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6175 -0.5715 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1316 -0.7316 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7171 -0.6758 2.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1530 -2.1874 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3530 -1.8829 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6802 -0.3754 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4148 -1.1921 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9551 -0.8466 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8242 -1.2483 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2926 -3.8226 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1844 -3.5488 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0571 -2.1237 -3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1188 -0.7382 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0047 2.0965 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2644 3.1311 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4947 1.4539 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7478 -0.0747 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9024 0.5529 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1223 4.4820 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9527 3.8101 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4644 1.2943 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1899 2.2447 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3100 3.8587 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3927 2.9697 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5843 4.1999 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4604 4.5895 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2001 -0.6375 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8658 1.9267 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0511 2.0795 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1888 1.3677 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7570 6.1242 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1217 5.5182 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9597 6.4426 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2934 -1.4517 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9586 -0.3753 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7147 -1.5239 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5618 -0.3332 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2007 0.1932 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0692 -1.5728 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0149 -0.0877 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0940 -1.5137 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0185 -4.8676 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3771 -3.7233 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7806 -3.2020 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9869 -4.2905 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2239 -4.0679 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3070 -2.8557 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5693 -2.9669 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4251 -2.0223 -4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9787 -2.3087 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0482 -1.2555 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9106 0.0068 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2443 -0.2472 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 52 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 47 1 0 0 0 0 + 14 48 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 19 1 0 0 0 0 + 16 49 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 28 2 0 0 0 0 + 20 53 1 0 0 0 0 + 20 54 1 0 0 0 0 + 20 55 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 56 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 57 1 0 0 0 0 + 22 58 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 59 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 2 0 0 0 0 + 25 60 1 0 0 0 0 + 25 61 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 30 1 0 0 0 0 + 28 62 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 64 1 0 0 0 0 + 32 65 1 0 0 0 0 + 32 66 1 0 0 0 0 + 33 67 1 0 0 0 0 + 33 68 1 0 0 0 0 + 33 69 1 0 0 0 0 + 34 70 1 0 0 0 0 + 34 71 1 0 0 0 0 + 34 72 1 0 0 0 0 + 35 73 1 0 0 0 0 + 35 74 1 0 0 0 0 + 35 75 1 0 0 0 0 +M END +> +10219 + +> +1 + +> +1 +4 +3 +2 + +> +34 +1 -0.36 +11 0.27 +13 0.27 +15 -0.14 +16 0.41 +17 0.14 +18 -0.14 +19 -0.14 +2 -0.36 +21 -0.15 +22 0.27 +23 -0.15 +24 -0.14 +25 0.14 +26 0.08 +27 0.08 +28 -0.15 +29 -0.15 +3 -0.36 +30 0.08 +31 0.08 +32 0.28 +33 0.28 +34 0.28 +35 0.28 +4 -0.36 +5 -0.81 +52 0.36 +56 0.15 +59 0.15 +6 -0.9 +62 0.15 +63 0.15 +9 0.41 + +> +9 + +> +13 +1 1 acceptor +1 2 acceptor +1 20 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +1 6 donor +6 15 18 21 23 26 27 rings +6 19 24 28 29 30 31 rings +6 5 7 8 9 10 11 rings +6 5 9 13 15 17 18 rings +6 6 16 19 22 24 25 rings + +> +35 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000027EB00000001 + +> +131.4143 + +> +66.045 + +> +10319926 262 14979688679912662675 +10622 236 18271803497486809147 +11135609 149 18266715000802853453 +11135926 11 18119548749912599956 +117089 54 18056211167968032166 +11991303 11 17755585936468367389 +12107183 9 18197794219356080177 +12166972 35 18059291071655749361 +12342043 65 17388845229430424721 +12633046 712 17898315985270207369 +13533116 47 18271246113679147976 +1361 2 18338794644864781370 +13690498 29 18193576471276516540 +13911987 19 17899719017968815412 +14340393 91 18337106757489174605 +15183329 4 18260829311075254313 +15320294 125 17203611514990435239 +15361156 5 18119551872226879500 +15721738 15 17604419700466455154 +16628084 112 17753893809958863329 +18393751 57 10735875063046947281 +19301676 85 17256528517695139791 +19304144 158 16374687649736805228 +19315092 285 17917990594550065160 +20775438 99 18052515944992735102 +20775530 9 18265623095888829768 +208703 8 18341895143639778430 +21033650 10 15719396113724895521 +21133410 171 17611702844335694722 +21458453 9 12607114197043556525 +21703447 108 18410285909665276944 +23559900 14 17387129982685931821 +23569914 152 17612559286816202455 +24771750 20 17176325123217716109 +25269216 80 14707792700370054979 +314194 84 18340491161410746584 +34797466 226 16950564445158669109 +3729539 64 18260263045370599043 +3882209 13 17318704904283257962 +397830 11 11671775022861429453 +4015057 19 18262801890659348097 +44880168 125 17624708855785243298 +46194498 28 17097222850673913133 +504843 32 17040917040958324644 +513202 73 18269282274274373884 +5309563 4 18409736119095400706 +59025328 239 18270948137570389981 +613672 6 18333728044171826032 +6201460 15 17630308964447353135 +70251023 43 18410854339606298312 + +> +686.84 +17.93 +5.54 +2.22 +12.49 +5.72 +-0.19 +-19 +7.48 +-8.09 +0.83 +3.61 +-2.06 +-1.25 + +> +1465.176 + +> +381.7 + +> +2 +5 +10 + +$$$$ +10154 + -OEChem-09031415243D + + 45 48 0 1 0 0 0 0 0999 V2000 + 0.5478 2.8277 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8576 4.0147 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4242 0.4095 0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4600 -2.2252 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8601 -2.3180 -0.2740 N 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5911 -1.6726 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6540 -0.1422 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3979 -2.1469 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9006 0.5138 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9916 -1.7314 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4485 0.6051 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1809 -0.2720 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8852 -1.4578 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8502 -0.1064 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5417 2.0086 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9530 1.9109 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8471 -3.7681 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7789 2.6537 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1016 -2.1544 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0650 0.4954 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2712 -0.2092 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2903 -1.5310 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9502 3.2016 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1573 1.0942 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3952 -1.9343 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5762 -1.9414 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2580 -3.2276 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8357 -1.8120 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9225 -2.2642 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9274 0.1824 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5694 -0.2207 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9179 2.4124 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6244 -4.0258 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1216 -4.2659 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8183 -4.2061 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1189 -3.1891 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1145 1.5005 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7932 4.2803 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0771 2.3227 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9107 3.7198 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2207 3.8842 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1759 -1.6563 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5655 1.9211 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4438 0.4091 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0656 1.5029 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 42 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 2 0 0 0 0 + 14 20 2 0 0 0 0 + 15 18 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 +M END +> +10154 + +> +0.6 + +> +1 +3 +4 +2 + +> +27 +1 -0.36 +10 0.27 +12 0.14 +13 -0.14 +15 0.08 +16 -0.15 +17 0.27 +18 0.08 +19 -0.15 +2 -0.53 +20 -0.15 +21 0.08 +22 0.08 +23 0.28 +24 0.28 +3 -0.36 +32 0.15 +36 0.15 +37 0.15 +38 0.45 +4 -0.53 +42 0.45 +5 -0.81 +6 0.41 +7 -0.14 +8 0.14 +9 -0.14 + +> +2.8 + +> +9 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 donor +1 5 cation +6 13 14 19 20 21 22 rings +6 5 6 7 9 10 12 rings +6 6 7 8 11 13 14 rings +6 7 9 11 15 16 18 rings + +> +24 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +104 + +> +000027AA00000001 + +> +95.306 + +> +45.758 + +> +10319926 262 18124854808719278562 +10411042 1 18123187076332259471 +10498660 4 18410013217516215588 +10616163 171 18412546530834813822 +10670039 82 18335995237797354532 +10906281 52 18342188743519629189 +10967382 1 17762900265925577907 +1100329 8 18337392772467467123 +11578080 2 17314203675139503388 +12035759 4 18119553130335909996 +12173636 292 18194680358996120421 +12403259 226 18343013359438060978 +12553582 1 18338811120765822615 +12633257 1 17981888532282682720 +12788726 201 18334289877096029882 +13140716 1 18196374934242767337 +138480 1 15745006669040779809 +14081887 123 18341599421881363944 +14223421 5 18341610387070091714 +14787075 74 18042404819104896882 +14790565 3 17328591029892848217 +15042514 8 18265333893675544698 +15196674 1 18412262796473209946 +15927050 60 16683450447431828884 +16087824 20 18411417303256731741 +16945 1 18410864260969877469 +17357779 13 18339905070468778093 +17492 89 18409166572041428306 +1813 80 17676490561636494214 +19591789 44 18051133592646189923 +20028762 73 16038318626790470638 +20510252 161 18271242708028512697 +20642791 178 18117848917245752549 +20905425 154 18052831526430844045 +21267235 1 18410864277812610770 +2334 1 17907299102389799781 +23402539 116 18269545062307484407 +23557571 272 18271815605437297822 +23558518 356 18261962847085640032 +23559900 14 17983010043092339566 +238 59 16097670676958945517 +2748010 2 18050859814519665197 +335352 9 17979355261623951030 +34934 24 18410005542246614395 +350125 39 18412826855361740882 +5104073 3 18341329990241137906 +81228 2 18335430019198795651 +9709674 26 18199468753631254166 +9925002 15 17339263937591505558 + +> +465.45 +7.85 +4.39 +0.76 +5.81 +1.67 +-0.09 +-2.83 +0.86 +-2.34 +-0.7 +0.18 +0.15 +-0.17 + +> +1028.165 + +> +250.3 + +> +2 +5 +10 + +$$$$ +10143 + -OEChem-09031415243D + + 48 51 0 1 0 0 0 0 0999 V2000 + 0.9248 2.4011 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3254 3.8097 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4482 1.1699 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6048 -0.3750 0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9297 -2.4058 -0.1971 N 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6002 -1.8631 0.1857 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5167 -0.3385 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4668 -2.4976 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6947 0.4338 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9918 -1.6734 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2453 0.2890 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0448 -0.2273 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8806 -1.9132 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9792 -0.5438 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2038 1.6924 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6132 1.8268 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0535 -3.8361 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3736 2.4523 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2499 -0.0413 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0239 -2.7263 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3825 -0.8605 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2707 -2.2002 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1537 2.6679 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2656 4.5679 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4068 0.1913 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4195 -2.0833 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6355 -2.3361 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4297 -3.5788 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8324 -1.7086 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9718 -2.1262 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7368 0.3330 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4382 -0.1957 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5217 2.4230 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8452 -4.0567 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3860 -4.4362 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0649 -4.1921 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9453 -3.7757 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1466 -2.8427 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3888 1.2781 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0648 1.7551 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1728 3.0505 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4614 3.4281 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1573 4.3901 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2273 5.6284 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3651 4.3158 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8889 1.0295 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6588 -0.5680 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3327 0.5618 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 16 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 18 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 22 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 25 48 1 0 0 0 0 +M END +> +10143 + +> +0.8 + +> +1 +2 + +> +27 +1 -0.36 +10 0.27 +12 0.14 +13 -0.14 +15 0.08 +16 -0.15 +17 0.27 +18 0.08 +19 0.08 +2 -0.36 +20 -0.15 +21 0.08 +22 -0.15 +23 0.28 +24 0.28 +25 0.28 +3 -0.53 +33 0.15 +37 0.15 +38 0.15 +39 0.45 +4 -0.36 +5 -0.81 +6 0.41 +7 -0.14 +8 0.14 +9 -0.14 + +> +3.8 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 acceptor +1 5 cation +6 13 14 19 20 21 22 rings +6 5 6 7 9 10 12 rings +6 6 7 8 11 13 14 rings +6 7 9 11 15 16 18 rings + +> +25 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000279F00000001 + +> +116.9741 + +> +45.767 + +> +10165383 225 17040656989098333364 +10319926 262 18124290759280551322 +10411042 1 18194681690225498407 +10616163 171 18411138013537536518 +10670039 82 18335434443922335892 +10906281 52 18340498768288152565 +10967382 1 17978228592939132535 +1100329 8 18337112375490617955 +11578080 2 17168963695263356268 +12035759 4 18118428304255125068 +12173636 292 18050846620010996973 +12293681 4 18187090597580632186 +12403260 363 17906718216262995519 +12553582 1 18410292561925760399 +12633257 1 17545315277216549216 +12788726 201 18334009471560985626 +13140716 1 18339082704247955097 +133893 2 16517124836775821908 +138480 1 15600891476638204193 +14081887 123 18340756062145332306 +14178342 30 18265040359015807298 +14223421 5 18341047419847299290 +14363568 33 17760385673921082168 +14787075 74 18041563666940026330 +14790565 3 17544482311070187597 +14955137 171 18194131938684933323 +15042514 8 18410011026803683491 +16087824 20 18410855426987209597 +16945 1 18411698746918334095 +17357779 13 18338498786311622303 +18336668 15 18041839648563505276 +19591789 44 18122629628262910884 +20510252 161 18198621030123631721 +20642791 178 18116725194818432549 +20905425 154 18341615863027066534 +21267235 1 18338242659968810642 +21796203 349 17758153588165665147 +2334 1 18122347049590355407 +23557571 272 18342465803117147870 +23558518 356 18118694222554126170 +23559900 14 18339633550767485777 +238 59 16242059669025763660 +23845131 108 17328878595581448305 +2748010 2 17977111154328599927 +283562 15 18196363724636899257 +3091708 16 9206180635989606345 +335352 9 18410009975143240719 +3380486 145 18410304622679159739 +34934 24 18408598141625022755 +350125 39 18339365265629819392 +5104073 3 18268144262939909570 +7364860 26 18050004699157418617 +81228 2 18189059711267866673 +9709674 26 18198340646116548070 + +> +486.03 +7.19 +5.03 +0.88 +5.69 +2.94 +-0.15 +-3.21 +0.86 +-3.61 +-0.02 +0.25 +0.49 +-0.23 + +> +1069.577 + +> +262.4 + +> +2 +5 +10 + +$$$$ +10140 + -OEChem-09031415243D + + 76 79 0 1 0 0 0 0 0999 V2000 + -0.5355 1.7195 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9114 -0.5866 -2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2073 2.9778 -1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4919 1.3980 -1.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5401 -1.0986 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5645 -0.1153 -0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2853 1.1096 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1884 -0.7199 0.8487 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9627 -0.9560 -0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4527 -1.2596 -0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1098 -0.0534 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6461 -0.2984 0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2350 -0.5335 0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7899 0.5038 1.5692 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3106 0.3462 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3644 -0.5904 -0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1119 -1.9881 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1841 -1.5852 -1.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3349 -1.6361 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6955 -1.7386 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3398 0.9201 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2295 -1.9351 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3882 -0.5694 1.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.5189 0.6680 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8670 -1.4974 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4483 2.1495 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1927 1.8188 -0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7615 -0.3721 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1898 0.5070 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9136 0.9895 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2973 1.1883 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6919 1.2693 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3723 -0.0317 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9012 -0.0306 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5326 -2.1541 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0269 0.8198 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2527 0.4283 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3642 0.6322 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4768 -0.3959 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6980 1.2991 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3883 -0.9239 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3548 -3.0093 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2543 -1.9337 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7973 -2.5252 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8944 -1.2746 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8450 -2.5335 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8855 -2.6814 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1790 -1.8317 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8395 1.1898 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3599 0.6323 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2938 -1.7196 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2482 -2.2161 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2354 -2.8286 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4293 -1.5458 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5633 1.0321 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1090 0.4267 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4807 -1.2870 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3968 -2.4199 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9366 -1.7121 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4565 2.5598 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9780 2.9474 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2333 1.5532 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9156 2.4476 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9406 -1.1649 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5355 -0.5127 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7245 0.2612 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1364 0.7070 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8431 1.4608 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5139 0.1682 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6572 3.6849 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7437 1.8137 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1972 1.1006 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0259 0.9731 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1623 1.6866 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8094 1.9551 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0059 -1.9320 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 63 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 66 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 70 1 0 0 0 0 + 4 31 2 0 0 0 0 + 5 33 1 0 0 0 0 + 5 76 1 0 0 0 0 + 6 33 2 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 73 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 29 1 0 0 0 0 + 23 54 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 25 57 1 0 0 0 0 + 25 58 1 0 0 0 0 + 25 59 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 60 1 0 0 0 0 + 26 61 1 0 0 0 0 + 27 62 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 64 1 0 0 0 0 + 28 65 1 0 0 0 0 + 29 67 1 0 0 0 0 + 29 68 1 0 0 0 0 + 29 69 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 71 1 0 0 0 0 + 30 72 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 74 1 0 0 0 0 + 32 75 1 0 0 0 0 +M END +> +10140 + +> +1 + +> +3 +9 +11 +7 +2 +4 +13 +15 +17 +5 +14 +12 +10 +8 +6 +16 +1 + +> +19 +1 -0.68 +14 0.28 +18 0.28 +2 -0.68 +27 0.28 +3 -0.68 +30 0.06 +31 0.57 +32 0.36 +33 0.66 +4 -0.57 +5 -0.65 +6 -0.57 +63 0.4 +66 0.4 +7 -0.73 +70 0.4 +73 0.37 +76 0.5 + +> +9.2 + +> +16 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 29 hydrophobe +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +3 5 6 33 anion +5 8 9 13 17 19 rings +6 10 11 12 16 18 20 rings +6 12 16 21 24 26 27 rings +6 8 9 10 11 14 15 rings + +> +33 + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000279C00000003 + +> +112.8595 + +> +81.379 + +> +10 15 13623524653934070308 +10577160 183 18059570248814744838 +10670039 82 17989487407429609969 +10674148 151 14620799293346877411 +11135926 11 17632303354069754471 +11273773 118 18412830183549717795 +12236239 1 18412263952304702970 +13690498 29 17487888124464580631 +13782708 43 12823297888147548796 +13914758 101 18411699885897031422 +14251752 14 18131913763062038210 +14251764 18 11097857393803382642 +14294032 229 18200316490271705440 +14849402 71 12324539653187646158 +14856354 85 18335419127652875887 +15183329 4 17847062186290331114 +15728490 51 9295285046047685116 +1577012 14 18186514398148299056 +17349148 13 9367059021677200027 +17780758 139 10665223744686679231 +18603816 31 12535339152130515261 +19958102 18 16988572285977391252 +20567600 247 12967131601051658572 +21267235 1 17203045309352082431 +21756936 100 18261109707535353075 +21792961 116 18060419127589085071 +22122407 14 17749681769506889956 +22393880 68 17346024667255734615 +23559900 14 16415191325688450138 +23569914 152 15263141489222012653 +23576562 1 18199455739653597949 +2838139 119 18260268589835683356 +392239 28 15502374539068135189 +4058900 60 18410858724567785139 +4093350 32 17531242817388592730 +4098825 35 18335979788335552262 +4173938 77 18042973253669083532 +437815 12 15195570112925022136 +5104073 3 13696411228242367121 +59755656 520 18040436629019954962 +6086070 43 17489294304697949802 +6201320 215 18189323586287263012 +6608658 132 18272091552528296753 +9953998 17 12035724293630563927 + +> +638.93 +21.44 +2.15 +1.99 +45.85 +0.15 +0.09 +7.41 +-8.59 +-2.65 +-0.63 +-1.79 +0.14 +0.15 + +> +1333.965 + +> +357.9 + +> +2 +5 +10 + +$$$$ +10133 + -OEChem-09031415243D + + 68 71 0 1 0 0 0 0 0999 V2000 + -2.2896 2.2896 1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8692 -0.9070 2.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4191 -1.2919 -0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4579 0.7449 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1029 1.0201 0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0947 -0.1011 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2183 0.9436 -0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8961 -0.4362 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2643 -0.5935 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2896 0.3140 0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.2036 0.6035 -0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4464 -1.4389 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9164 -1.6244 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1535 2.1264 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9434 2.2901 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3454 1.8516 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5316 1.9716 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9948 -1.9254 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4967 -0.1180 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6237 -0.3590 0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7745 0.5021 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0453 -0.6179 -2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5198 -1.9962 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4614 -0.8348 1.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7126 0.1934 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4804 -1.8802 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0756 -0.4801 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6501 -0.2459 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1462 0.9000 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9930 1.0044 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1194 -0.4416 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0232 0.1069 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0740 0.5656 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2986 -1.4951 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0447 -2.3056 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7533 -1.8001 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3593 -2.5434 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7105 3.0551 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5585 3.0980 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9811 2.6641 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0875 2.1695 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6046 2.3264 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4270 2.1311 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1972 2.7641 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3530 -2.7907 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8544 -2.0452 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6346 -0.2107 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0261 0.7920 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1509 -0.9633 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9353 -0.1330 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9969 0.6457 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4950 1.3119 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0058 -0.6484 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5099 0.2584 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4851 -1.5049 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0523 -2.9430 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6916 -2.0096 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3619 -0.9186 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8358 1.2717 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3955 0.0605 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4780 2.7008 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9475 -2.1739 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9867 -2.3012 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4427 -2.3956 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0762 -0.8293 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7825 -0.0361 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0434 -1.5476 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7917 -1.1487 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 61 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 65 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 68 1 0 0 0 0 + 4 28 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 26 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 56 1 0 0 0 0 + 23 57 1 0 0 0 0 + 24 58 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 59 1 0 0 0 0 + 25 60 1 0 0 0 0 + 26 62 1 0 0 0 0 + 26 63 1 0 0 0 0 + 26 64 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 66 1 0 0 0 0 + 27 67 1 0 0 0 0 +M END +> +10133 + +> +0.8 + +> +1 +5 +3 +4 +2 + +> +11 +1 -0.68 +14 0.28 +2 -0.68 +24 0.28 +27 0.06 +28 0.66 +3 -0.65 +4 -0.57 +61 0.4 +65 0.4 +68 0.5 + +> +6.2 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 26 hydrophobe +1 3 acceptor +1 4 acceptor +3 3 4 28 anion +5 5 6 10 15 16 rings +6 5 6 7 8 12 13 rings +6 7 8 9 11 14 17 rings +6 9 11 18 21 23 24 rings + +> +28 + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000279500000001 + +> +98.3711 + +> +61.077 + +> +10675989 125 16825575996399212613 +11089746 13 11095882653218022170 +11135609 12 18113905944363332721 +12166972 35 17676492774114792876 +12236239 1 17748825198893703508 +12422481 6 17917714608119298557 +12596602 18 17458340827941685736 +12633257 1 17489305330380158329 +12788726 201 18057880247892638216 +13009979 54 18041002847016188125 +13140716 1 18196369445095455147 +13224815 77 18336262440175454533 +13583140 156 18336815425662356797 +13782708 43 16733255781987481274 +13914758 101 13398638221106775274 +14341114 176 18341891917976569768 +14787075 74 18186517701025726176 +14856354 85 18336831982450540439 +14955137 171 18131071554298621256 +15183329 4 18411412909019904334 +15537594 2 18343297059424511446 +15685185 35 17244723492047349196 +16110190 28 18271806873199299985 +17349148 13 17749107794324115408 +17844677 252 17418086625249616992 +1813 80 17386005014728457414 +18608769 82 18334580182610487946 +18927931 339 18409443696257686631 +21033648 29 16773213142600101938 +21150785 3 15502378945862797010 +21267235 1 18410856576830240751 +21859007 373 13181923366664697712 +22182313 1 18059299746930421109 +23081809 10 14908170985123800248 +23402539 116 18200861946289631308 +23522609 53 18194710204692854544 +23559900 14 18129082559138727104 +23569914 152 11968107609434555034 +23569943 247 17773877494003226286 +2838139 119 12247682656075574267 +3004659 81 18335698301133426498 +335352 9 18411129230730414845 +34797466 226 18341904017574448724 +350125 39 18409730677045074744 +392239 28 18410016572075799035 +4015057 19 13695881332409705102 +5104073 3 18268419153905685826 +59755656 215 18272647914096090622 +999808 66 18260836998449795650 + +> +552.75 +15.16 +2.23 +1.55 +19.34 +0.58 +-0.21 +-4.97 +2.83 +-1.4 +0.16 +-1.46 +-0.27 +0.43 + +> +1158.271 + +> +310.5 + +> +2 +5 +10 + +$$$$ +9903 + -OEChem-09031415243D + + 67 70 0 1 0 0 0 0 0999 V2000 + -5.8540 1.1280 -2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3157 1.1496 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3737 -0.9134 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0016 0.0021 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0192 -1.0319 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3002 -1.1136 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9886 0.2895 0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3784 0.2822 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1972 -0.2172 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3421 1.3842 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2823 -0.8477 0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0240 1.4161 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8703 -2.2892 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2195 -2.1998 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2674 -1.7549 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5838 -2.2177 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1293 1.6398 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4071 -0.2769 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5260 0.3982 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7917 -0.5142 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1964 0.0394 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5985 1.9543 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4894 0.8410 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6174 0.0528 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3688 1.9111 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9747 0.6921 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5551 0.1960 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2402 -0.7177 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0827 -1.3919 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1861 0.5032 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9256 0.1901 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1952 1.6583 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9331 2.1806 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1758 -0.9428 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8662 1.3651 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4728 2.3949 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4829 -2.9543 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9127 -2.8610 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7550 -3.1852 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3454 -2.0560 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0141 -2.2057 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5284 -2.0304 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2218 -2.9641 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4604 -2.5633 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5169 2.4675 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0166 1.6211 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0535 0.5114 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5453 -0.3284 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9465 -1.2228 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8425 -0.0228 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9783 -0.5312 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4915 -1.2916 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6770 0.8747 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1691 -0.0568 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6343 -0.8702 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1548 2.8998 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7458 2.1167 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4148 0.8053 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7507 -1.0336 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2963 0.3858 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8278 2.3732 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8765 2.1458 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3261 2.4281 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4286 0.4068 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6836 0.4036 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9325 1.7834 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6920 0.8360 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 1 64 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 67 1 0 0 0 0 + 3 27 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 18 49 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 21 55 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 23 58 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 59 1 0 0 0 0 + 24 60 1 0 0 0 0 + 25 61 1 0 0 0 0 + 25 62 1 0 0 0 0 + 25 63 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 65 1 0 0 0 0 + 26 66 1 0 0 0 0 +M END +> +9903 + +> +0.8 + +> +1 +6 +3 +5 +4 +2 + +> +8 +1 -0.68 +2 -0.65 +23 0.28 +26 0.06 +27 0.66 +3 -0.57 +64 0.4 +67 0.5 + +> +6.2 + +> +10 +1 1 acceptor +1 1 donor +1 2 acceptor +1 25 hydrophobe +1 3 acceptor +3 2 3 27 anion +5 4 5 9 13 15 rings +6 4 5 6 7 10 12 rings +6 6 7 8 11 14 16 rings +6 8 11 17 20 22 23 rings + +> +27 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000026AF00000001 + +> +89.7969 + +> +50.933 + +> +10366900 7 17703788098333531331 +10498660 4 18411141337878984493 +10554248 39 18334575729362035070 +10675989 125 17257093662714829393 +10763959 59 17894912966564865796 +11089746 13 18333728031049585796 +11315181 36 18272937154204795928 +12236239 1 17967252018488636218 +12422481 6 17675926512598850076 +12788726 201 17058662755266908889 +13224815 77 17917996062106514851 +13583140 156 17530972401414358321 +13631057 29 17917426583961533687 +13782708 43 13614530623656039228 +13914758 101 17603860079481140372 +14856354 85 14923952257731011563 +15142383 8 17530958073962647420 +15183329 4 18335425664550421868 +15461852 350 17346595309722326500 +15788980 27 17676211294378474882 +17093844 174 18040995176304408104 +18608769 82 18411705426669035707 +18769570 83 17167860846599257661 +19489759 90 17603868927145496577 +200 152 17346598565397070635 +20511986 3 18335127696778299826 +21033648 29 16733835151959570997 +21150785 3 16200426983720761372 +21279426 13 18341342106576195910 +21709351 56 18336551606874259116 +21859007 373 18261093176665725492 +22393880 68 18339918311858226063 +23198884 109 16588024645354108641 +23402539 116 18260269667966919910 +23559900 14 18201152247382340185 +23569914 152 16550322099089869020 +2838139 119 17894908529589134597 +32027 91 17982748384815593774 +34934 24 18410016498591862595 +4015057 19 17274820310946064137 +4169191 19 18200317757608804136 +5104073 3 18269008521612471307 +59755656 215 18341337695844976646 +59755656 520 16515404092635889851 +6086070 43 18262503888195061292 +7226269 152 18334579040212146256 +9981440 41 18336275590833299459 +999808 66 10375870809437792573 + +> +538.04 +15.33 +2.12 +1.56 +17.77 +0.54 +-0.2 +-4.84 +2.66 +-1.23 +0.16 +-1.48 +-0.27 +0.62 + +> +1125.266 + +> +303.1 + +> +2 +5 +10 + +$$$$ +9878 + -OEChem-09031415243D + + 56 59 0 1 0 0 0 0 0999 V2000 + 0.8876 0.4320 1.2836 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4117 0.0954 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2900 1.9839 -1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5434 -0.0474 -0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7184 0.7061 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2918 0.1712 -0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3352 -0.9691 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0341 -0.8991 -0.4612 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7255 0.4552 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5493 -0.2447 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6288 1.5007 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2077 1.6765 -0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1874 -2.2241 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1842 0.5555 -0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6034 -1.7825 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9046 -2.1000 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3213 -2.0274 -0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6280 0.1714 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9600 -0.6994 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8189 0.4302 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2312 0.6237 -2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8520 1.8337 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0922 -3.2975 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0929 -0.6256 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9764 1.8974 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1646 1.7194 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6798 0.6644 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1389 -0.8859 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1031 -0.9635 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5503 1.5634 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2547 2.3398 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2102 2.5614 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8303 -3.0526 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1896 -2.5656 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3210 -2.1268 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8705 -2.2658 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4258 -3.0270 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9599 -2.1603 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2459 -2.0491 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7642 0.0468 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3033 -0.6462 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1278 1.1040 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9524 1.6100 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2491 0.4364 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5823 -0.1144 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3900 2.7790 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1103 -0.3595 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2150 1.1687 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1861 -3.4013 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5740 -4.1883 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0961 -3.2994 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6339 -1.5058 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4003 2.8473 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5516 1.5150 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3001 2.3827 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9423 2.2344 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 47 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 48 1 0 0 0 0 + 4 20 2 0 0 0 0 + 5 27 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 26 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 46 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 +M END +> +9878 + +> +0.6 + +> +1 +2 + +> +22 +1 -0.34 +10 0.34 +12 0.28 +14 0.28 +17 0.14 +19 -0.28 +2 -0.68 +20 0.45 +22 -0.29 +24 -0.14 +25 -0.14 +26 0.06 +27 0.54 +3 -0.68 +4 -0.57 +46 0.15 +47 0.4 +48 0.4 +5 -0.57 +52 0.15 +53 0.15 +9 0.34 + +> +2.4 + +> +10 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +5 6 7 10 13 15 rings +6 14 19 22 24 25 27 rings +6 6 7 8 9 11 12 rings +6 8 9 14 16 17 19 rings + +> +27 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000269600000001 + +> +98.5701 + +> +50.846 + +> +10863032 1 18411991273320878415 +10906281 52 18042139763972638516 +11132069 177 18335424586012528799 +11370993 70 18413389847368140427 +11578080 2 18198615536702860608 +11796584 16 15285357314522603496 +11961588 58 13542452194646978472 +12107183 9 17624989226933688627 +12236239 1 17560797715190424431 +12403814 3 17748825246064478061 +12422481 6 18335130965179411794 +12596602 18 17418372502161370507 +12633257 1 17458062711318222338 +12670546 56 17846223215456981889 +12788726 201 16845017805634102185 +12916754 54 10809347741434575375 +13140716 1 18264766747949999112 +13224815 77 18410579512785086094 +13533116 47 18270684160316563415 +13583140 156 17703506700877150587 +13675066 3 18113905969937970499 +13782708 43 16009328590618120889 +14178342 30 18338239391630268331 +14223421 5 18338232670386017974 +14341114 328 17703504463288905456 +14739800 52 17203036414094589562 +14790565 3 18048889790420851884 +15196674 1 18410858793139139867 +15375358 24 18410577301193322795 +15788980 27 17095238150797487873 +15840311 113 18056491548044157697 +16945 1 18411991255771549476 +17349148 13 18114180873683277028 +17980427 23 17969218013919605196 +1813 80 17095247999030780726 +19141452 34 18335420192609125119 +19784866 9 18343018908831258610 +20511986 3 18059278895265040619 +20715895 44 18262511482219571117 +20775438 99 10883689145398527705 +21033648 29 17749388105886850909 +21421861 104 18041835104683583906 +21452121 103 18412543176365109562 +21756936 100 17699278078601082184 +21859007 373 17533202077973126853 +22149856 69 18268172949722740283 +22182313 1 18042115462467332268 +23402539 116 18187918525472313970 +23557571 272 17676764279870977228 +23559900 14 18412269419756009022 +296302 2 16917069974985902980 +335352 9 18338520741926229846 +34797466 226 15625944299901258841 +34934 24 18343017800555784983 +350125 39 18338521842149753998 +3633792 109 18340759335654411509 +392239 28 17988082326015985832 +4340502 62 18202566202202906003 +474 4 18272369819242778608 +5104073 3 18338807727973833115 +59755656 215 18411704253768248678 +633830 44 18059859527725862220 +7064713 232 18340766035180803592 +7495541 125 13623538973434435725 +9709674 26 18411141298860652351 + +> +524.9 +10.34 +2.56 +1.39 +3.13 +1.35 +-0.31 +-2.1 +3.47 +-1.36 +-0.11 +-0.18 +-0.45 +0.32 + +> +1142.052 + +> +287.9 + +> +2 +5 +10 + +$$$$ +9782 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + 1.4455 0.1156 1.3147 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8941 0.0989 1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4081 2.1711 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1938 1.6051 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6514 0.6715 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3146 -0.0751 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7359 0.2978 -0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8677 -0.9558 0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5079 -0.8884 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2948 0.3483 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0409 -0.1252 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8103 -2.1012 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9789 1.5042 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1626 -1.6648 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4562 1.6595 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7615 0.4278 -0.6252 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2868 -2.1956 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0450 0.5449 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7042 -2.1331 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4292 -0.9294 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2444 0.7111 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3296 -2.1380 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8234 0.7153 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5333 1.5529 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5660 -1.0842 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5091 0.3904 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6646 1.4052 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2680 0.0712 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6765 -1.0439 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3824 -0.7869 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8824 -2.2279 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4782 -3.0546 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8819 1.3955 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5479 2.4244 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2497 -2.1676 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9316 2.4228 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7635 -3.0349 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3279 -2.4163 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8367 -0.1010 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3234 1.5850 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1790 0.3629 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6783 -2.0866 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2257 -3.0641 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4388 -1.5465 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1727 -3.1796 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2803 -2.1252 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1126 0.1127 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6300 1.7658 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8223 0.4968 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8437 1.0559 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1492 2.5644 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0028 2.9390 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0053 -2.0620 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5336 1.0454 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5550 -0.6347 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1690 2.2557 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6599 0.0414 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 50 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 52 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 26 1 0 0 0 0 + 5 57 1 0 0 0 0 + 6 28 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 25 2 0 0 0 0 + 21 26 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 27 2 0 0 0 0 + 24 51 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 56 1 0 0 0 0 +M END +> +9782 + +> +0.8 + +> +1 +2 + +> +24 +1 -0.34 +10 0.34 +11 0.34 +15 0.28 +16 0.28 +19 0.14 +2 -0.68 +20 -0.28 +21 0.45 +24 -0.29 +25 -0.14 +26 0.34 +27 -0.14 +28 0.54 +3 -0.68 +4 -0.57 +5 -0.68 +50 0.4 +51 0.15 +52 0.4 +53 0.15 +56 0.15 +57 0.4 +6 -0.57 + +> +3.4 + +> +12 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +5 7 8 11 12 14 rings +6 16 20 24 25 27 28 rings +6 7 8 9 10 13 15 rings +6 9 10 16 17 19 20 rings + +> +28 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000263600000001 + +> +103.351 + +> +61.002 + +> +10 15 18335140916260122528 +10863032 1 18272660038667441223 +10906281 52 18262534679121307942 +11132069 177 18410298007901859926 +12035758 1 18261684701162329641 +12236239 1 18040152945902013305 +12403814 3 17894630370437413237 +12422481 6 18337383860299525506 +12553582 1 18265071247803382556 +12596602 18 17203608190010845211 +12616971 3 17749112222562030791 +12633257 1 17822013141839322594 +13140716 1 18267585886762504920 +13224815 77 18272654562489167382 +13533116 47 17845941714531340055 +13583140 156 16988558039412867651 +13675066 3 18259708903898703136 +13782708 43 15719685350319031569 +14790565 3 17760093213199743948 +15142383 8 17095516266903993157 +15163728 17 14691470329885554099 +15196674 1 18341333370005898022 +15238133 3 16878230753448392069 +15375358 24 18411982446661743343 +15788980 27 17748824128882526220 +1601671 61 18412266151022100620 +16945 1 18271537407336011108 +17349148 13 18260548948289195270 +17980427 23 18263921197859969900 +1813 80 17385730187865216460 +19141452 34 18410293631493722087 +20511986 3 18201424870853264515 +20715895 44 18191863436065512149 +21033648 29 18261679156333449213 +21267235 1 18338248067342874038 +21421861 104 18114736019950673658 +21859007 373 17823967940675685869 +22149856 69 18199493033846055683 +22182313 1 18189613839253032292 +23402539 116 18334849533036452678 +23557571 272 17822008662220237660 +23559900 14 18059593394546172548 +296302 2 15985105223680670582 +3004659 81 18114191830218715468 +335352 9 18411704261656531022 +34797466 226 15841837771638415753 +34934 24 18344144795621252847 +350125 39 18270682103454444595 +3545911 37 18341899571238830998 +3633792 109 18128815253691330537 +3680242 22 18335423400633431554 +392239 28 17988926712381128378 +4340502 62 18059856160149339090 +5104073 3 18337112374915534195 +59755656 215 18341056212188796902 + +> +539.61 +12.04 +2.18 +1.37 +2.28 +0.69 +-0.21 +-1.26 +4.15 +0.22 +-0.42 +-0.54 +-0.32 +0.04 + +> +1173.797 + +> +294.5 + +> +2 +5 +10 + +$$$$ +9651 + -OEChem-09031415243D + + 42 45 0 1 0 0 0 0 0999 V2000 + -1.6725 0.0324 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2431 -1.9103 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2389 2.8183 0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4833 -0.2391 -0.1336 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3678 -1.1090 0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8400 -1.1236 1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4182 0.3718 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6207 -1.6815 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6812 -2.4007 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0596 -1.8334 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7865 0.9391 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9436 -1.5775 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4218 1.1578 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1379 -2.7293 -0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7203 0.5769 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0603 -2.5335 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0551 2.2862 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1629 2.5331 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0611 3.0899 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8691 0.4715 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2908 2.8610 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4986 -1.0039 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4477 -2.7462 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7548 -1.2097 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5630 -2.2881 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0844 -3.2361 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7800 -1.7588 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6984 -2.1497 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8590 -2.1063 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4801 -3.7701 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5207 0.0035 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3765 1.3933 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2039 -2.9892 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9126 3.1897 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2265 4.1572 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0156 0.7407 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 1.3917 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5555 -0.1363 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5430 -2.1943 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5481 1.8498 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9973 3.4751 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1694 3.3108 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 +M END +> +9651 + +> +0.6 + +> +1 +4 +2 +3 + +> +24 +1 -0.36 +10 -0.29 +11 0.08 +12 0.27 +13 -0.14 +14 0.42 +15 0.41 +16 -0.29 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.68 +20 0.27 +21 0.28 +27 0.15 +3 -0.36 +33 0.15 +34 0.15 +35 0.15 +39 0.4 +4 -0.81 +5 0.28 +6 0.28 +7 -0.14 + +> +2.4 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +5 1 5 6 7 11 rings +6 5 6 9 10 14 16 rings +6 7 11 13 17 18 19 rings +7 4 5 7 8 12 13 15 rings + +> +21 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000025B300000001 + +> +72.2539 + +> +46.079 + +> +104564 63 18338807804839774846 +10871710 139 18191323756455780332 +10967382 1 17903081031787568224 +11578080 2 17559667528721767305 +116883 192 18340771541101952423 +12011746 2 17757842121785701702 +12035758 1 17621047460621736746 +12553582 1 18120953942598923370 +12788726 201 18336265759752521336 +13004483 165 18268124600600752658 +13140716 1 18122074349105483761 +13965767 371 17841472285684675026 +14790565 3 16965793983011765937 +16752209 62 18411146852479914302 +16945 1 18262817253356361066 +17492 54 18262228903256761757 +19591789 44 17833552297255380183 +20511035 2 18045799891994289842 +21041028 32 18192152818002862667 +21197605 99 18265920024653893297 +21524375 3 17905327329927365610 +22112679 90 17984436396834571514 +22182313 1 18051719666850998523 +2334 1 17762071229678807241 +23388829 49 18194680591119221104 +23419403 2 17541612474273621180 +23557571 272 18343863329687943114 +23559900 14 18269284474468592036 +238 59 17036388706307640484 +2748010 2 17904509331888853265 +3060560 45 17689717458964545903 +34934 24 18335984246110516480 +352729 6 18194975036459426281 +6338986 31 18196369445079422926 +6438718 38 18131354107243012295 +81228 2 18408882949374386530 +84936 31 16261204395605740606 + +> +409.58 +4.69 +4.19 +1.17 +2.1 +1.74 +-0.03 +-0.01 +0.24 +-3.39 +-0.49 +0.04 +-0.46 +-0.53 + +> +899.375 + +> +218.5 + +> +2 +5 +10 + +$$$$ +9642 + -OEChem-09031415243D + + 67 71 0 1 0 0 0 0 0999 V2000 + 1.9057 -0.1729 -1.1881 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7282 2.4646 0.7845 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3267 1.0053 -1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4470 3.1669 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7983 -2.3686 1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3714 0.8420 1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2140 -1.3806 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6152 -0.9682 -2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8129 -3.5391 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0158 0.0726 0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0696 1.1466 0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4702 0.7025 0.9564 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2670 0.8603 0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8813 -0.5715 0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0509 2.2774 0.8213 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5409 2.4136 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6391 -1.1548 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7861 -1.6803 0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3557 -1.0345 0.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4834 1.8407 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1783 -0.3195 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9091 1.4092 1.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5690 0.2371 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6347 2.3777 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2751 0.1797 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 -1.5480 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7590 -2.1847 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8302 -1.1653 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0906 2.4796 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7117 2.9047 -2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3161 0.1921 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7932 -2.1750 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6538 -0.9841 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5787 -2.6209 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0681 -2.7044 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1427 1.3349 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4577 0.4671 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6174 2.5256 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3680 2.4376 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1119 3.3211 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6951 -0.9056 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3377 -1.9772 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9919 -2.4182 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2303 2.6962 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4362 2.2157 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6042 0.4917 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8408 -1.1829 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2340 -0.5861 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0208 1.2101 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1553 -2.5597 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6127 -1.6005 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0702 -0.9028 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1746 -3.1005 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2219 -3.2314 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4432 -1.8803 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3420 -1.3003 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2872 1.8499 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7673 2.1496 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3620 3.5145 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6649 2.8528 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8012 2.3101 -3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9242 3.9543 -2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9435 1.0679 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0300 -3.0379 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5416 -2.5496 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3428 -3.6972 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4134 -1.9581 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 54 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 28 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 33 2 0 0 0 0 + 9 34 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 31 2 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 32 2 0 0 0 0 + 27 53 1 0 0 0 0 + 28 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 30 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 31 33 1 0 0 0 0 + 31 63 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 64 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 65 1 0 0 0 0 + 35 66 1 0 0 0 0 + 35 67 1 0 0 0 0 +M END +> +9642 + +> +0.8 + +> +1 +9 +8 +6 +5 +2 +4 +10 +3 +7 + +> +29 +1 -0.34 +13 0.34 +14 0.34 +15 0.28 +18 0.28 +19 0.28 +2 -0.34 +22 0.48 +23 0.45 +24 0.56 +25 -0.28 +27 -0.29 +28 0.34 +3 -0.56 +31 -0.14 +32 -0.14 +33 0.54 +34 0.66 +35 0.06 +4 -0.56 +5 -0.68 +53 0.15 +54 0.4 +6 -0.57 +63 0.15 +64 0.15 +7 -0.43 +8 -0.57 +9 -0.57 + +> +5.6 + +> +13 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 8 acceptor +1 9 acceptor +3 24 29 30 hydrophobe +5 10 11 13 15 16 rings +5 3 4 13 15 24 rings +6 10 11 12 14 17 18 rings +6 12 14 19 20 22 25 rings +6 19 25 27 31 32 33 rings + +> +35 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000025AA00000001 + +> +116.0077 + +> +66.736 + +> +10366900 7 18040721385050473210 +11315621 246 18412268341360976735 +11477941 20 17894921719269969324 +11497681 19 18058448875186169703 +11578080 2 17535195444850630341 +12403259 415 18334861576183195272 +12422481 6 15698008422389554629 +12633046 712 17775562040200049841 +12788726 201 18260261962722478939 +131258 38 16123279939606010535 +13224815 77 18339640036521550224 +13690498 29 18409452462112072439 +13782708 43 18410296900090876666 +14347332 77 18410571756106129306 +14787075 74 18337107968284401890 +14955137 171 17203331112985577201 +15082195 135 17675922084287023164 +15361156 5 18262818314392904041 +17349148 13 17313108539951207562 +17492 89 18342736274145312570 +17980427 23 16298966259299764919 +18608769 82 18342737459745638226 +21033648 29 18260829268141847088 +21641784 216 17822005415435607989 +22122407 14 13334740123933100911 +221357 26 18341896303064299730 +22182313 1 18199446874803838120 +22393880 68 18335699391179166438 +23559900 14 18272086046754100200 +350125 39 18336557014185388921 +46194498 28 18272938254280776830 +469060 322 18113334237019262317 +497634 4 18130515166965083193 +6086070 43 18114736037367613692 +7237137 82 18334016055872314143 + +> +664.65 +13.63 +3.71 +1.83 +0.4 +0.08 +0.38 +-9.3 +5.52 +4.54 +1.07 +-0.58 +0.56 +1.31 + +> +1453.157 + +> +362.3 + +> +2 +5 +10 + +$$$$ +9458 + -OEChem-09031415243D + + 24 24 0 0 0 0 0 0 0999 V2000 + 4.0532 -0.6663 0.3404 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6031 0.7763 -1.2153 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3398 1.3172 0.8744 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5928 1.1202 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4783 -2.5770 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1608 -1.1448 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8219 1.6794 1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7440 -0.1809 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6030 0.2475 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8962 -1.0798 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7171 0.6969 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4509 -1.5083 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1307 -1.9576 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1552 0.2994 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2671 -1.5699 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1496 1.8083 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2243 2.7393 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9436 1.7319 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2374 -2.2075 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0641 -3.0004 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7988 3.4695 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6477 3.2739 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0196 2.1669 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4037 -2.9015 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 16 2 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 23 1 0 0 0 0 +M END +> +9458 + +> +0.6 + +> +1 +6 +10 +4 +9 +3 +2 +8 +5 +7 + +> +21 +1 -0.34 +10 0.09 +11 -0.15 +12 -0.15 +13 -0.15 +14 1.16 +15 0.63 +16 0.66 +17 0.06 +18 0.15 +19 0.15 +2 -0.34 +20 0.15 +24 0.5 +3 -0.34 +4 -0.23 +5 -0.65 +6 -0.57 +7 -0.57 +8 -0.14 +9 0.08 + +> +4 + +> +5 +1 5 acceptor +1 6 acceptor +1 7 acceptor +3 5 6 15 anion +6 8 9 10 11 12 13 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000024F200000001 + +> +42.603 + +> +25.429 + +> +10608611 8 18342451556515369952 +108231 29 17902795502551933203 +12491281 212 18336270059014752034 +12532896 13 18265900151201748103 +13140716 1 18264201409831640418 +13380535 21 18339371746936104582 +13380535 76 18268424638082971951 +13764800 53 18272935998768935553 +14614273 12 18260536801905560703 +14897335 6 18267298738212935597 +15775835 57 18265616485290796773 +16752209 62 18411971477368341751 +16945 1 18337955717535311174 +1741750 31 18271525278026808649 +18186145 218 18060425698841289288 +20510252 161 18341331214090246448 +20525323 117 18411133641002379407 +20671657 1 18052258388672577882 +21029758 11 18050278469311531615 +21296965 67 18123752216971826071 +21501502 16 18337104562507594262 +21524375 3 18125718989680819469 +22802520 49 17703243805981683764 +2334 1 18409448068249732518 +23402539 116 18270105945970348734 +23419403 2 15958874471150966734 +23558518 356 18260834846966286808 +23559900 14 18339353176014396764 +2748010 2 18338804416047651630 +3312278 4 18189051048514502879 +353137 74 18334284384139059503 +5104073 3 18336255783308403906 +6049 1 17846227691155834356 +68521 5 18339081596547319255 +7364860 26 17910109114618464790 +81228 2 18337401525320633355 +84936 182 17694773026457140377 + +> +304.55 +5.91 +2.69 +0.92 +3.72 +0.25 +-0.07 +-2.23 +0.09 +-2.76 +-0.4 +-0.09 +-0.2 +-0.24 + +> +647.169 + +> +170.1 + +> +2 +5 +10 + +$$$$ +9429 + -OEChem-09031415243D + + 60 63 0 0 0 0 0 0 0999 V2000 + -0.3508 -2.7550 -1.5997 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7533 1.5414 -0.1597 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0946 2.7573 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6649 1.6354 -1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9532 1.3298 -0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7925 1.7991 -0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0189 -0.4342 0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5912 0.8187 1.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9023 0.8873 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4654 2.5188 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6400 1.5947 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2802 0.6111 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8429 2.2420 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5935 1.9247 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3995 0.8384 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1049 1.5326 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2443 -0.4943 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9133 -1.5252 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5410 -1.5146 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8302 -2.6476 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2704 0.4342 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5199 0.3674 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8983 -1.5575 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7983 -1.5741 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7831 -0.6360 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7142 -3.7308 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7712 -2.6388 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6811 -3.7253 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2364 -0.4990 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9531 0.8996 2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5409 -0.0388 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9950 1.6378 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5301 3.3759 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8192 2.8101 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3028 0.7214 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6919 2.4269 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2137 -0.2448 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9658 0.3291 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2061 3.1664 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7486 1.4904 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3453 2.1270 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8202 2.8739 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3403 1.1451 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3299 0.8184 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8216 1.2462 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0704 0.7330 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5029 2.4349 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1225 1.2183 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9989 -0.7839 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0243 -2.3557 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7458 -0.7146 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6579 -4.5931 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5109 -2.6330 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3560 -4.5682 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0183 -0.6570 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7193 -0.5278 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5070 -1.3103 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6231 1.9208 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1018 0.2167 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6804 0.6319 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 22 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 21 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 26 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 53 1 0 0 0 0 + 28 54 1 0 0 0 0 + 29 55 1 0 0 0 0 + 29 56 1 0 0 0 0 + 29 57 1 0 0 0 0 + 30 58 1 0 0 0 0 + 30 59 1 0 0 0 0 + 30 60 1 0 0 0 0 +M END +> +9429 + +> +1 + +> +4 +20 +47 +2 +46 +56 +38 +49 +18 +37 +25 +11 +39 +9 +36 +32 +55 +7 +21 +14 +23 +42 +12 +30 +54 +45 +31 +52 +1 +5 +28 +27 +41 +22 +29 +10 +34 +17 +6 +50 +33 +13 +43 +3 +8 +16 +15 +53 +26 +51 +35 +48 +40 +24 +19 +44 + +> +36 +1 -0.2 +10 0.27 +11 0.27 +12 0.27 +13 0.27 +15 0.37 +16 0.27 +17 0.1 +18 0.1 +19 0.1 +2 1.45 +20 0.1 +21 -0.15 +22 -0.01 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 0.36 +3 -0.65 +30 0.36 +4 -0.65 +48 0.15 +49 0.15 +5 -0.81 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +6 -0.81 +7 -0.57 +8 -0.85 +9 0.27 + +> +7.6 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +1 7 cation +6 1 7 17 18 19 20 rings +6 17 19 21 22 24 25 rings +6 18 20 23 26 27 28 rings +6 5 6 9 10 12 13 rings + +> +30 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000024D500000004 + +> +80.7156 + +> +45.723 + +> +10369192 42 17459207320302995676 +10674148 151 18412826915934472528 +11578080 2 16880513352256213867 +11621639 179 12678087518541534011 +12035759 4 18271810086188187310 +12422481 6 17897700138362333856 +12644460 14 18337398149529313739 +12788726 201 17561086847777787633 +13782708 43 12469173780739899112 +140371 6 17333367896671729153 +14400156 188 17325764177314700771 +14790565 3 18413665816349530874 +14955137 171 18122909720186909754 +15183329 4 18131349717539009628 +15297060 5 18201712986313944594 +15664445 248 17983864380612027006 +17913733 40 18336560381576724211 +1813 80 17975406919532147410 +20511986 3 18059561517135494508 +21033650 10 15554450674409660963 +22393880 68 18201144563717158220 +25147074 1 18201425987898397735 +3411729 13 18333735684512281124 +38570 142 18272101499418637938 +38695281 34 18411417315218642998 +437795 51 18187663374566925714 +5104073 3 18189063006310000177 +5283173 99 18057882635931494284 +5385378 56 18409455751898492632 +7226269 152 18059859510403827984 +79837 15 18117278275106351906 + +> +593.42 +13.78 +4.02 +1.74 +0.93 +3.05 +0.32 +-11.48 +1.92 +-3.59 +0.34 +1.18 +0.49 +-1.66 + +> +1226.18 + +> +341.5 + +> +2 +5 +10 + +$$$$ +9415 + -OEChem-09031415243D + + 46 48 0 1 0 0 0 0 0999 V2000 + 0.6192 -0.8741 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1364 1.8645 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8373 -0.5996 1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0532 1.4319 1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6253 -2.3190 -1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2385 1.3913 -1.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8372 -0.2735 0.0816 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6856 0.2149 -0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7308 -0.9790 -0.8838 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5914 -2.1696 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4581 -1.5828 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2048 1.4660 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0703 0.7410 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9971 1.7641 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7572 -0.4219 0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5930 -1.3408 0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3912 1.1050 0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0672 2.2780 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5026 -1.5807 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3133 -0.8866 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2047 1.4564 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0583 -2.7229 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5506 2.0375 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0925 0.4662 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3749 -1.0636 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2148 -2.4953 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0100 -3.0223 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8698 -1.5000 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3374 -2.2019 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0495 1.2047 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0557 0.3251 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8928 2.6359 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1292 -0.8744 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2163 3.3373 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9946 2.1958 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5904 -1.9458 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2398 -0.3568 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6084 -0.7413 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5876 -3.2778 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1988 -3.3326 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7181 -2.6387 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4147 1.8895 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2566 3.0888 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8684 1.8961 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5305 -0.2684 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8747 2.3867 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 46 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 21 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 +M END +> +9415 + +> +0.6 + +> +6 +8 +10 +11 +7 +1 +9 +4 +13 +14 +3 +2 +5 +12 + +> +22 +1 -0.43 +11 0.27 +12 -0.28 +13 0.41 +14 -0.29 +15 0.28 +16 0.06 +17 0.34 +18 0.42 +19 0.66 +2 -0.43 +21 0.66 +3 -0.68 +32 0.15 +4 -0.68 +45 0.4 +46 0.4 +5 -0.57 +6 -0.57 +7 -0.81 +8 0.41 +9 0.28 + +> +1.8 + +> +9 +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 acceptor +1 7 cation +5 7 8 12 13 14 rings +5 7 8 9 10 11 rings + +> +23 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000024C700000006 + +> +64.4693 + +> +46.013 + +> +10366900 7 18129658750207082176 +10616163 171 18264495168340801844 +10759866 29 18041008328063746910 +10863032 1 18201153269816385405 +10967382 1 18410857685158708494 +1100329 8 15960050269813507570 +11132069 177 18337392638901422717 +11370993 70 18342732983962785857 +11640471 11 15913318079364577492 +11680986 33 18411704266246799542 +12011746 2 18411703162397993876 +12077114 3 18410571799166162794 +12382932 28 18413108368349715424 +12422481 6 18194150515388874691 +12553582 1 18335711575748710548 +12596599 1 17774448165752820663 +12633257 1 18333725810772858248 +12788726 201 12974421328800172503 +13140716 1 18267024951116967097 +13224815 77 18272367594180557286 +14223421 5 18409734005760624314 +15196674 1 18411135810103113204 +16945 1 18265060304437702285 +17349148 13 18337658823710228559 +17492 89 18343580733272075295 +18219364 16 18192438476203795169 +18981168 100 17916847123784061322 +20691752 17 17894910698557706633 +20905425 154 18051147065800277159 +22721475 48 18409453617268201844 +23184049 59 18413395344920978347 +2334 1 18411423894770722492 +23419403 2 16548572157730622549 +23559900 14 18337112251036793262 +238 59 17469854728987596733 +2748010 2 18339084791433230036 +4340502 62 18340491041869437905 +7097593 13 18114170913860366002 +8809292 202 18263648368425526566 +9709674 26 18412263951866969758 + +> +433.13 +6.87 +2.94 +1.3 +1.65 +0.39 +0.01 +-0.22 +-1.55 +-0.43 +-0.05 +-0.39 +0.05 +0.61 + +> +920.615 + +> +242 + +> +2 +5 +10 + +$$$$ +9363 + -OEChem-09031415243D + + 33 33 0 0 0 0 0 0 0999 V2000 + -1.8804 1.1534 -1.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0667 -1.0482 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8628 0.9461 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3759 -0.3048 0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7896 -0.4547 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9046 -1.0514 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5194 0.5062 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1221 0.6182 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6295 0.5887 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4243 -2.4353 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8179 -0.2759 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2776 1.6189 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1577 -0.1694 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6172 1.7254 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5573 0.8315 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2887 -2.2486 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9181 -0.3356 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1206 -1.4659 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0962 -0.5137 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7204 -1.1262 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5402 0.5002 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3171 1.6010 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6847 0.4726 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2343 -3.0217 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6063 -2.4105 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0729 -2.9723 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5136 -1.0508 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4468 2.3204 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9148 2.5095 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9520 1.6926 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3653 -2.8326 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6644 -2.0210 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0396 -2.8419 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 13 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 29 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 +M END +> +9363 + +> +0.6 + +> +1 +21 +24 +14 +22 +27 +11 +9 +25 +23 +7 +8 +28 +26 +2 +17 +15 +19 +3 +4 +20 +13 +12 +10 +18 +16 +5 +6 + +> +18 +1 -0.57 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.08 +16 0.28 +2 -0.36 +27 0.15 +28 0.15 +29 0.15 +3 -0.53 +30 0.45 +4 -0.66 +5 0.3 +6 0.3 +7 0.54 +8 0.09 + +> +5 + +> +4 +1 1 acceptor +1 2 acceptor +1 3 donor +6 8 11 12 13 14 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000249300000001 + +> +49.7007 + +> +20.297 + +> +11471102 22 18131071575535703864 +12186901 62 16733265634600123535 +12202030 40 18335425694156373610 +12500047 106 18337954605323254963 +12507560 14 18059857207942362143 +12507560 18 18270126703868615043 +13538477 17 15864073216867053491 +13544592 145 18335706009523556431 +13581323 91 17095510816543151409 +14115302 16 18187661201091395238 +15219456 202 18411692167028722676 +15375358 24 18339356465352716768 +16752209 62 16878205516621221021 +16945 1 18336839700353348428 +18186145 218 18408317766380953301 +19049666 15 18337946796951397912 +20201158 50 18411699928139946146 +20279233 1 18409450327360059378 +20645476 183 15357987780162868643 +20645477 70 18060138717225869182 +20832881 197 18268153050347765227 +21501502 16 17972881646402571205 +23048698 100 16630531747334814040 +23402539 116 18115289177272755485 +23526113 38 18123722340873568125 +23559900 14 18334299768991345958 +3286 77 18343301470550707071 +568465 68 18056762267762642296 +598444 67 18261395503402131127 +69090 78 18342171220032163871 +77492 1 16200147724794344013 +8809292 202 18408328778260628618 +9709674 26 18339081613363581211 + +> +306.68 +6.85 +2.08 +1.17 +2.54 +1.01 +-0.1 +0.72 +0.42 +-0.99 +0.49 +0.17 +-0.1 +1.13 + +> +624.61 + +> +179.7 + +> +2 +5 +10 + +$$$$ +9270 + -OEChem-09031415243D + + 60 63 0 1 0 0 0 0 0999 V2000 + 4.8319 -0.7521 -0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1233 0.3541 0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4882 0.1116 0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0056 -1.6195 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4212 -0.2577 -0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6807 0.9288 0.1660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2496 1.0972 -0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5527 -0.2046 -0.0545 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8375 -0.0911 0.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6510 -1.5478 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6580 2.0912 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1746 -1.4663 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0129 -0.0923 -0.5849 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0553 1.4446 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4524 2.3055 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5292 -0.1445 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6716 1.1890 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8721 2.4553 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8304 -1.3532 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3285 -1.1235 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9262 -0.5833 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9067 1.2159 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7915 0.0099 0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1248 -0.5644 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 -0.9841 2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0580 -1.3163 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0346 -0.6624 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1022 -0.4400 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5967 0.7410 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2689 1.2658 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6059 -0.3112 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6640 -1.7407 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1259 -2.4149 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5184 2.8466 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5350 2.5905 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0989 -1.5063 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3256 -2.3680 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9769 -0.0241 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6533 1.7547 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5715 1.8201 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1035 3.2250 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4780 2.1968 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0394 -1.0219 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5559 -0.0863 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0953 0.7367 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8321 2.7050 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3550 3.3023 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6143 -1.6633 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5369 -2.1850 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5731 -0.9003 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8433 -2.0615 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3176 2.1564 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7925 -0.3106 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0621 -1.3397 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9596 -0.9489 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8377 -2.3855 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0883 -1.1565 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6576 -0.4262 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6226 0.4992 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8272 -1.2576 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 27 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 25 3 0 0 0 0 + 22 23 1 0 0 0 0 + 22 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 26 57 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 +M END +> +9270 + +> +0.8 + +> +1 +6 +5 +4 +3 +2 + +> +18 +1 -0.43 +13 0.14 +17 -0.28 +18 0.14 +2 -0.43 +21 -0.2 +22 -0.29 +23 0.42 +24 0.66 +25 -0.18 +26 0.06 +27 0.66 +28 0.06 +3 -0.57 +4 -0.57 +52 0.15 +54 0.18 +9 0.48 + +> +6 + +> +7 +1 25 hydrophobe +1 3 acceptor +1 4 acceptor +5 5 6 9 11 14 rings +6 13 17 19 20 22 23 rings +6 5 6 7 8 10 12 rings +6 7 8 13 15 17 18 rings + +> +28 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000243600000001 + +> +76.8087 + +> +35.614 + +> +10 15 18342167896001666888 +106641 1 18342733044762007352 +11646440 116 17704355472034676473 +11719270 70 18413103953519201415 +11796584 16 15068626006741439081 +11963148 33 18408317800551989451 +12166972 35 18410578391967914008 +12236239 1 17822294540055066228 +12403259 415 17703216344150911736 +12516196 113 17775566451421333513 +12788726 201 18261955145935426905 +12838862 33 18340187645141596053 +13140716 1 18268707384274855162 +13533116 47 17458336408014221571 +13685833 64 18411421717206407521 +13862211 1 18413390960613645285 +14117953 113 18343019982842030415 +14251764 18 18202286922139268737 +14341114 176 18343585140292765396 +14849402 71 16845002533031539368 +15183329 4 18333448734386185169 +16087824 20 18338517414725177061 +17349148 13 18187081741283596864 +17492 89 18118960291652483978 +1813 80 17822016402067764413 +18681886 176 18410856560463008192 +20028762 73 18272651259559603511 +21033648 29 17274523336075862888 +21150785 3 15502376733406156246 +21267235 1 18412269427834071797 +21781051 124 18263102035353050631 +21792934 111 18343295977509633857 +22122407 14 14045464492062967835 +22224240 67 17275381018989912079 +22956985 138 17903354814921963662 +23522609 53 17972068922452861684 +23557571 272 18131356267232065540 +23559900 14 18343016714150774080 +23569917 315 18130794486170048607 +2838139 119 10879986935534593203 +3004659 81 18260267455911316173 +3009799 131 11963394045977759926 +335352 9 18412828009763568494 +3383291 50 18411704326994397563 +3411729 13 18126559257273169560 +350125 39 18413109463614056468 +3545911 37 18060701671516520375 +4073 2 17677617634317439147 +4325135 7 18202845452871847711 +4340502 62 15052017870375998317 +465052 167 18335421270424370418 +5104073 3 18129380388960004427 +59755656 215 18409452453279752470 + +> +552.75 +18.43 +1.98 +1.31 +17.07 +0.93 +-0.47 +-7.57 +-0.63 +0.24 +0 +-1.76 +-0.45 +0.2 + +> +1176.256 + +> +303.5 + +> +2 +5 +10 + +$$$$ +9064 + -OEChem-09031415243D + + 35 37 0 1 0 0 0 0 0999 V2000 + 0.4056 0.6852 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6774 -2.8272 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3934 -1.9411 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6486 2.7719 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1299 0.9790 2.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8277 0.7778 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0772 -1.6546 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3381 -0.5205 -0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5584 -1.9631 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3661 -0.7033 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7552 0.5287 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8080 -0.1719 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7578 -0.7555 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5213 1.6960 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3033 0.2482 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6566 -0.2741 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5224 0.4089 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9038 1.6348 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6545 0.5681 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0077 0.0457 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5067 0.4668 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0919 -1.3767 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1546 -0.8269 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7034 -2.5410 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8997 -2.5978 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0345 2.6508 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6415 0.3400 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3756 -3.5253 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2827 -0.6009 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6018 0.3689 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6605 -0.0374 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3492 -1.7810 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0583 3.5263 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3995 0.9880 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2610 0.6492 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 30 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 31 1 0 0 0 0 +M END +> +9064 + +> +0.6 + +> +1 +3 +7 +11 +10 +12 +5 +9 +4 +8 +6 +2 + +> +31 +1 -0.36 +10 -0.14 +11 0.08 +12 -0.14 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.08 +19 0.08 +2 -0.68 +20 -0.15 +21 0.08 +26 0.15 +27 0.15 +28 0.4 +29 0.15 +3 -0.53 +30 0.15 +31 0.15 +32 0.45 +33 0.45 +34 0.45 +35 0.45 +4 -0.53 +5 -0.53 +6 -0.53 +7 0.28 +8 0.42 +9 0.14 + +> +1.8 + +> +10 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 donor +1 4 donor +1 5 donor +1 6 donor +6 1 7 8 9 10 11 rings +6 10 11 13 14 17 18 rings +6 12 15 16 19 20 21 rings + +> +21 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +90 + +> +0000236800000001 + +> +60.472 + +> +50.782 + +> +10411042 1 17760925148175146330 +11045977 3 17894639140497199451 +11089746 13 17846497084711639328 +11471102 20 18408036299936141998 +12107183 9 17623295966083963299 +12236239 1 18060133220242528463 +12390115 104 17975988875491294188 +12403259 415 17822284656876369781 +12616971 3 18271517628895653087 +12633257 1 18335126614694116842 +12644460 14 18187359922669283906 +12916748 109 16702583826951283939 +13140716 1 18334010631766930354 +13583140 156 15864890149653696452 +13675066 3 17530684320514000500 +14386348 63 17240486871142656811 +14739800 52 17345454038233215472 +14848178 96 18197773521724232752 +15196674 1 18336825380948376758 +15342168 16 18335424611819405693 +15475509 35 16153975851889955040 +15475509 8 17842301198063280502 +16988056 13 14604802159119131113 +1813 80 17697325018815323630 +18186145 218 18410856560019688958 +200 152 18342167861325183167 +204376 136 18335702771070774943 +20612939 158 18411417302391581564 +20645477 70 18261947471150524398 +20739085 24 18189350004034553708 +21033648 144 18337942498037262388 +21033648 29 17604134978494052485 +21033650 10 16558211353043739736 +21065201 7 15574711348555429243 +22854114 59 18259704497409937461 +23184049 59 18333452036450930396 +23366157 5 17272027367366476415 +23402539 116 16845278433140367605 +23559900 14 18341889715228071818 +25147074 1 18266442373833286166 +335352 9 18409165524691029942 +34797466 226 14979671147571512329 +4340502 62 18335432249120531955 +474 4 18413671309475597867 +5104073 3 18189325939711992312 +5283173 99 11959467651638292403 +602551 16 15575007190213582808 +6034566 193 17608946613640460156 +633830 44 18272942595696290423 +77492 1 17988917839105392167 +8272917 22 18340768143693436406 +90127 26 17895189974300457725 +9971528 1 18130784513371075934 +9981440 41 17123640911054376280 +9999458 23 18040997319841508190 + +> +396.95 +10.9 +2.14 +1.12 +3.44 +0.43 +0.14 +-4.68 +0.8 +-2.76 +0.16 +1.66 +-0.16 +-0.85 + +> +876.144 + +> +212.2 + +> +2 +5 +10 + +$$$$ +9051 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + -5.5103 -0.1339 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1355 -0.3409 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2403 -0.1907 0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2843 0.9325 -0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0685 1.0921 0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7242 -0.2481 0.9648 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3441 -0.0264 -0.7638 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4664 -1.5089 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2199 2.1260 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2087 -1.4884 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9522 -0.4415 -0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5002 1.5001 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8159 0.0005 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8074 2.2322 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7907 0.8422 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8595 -1.5872 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6371 -0.7019 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5124 -0.7998 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0883 2.1094 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1947 -1.7157 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1301 0.8545 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9177 -0.3973 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8170 -2.1089 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9117 0.6892 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4346 1.3800 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1947 -0.1457 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0004 -0.4198 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1823 -1.7176 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0986 -2.3465 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8007 2.8727 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4348 2.6283 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5315 -1.5375 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3359 -2.4225 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3783 1.9147 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5995 1.7557 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0369 0.0833 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4358 0.8986 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4400 -0.8546 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3754 3.2299 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3549 -2.5569 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0628 -1.4136 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8711 -0.0351 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3692 -0.8933 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9819 -1.7560 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6433 3.0124 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0644 -2.0986 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8272 -2.4236 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6970 1.7797 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6602 -2.1399 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1212 -2.7820 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8379 -2.4414 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 2 0 0 0 0 + 2 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 39 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 +M END +> +9051 + +> +0.6 + +> +1 +2 + +> +16 +1 -0.57 +11 0.14 +14 -0.29 +15 -0.14 +17 0.45 +19 -0.15 +2 -0.57 +20 0.06 +21 -0.14 +22 0.49 +23 0.06 +39 0.15 +45 0.15 +48 0.15 +5 0.14 +7 0.06 + +> +2.4 + +> +6 +1 1 acceptor +1 2 acceptor +5 3 4 7 9 12 rings +6 11 15 16 20 21 22 rings +6 3 4 5 6 8 10 rings +6 5 6 11 14 15 19 rings + +> +23 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000235B00000001 + +> +74.7121 + +> +30.551 + +> +10366900 7 17821445767974459192 +10498660 4 17240748550515205493 +11089746 13 12107788531545353734 +12011746 2 18260546727442956836 +12166972 35 17968099733084253012 +12236239 1 17704357683816200376 +12403259 226 18411129251604136909 +12403259 415 18113890568264849253 +12403260 363 18335417972000380192 +12596599 1 17988379112851877223 +12670546 177 18411979178455654751 +13224815 77 17846501400646823662 +13288520 33 18272653437001871037 +13583140 156 15357705205553262888 +13862211 1 18410292485286125738 +13944108 23 16170286835926589517 +14115302 16 17822581593650975542 +14576447 43 18411695491765887278 +14790565 3 17474952021839369081 +15196674 1 18409165476533935148 +15788980 27 18408042896789565764 +16945 1 18336267954507495096 +17349148 13 17989489619195134338 +17492 89 18268427923849699518 +18681886 176 18413103975325723632 +19784866 170 10159701308583765064 +19784866 240 17988931075714446517 +19862831 5 18261391113713270592 +200 152 18202845443896907992 +20645477 70 18342177778262407252 +20871999 31 18336542733498140397 +21033648 29 17894618275625358957 +21267235 1 18411707573545781726 +21637258 2 16988552563862198663 +221357 26 18408879633860347261 +221490 88 18337112392090147483 +22393880 68 18261381218124497005 +23402539 116 18341330007310047996 +23522609 53 18196121960458945521 +23557571 272 18130510747021813585 +23559900 14 18264203776300688904 +2748010 2 17615413992062592105 +2871803 45 18261666052023991869 +3004659 81 18187364312305136596 +335352 9 18411697682642255349 +350125 39 18336265648569174745 +351380 180 18408321098769127406 +463206 1 18270677700538258879 +465052 167 18130510832989939663 +5104073 3 18411697655975848129 +7495541 125 17988638648581810658 +9709674 26 18335701701708054451 + +> +461.59 +10.64 +2.2 +1.11 +1.65 +0.45 +0.13 +-3.4 +-2.54 +-0.25 +-0.13 +-0.56 +-0.17 +-0.06 + +> +994.612 + +> +252.8 + +> +2 +5 +10 + +$$$$ +8969 + -OEChem-09031415243D + + 52 56 0 1 0 0 0 0 0999 V2000 + 4.9055 0.1092 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1971 -2.5941 0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4334 -2.3042 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2786 2.0708 0.0548 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1965 -1.1128 -0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0917 0.3638 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1486 1.8176 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6847 -0.2079 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3895 0.6976 -0.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2059 -0.4749 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0287 2.6646 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5268 2.4405 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5937 0.1446 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6387 1.5981 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7786 0.1836 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3866 2.9416 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8758 0.9705 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7463 2.4454 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2098 -1.8840 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0058 0.1156 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5523 -1.1853 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3732 0.3157 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4043 -2.2955 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2349 -0.7867 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7558 -2.0713 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3136 -3.9624 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2490 0.3740 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9890 1.8036 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5142 -0.3037 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5686 -1.2109 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2316 0.7390 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0096 -0.5286 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0813 3.6746 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1740 2.7597 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5624 3.4525 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7026 2.5401 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3720 -0.4240 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6048 2.0481 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5432 1.6286 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4162 2.9833 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2370 3.9672 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5603 2.9606 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8236 2.6935 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6088 -1.9048 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7916 0.4937 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7615 1.3114 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0332 -3.2963 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2902 -0.6373 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4431 -2.9132 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1330 -4.4145 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5467 -4.0240 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3900 -4.5038 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 45 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 44 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +8969 + +> +0.8 + +> +1 +3 +2 + +> +26 +1 -0.68 +10 0.06 +11 0.27 +13 0.28 +15 -0.33 +16 0.27 +17 -0.18 +18 0.18 +19 0.66 +2 -0.43 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.28 +3 -0.57 +4 -0.81 +44 0.27 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.03 +9 0.45 + +> +3.6 + +> +11 +1 1 acceptor +1 1 donor +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +5 5 15 17 20 21 rings +6 20 21 22 23 24 25 rings +6 4 6 7 8 9 11 rings +6 4 9 15 16 17 18 rings +6 6 7 10 12 13 14 rings + +> +26 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000230900000001 + +> +54.5347 + +> +56.036 + +> +10050765 1 18337953364452629448 +10616163 171 18413107260221493556 +10906281 52 18116165543410905064 +11578080 2 17459453469115901924 +11963148 33 18263637519259964266 +12107183 9 18053672369516435569 +12236239 1 17916872434300707769 +12293681 25 17968396614029631066 +12553582 1 18340475759504776238 +12596602 18 17274266170192041363 +12623949 98 18272099274625910630 +13140716 1 17908416210214101808 +13150687 139 17825972557418132772 +13402501 40 18337390542762301019 +13533116 47 18409449180688473291 +13544653 18 18333736827332388401 +13551218 46 18411419505978920547 +13911852 28 18411132511795408095 +14341114 176 18341618130922545617 +14617045 38 18410863186974832942 +14790565 3 17761215818228327956 +14840074 17 17988922327272266751 +14863182 85 18263364853576863884 +14866123 147 18051413964333212017 +15042514 8 18265896844119459305 +15196674 1 18338233769570714961 +15250474 111 18128524041502189975 +15320467 1 17833831955657448211 +15352361 1 18409729560590642795 +15475509 84 17917433060123506649 +15927050 60 17260188221111367820 +16992610 120 17976263758295423700 +16992752 21 17907021682681154550 +17492 89 18338513041297963026 +17844677 252 18412269402259427385 +17857418 61 18411697716659101919 +17909252 39 18342181021152853754 +1813 80 17603587434815116829 +1979834 28 17846779577036670358 +21033650 10 16154548649581075253 +21197605 99 18122909994991217171 +21267235 1 18411426132538536252 +21279426 13 18262510391508575829 +21421861 104 18335129891416573474 +21792934 111 18339632348909931073 +221490 88 18338796702818773922 +22950370 63 18409452474986138603 +23522609 53 18121251794086370028 +23559900 14 18339351959969115264 +239999 70 18130515214515698180 +3004659 81 18186518842891181045 +314194 84 18340484594774983627 +335352 9 18266176124605265517 +3421961 26 18411697677730187250 +345986 75 17917993841070327376 +350125 39 18412546513370406824 +4073 2 18189339133472191379 +46194498 28 17385724746004736493 +463206 1 18194681703363218199 +5104073 3 18271803463105998528 +59755656 215 18409168848156920822 +6823239 73 17916319259698231502 +9709674 26 18335141990001965842 + +> +507.5 +13.26 +3.8 +0.76 +8.06 +1.49 +-0.03 +7.46 +1.63 +-3.19 +0.02 +-0.31 +0.01 +0.11 + +> +1115.419 + +> +270.2 + +> +2 +5 +10 + +$$$$ +8955 + -OEChem-09031415243D + + 55 58 0 1 0 0 0 0 0999 V2000 + -5.5161 1.0975 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4375 0.2684 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2860 0.2529 0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4603 -0.9720 -0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0227 -0.9589 0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6941 0.3347 -0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1822 0.4182 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6099 1.5013 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6409 -0.1122 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.1470 1.6141 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3625 -2.1520 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7773 -1.6319 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7442 -2.1985 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8835 -0.9412 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4229 0.3937 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9467 1.4951 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2241 -2.0853 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2112 0.8310 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3897 -0.9766 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2442 1.0078 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8085 0.6555 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1156 0.2359 -0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1762 1.9225 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3871 -0.9562 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0382 -0.9812 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7554 0.2497 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6320 1.4690 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1465 2.4090 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6016 0.0501 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1449 1.8545 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3062 2.4747 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1246 -3.0407 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2791 -2.4268 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4600 -1.9009 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1646 -2.1113 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3921 -3.0750 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5409 -2.3946 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9628 1.3120 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4563 0.4468 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9675 -0.4421 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3170 1.8884 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1774 2.3656 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7802 -3.0161 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8351 1.8479 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2277 0.8209 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6124 0.1561 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7857 -1.8728 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6166 -1.0848 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7902 1.8815 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0082 0.3776 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0333 -0.0887 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3468 1.7092 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3858 2.6656 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1002 2.3275 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1255 0.5973 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 1 55 1 0 0 0 0 + 2 21 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 23 54 1 0 0 0 0 +M END +> +8955 + +> +0.6 + +> +1 +2 + +> +13 +1 -0.68 +13 0.14 +14 -0.28 +17 -0.29 +19 0.14 +2 -0.57 +21 0.45 +22 0.28 +23 0.06 +43 0.15 +55 0.4 +7 0.14 +9 0.06 + +> +3 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +5 3 4 9 11 12 rings +6 3 4 5 6 8 10 rings +6 5 6 7 13 14 17 rings +6 7 14 16 19 20 22 rings + +> +23 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000022FB00000001 + +> +77.1789 + +> +35.623 + +> +10366900 7 17346880061089170714 +10498660 4 18409168809671124204 +10906281 52 18338816574988965260 +11089746 13 17489580186754061656 +11112241 14 16628250363929060136 +11132069 177 18408886235240703966 +11578080 2 17129569404763267403 +11595378 159 17023452080102101140 +12011746 2 18272371970841896412 +12236239 1 17749104513322496672 +12403259 415 18189617151147603453 +12403814 3 17749103404814843821 +12592029 89 18187364277750538243 +12788726 201 17417258632326244249 +13140716 1 18265894846600788848 +13224815 77 18411699872263225114 +13533116 47 17846216601123222679 +14790565 3 18120661485670736740 +15081414 286 18412272713690028452 +15196674 1 18410576179959231095 +15238133 3 15719392776587606628 +15375358 24 18187365419815965698 +15536298 74 18342178838919051118 +15788980 27 17022620871060339932 +1601671 61 18409728482580381300 +16945 1 18266450087087985255 +17349148 13 18131348592494473903 +1813 80 16950287295060914894 +18186145 218 18342172229248946303 +200 152 17846494833884479743 +20645477 56 18334009506173943997 +20645477 70 18342177709358665158 +21033648 29 18270666611180640121 +21267235 1 18338244777814793134 +21421861 104 17968646117665656242 +23227448 37 18336265759546884199 +23402539 116 17775563143853325909 +23402655 69 18273214196522146878 +23557571 272 17845937462777669191 +23559900 14 18341894061555679406 +296302 2 18261110772739723423 +3004659 81 18334014956951750646 +335352 9 18410575076817131750 +34797466 226 17345766316441182492 +34934 24 18410290328595449102 +350125 39 18338803437269510723 +3545911 37 18412265042772780230 +3680242 22 18334010562915169274 +474 4 17241616190107465004 +5104073 3 18409168796464664419 +5283173 99 18042396941744908437 +542803 24 17917994966610370341 +59755656 215 18411421670980379542 +9709674 26 18409172138076073855 + +> +461.59 +11.21 +2.15 +1.08 +0.76 +0.67 +-0.31 +-3.32 +0.33 +0.42 +0.35 +-0.13 +-0.31 +-0.03 + +> +983.102 + +> +256 + +> +2 +5 +10 + +$$$$ +8646 + -OEChem-09031415243D + + 15 16 0 0 0 0 0 0 0999 V2000 + 0.1224 2.5828 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7293 -1.5444 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6672 -0.5113 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0136 0.7108 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7158 -1.4075 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6322 0.8242 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0393 -1.0126 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4964 -0.9898 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7492 0.4474 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3787 1.3875 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7673 -0.4873 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9757 -2.5250 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3191 -0.5716 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8561 -0.4115 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1940 -2.0148 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 +M END +> +8646 + +> +0.4 + +> +1 + +> +15 +1 -0.57 +10 0.78 +11 0.71 +12 0.4 +13 0.36 +14 0.4 +15 0.4 +2 -0.46 +3 -0.3 +4 -0.5 +5 -0.66 +6 -0.66 +7 -0.85 +8 0.5 +9 0.45 + +> +0 + +> +8 +1 1 acceptor +1 2 donor +1 4 acceptor +1 6 donor +1 7 donor +3 2 5 8 cation +5 2 3 4 8 9 rings +6 5 6 8 9 10 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +23 + +> +000021C600000001 + +> +38.2349 + +> +40.769 + +> +16945 1 18266740173421045414 +18185500 45 18410856563934808851 +193761 8 17762338415367882726 +21040471 1 17257934226162588549 +23552423 10 18048316935828980599 +241688 4 18410572868533944008 +2748010 2 18411415141748666500 +29004967 10 18409731785040804434 +5084963 1 18201158861805815147 + +> +190.62 +3.17 +1.99 +0.56 +0.45 +0.97 +0 +-1.21 +0.03 +0.06 +-0.01 +0.01 +0 +-0.01 + +> +417.592 + +> +100.9 + +> +2 +5 +10 + +$$$$ +8569 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + -4.4307 0.9777 -0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5441 -2.8071 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9498 -2.3600 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0564 -0.2717 -2.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6156 -0.5958 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9100 -0.2474 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7569 -1.1367 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7020 -1.4541 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7798 0.7788 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1735 0.4594 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9905 -0.9227 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5218 0.1559 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0681 1.3101 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4027 0.2005 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6262 1.0074 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5071 1.0517 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1189 1.4550 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5456 2.3991 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0472 1.4809 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8574 -1.5787 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1390 2.3920 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9353 -0.1072 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1128 1.3297 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8908 1.4003 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9788 2.1178 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4196 -3.2303 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6044 0.1120 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6138 2.6357 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0897 2.8110 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1522 2.8638 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 12 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 14 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 15 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 30 1 0 0 0 0 +M END +> +8569 + +> +0.6 + +> +1 +24 +30 +11 +27 +13 +32 +12 +14 +20 +9 +23 +31 +10 +17 +18 +6 +7 +29 +28 +26 +8 +25 +5 +19 +21 +4 +3 +22 +16 +15 +2 + +> +27 +1 -0.36 +10 0.08 +11 -0.15 +12 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.28 +19 0.15 +2 -0.53 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.45 +27 0.45 +3 -0.57 +4 -0.53 +5 0.09 +6 0.09 +7 0.4 +8 0.08 +9 -0.15 + +> +3 + +> +6 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 donor +6 5 8 9 10 11 13 rings +6 6 12 14 15 16 17 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +24 + +> +0000217900000001 + +> +68.5613 + +> +30.446 + +> +10465860 228 18187925041185699986 +10498660 4 18413389826093997777 +10646746 165 18411698820302218712 +11132069 177 18334856138427187009 +11471102 22 14707473837707884098 +11543360 7 16271915022298781229 +11640471 11 17459762599550262524 +11725454 13 17201606009649031866 +12173636 292 18410570657147980541 +12236239 1 17603579785821006616 +12403814 3 17385715911858310341 +12500047 106 18413387656924100870 +12788726 201 17390244945823598403 +13140716 1 17831021595725921187 +13764800 53 18409455812033290179 +13965767 371 17895464839438635284 +14123255 52 18409729543305466925 +14739800 52 17832133193803689888 +15375358 24 18130785676473841305 +15775835 57 18113899390116865600 +16945 1 18337392750697426243 +1741750 31 18411419501367344827 +1798214 55 18410293588380655153 +18186145 218 18059867146517478833 +18222031 100 8285902580944207953 +200 152 15123516903932671184 +20510252 161 18269280217138149939 +20645477 56 18341056293370870265 +20645477 70 16702034071052909614 +20715895 44 17461982290468791157 +23402539 116 18271237318187538252 +23557571 272 18200321051019726518 +23559900 14 18343308063605048876 +238 59 16630246930768098148 +2748010 2 18337119956050184791 +2838139 119 17981606289119937780 +3060560 45 16343698838015369476 +3472631 163 18336265733798764013 +350125 39 18120093875134109680 +4028521 119 18202846547846116289 +474 4 17603872203762548673 +495365 180 17560510720943452382 +5104073 3 18263366893939284369 +5939293 188 18340200912117238680 +7364860 26 18197777704805802130 +77492 1 17459180949404231490 +7808743 9 18336267954608072452 +8988823 20 14057300730704090069 + +> +346.95 +8.07 +2.23 +1.17 +2.55 +0.74 +-0.27 +-5.72 +0.09 +1.79 +0.15 +-1.49 +-0.12 +0.32 + +> +756.966 + +> +188.6 + +> +2 +5 +10 + +$$$$ +8424 + -OEChem-09031415243D + + 25 26 0 1 0 0 0 0 0999 V2000 + 2.9976 0.0063 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0091 0.0059 -0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5894 -1.1518 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5832 1.1527 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9705 -0.7717 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9665 0.7590 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9371 -1.2735 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9439 1.2681 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6830 -0.0065 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4430 0.0113 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0608 -2.0885 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0497 2.0953 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2829 -1.1854 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9761 -1.1352 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9703 1.1252 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2770 1.1612 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3163 -2.1319 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1721 -1.4898 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1792 1.4949 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3280 2.1188 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7866 -0.0079 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7107 -0.8633 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7060 0.8938 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0705 0.0082 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4379 -0.8139 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 +M END +> +8424 + +> +0.4 + +> +1 + +> +7 +1 -0.68 +10 0.27 +2 -0.81 +25 0.4 +3 0.27 +4 0.27 +9 0.28 + +> +1.2 + +> +4 +1 1 acceptor +1 1 donor +1 2 cation +8 2 3 4 5 6 7 8 9 rings + +> +10 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000020E800000001 + +> +20.1761 + +> +20.297 + +> +12138202 97 17240196647017221647 +12423570 1 11177152080185180979 +13024252 1 15068626014972287080 +137420 1 11436096530381456761 +14128692 85 17630869689791265007 +15557651 10 16226586538361608077 +16945 1 18338780278378498477 +20653091 64 15551326042403903751 +21040471 1 16298650725242867717 +21922407 69 17060622178922802490 +241688 4 17907008483090047514 +29004967 10 18409448098240325771 +369184 2 16660365896016980832 +5084963 1 17917710197441008556 +528886 8 18339062831545007277 +68250623 7 17910116811299637559 + +> +194.94 +2.74 +1.34 +1.22 +1.19 +0 +-0.31 +-0.01 +0.82 +0.06 +-0.06 +-0.72 +0 +0 + +> +401.467 + +> +114.5 + +> +2 +5 +10 + +$$$$ +8378 + -OEChem-09031415243D + + 88 91 0 1 0 0 0 0 0999 V2000 + 0.6873 -1.6258 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0909 -0.2523 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0292 -1.6365 -2.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2602 -0.4652 -1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1014 -4.4369 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4890 1.5281 0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4599 0.6107 0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3961 -3.0607 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0095 3.5089 -0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4798 4.2029 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3329 -1.3596 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0102 0.2805 -4.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7796 2.2473 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2881 -0.7104 1.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2338 -4.9543 2.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1577 1.9688 -2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6467 1.0334 -1.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5327 4.0299 2.6444 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9271 1.3555 2.7548 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9718 -2.2525 -0.0389 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9937 -1.1711 0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3782 -1.7641 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9186 -3.3850 0.9930 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3128 -3.9582 1.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2970 -2.8585 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1409 -2.2571 -1.0775 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8846 -0.7087 -1.3418 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5994 -2.0499 -0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1281 -0.8314 -2.6544 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6899 1.0603 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7984 2.0021 -1.5801 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4208 3.4350 -1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9780 -0.4126 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1240 3.8868 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1272 2.8187 1.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4706 -0.1762 -0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.2554 -0.0568 0.7147 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6920 0.5063 -3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5837 0.8999 1.7109 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0780 0.6107 1.8309 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8228 2.7518 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3517 1.6462 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2340 -2.6464 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6194 -0.6688 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7947 -2.1829 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4364 -3.0302 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6915 -4.4678 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2928 -3.2934 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9871 -2.4200 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0745 -3.3183 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4361 0.0965 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7714 -2.0623 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7161 -1.3701 -3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6400 0.9977 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1273 1.6406 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6602 4.1297 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8872 -1.3805 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3758 0.0019 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2204 -1.0983 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6719 4.8192 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9279 3.0661 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6099 -5.7093 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1503 -5.3760 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8463 -1.0246 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2833 0.2638 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5517 -4.8120 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0207 1.0220 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5561 1.1452 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0403 0.7980 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9325 -0.3813 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1477 -3.9095 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9750 2.4701 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9006 1.9701 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3865 1.0172 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1998 2.5411 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4554 2.6452 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7745 1.6735 3.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1413 0.9307 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6304 1.1424 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5802 3.2730 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8981 4.5680 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8558 -1.2844 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2850 1.1501 -4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7382 2.4042 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6955 3.9416 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2895 4.2801 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4726 2.0311 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7834 0.4407 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 66 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 33 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 71 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 80 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 81 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 82 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 83 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 84 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 58 1 0 0 0 0 + 14 59 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 62 1 0 0 0 0 + 15 63 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 74 1 0 0 0 0 + 16 75 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 78 1 0 0 0 0 + 17 79 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 85 1 0 0 0 0 + 18 86 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 87 1 0 0 0 0 + 19 88 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 50 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 38 1 0 0 0 0 + 29 53 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 54 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 55 1 0 0 0 0 + 32 34 1 0 0 0 0 + 32 56 1 0 0 0 0 + 33 36 1 0 0 0 0 + 33 57 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 60 1 0 0 0 0 + 35 41 1 0 0 0 0 + 35 61 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 64 1 0 0 0 0 + 37 39 1 0 0 0 0 + 37 65 1 0 0 0 0 + 38 67 1 0 0 0 0 + 38 68 1 0 0 0 0 + 39 40 1 0 0 0 0 + 39 69 1 0 0 0 0 + 40 42 1 0 0 0 0 + 40 70 1 0 0 0 0 + 41 72 1 0 0 0 0 + 41 73 1 0 0 0 0 + 42 76 1 0 0 0 0 + 42 77 1 0 0 0 0 +M END +> +8378 + +> +1.2 + +> +1 +17 +21 +12 +16 +6 +18 +29 +14 +22 +24 +7 +13 +11 +25 +19 +15 +20 +28 +5 +10 +30 +9 +23 +2 +3 +4 +27 +8 +26 + +> +60 +1 -0.56 +10 -0.68 +11 -0.68 +12 -0.68 +13 -0.68 +14 -0.99 +15 -0.99 +16 -0.99 +17 -0.99 +18 -0.99 +19 -0.99 +2 -0.56 +20 0.28 +21 0.28 +22 0.27 +23 0.28 +24 0.27 +26 0.56 +27 0.28 +28 0.28 +29 0.28 +3 -0.56 +30 0.56 +31 0.27 +32 0.28 +33 0.56 +34 0.28 +35 0.28 +36 0.27 +37 0.28 +38 0.28 +39 0.28 +4 -0.56 +40 0.28 +41 0.27 +42 0.27 +5 -0.68 +58 0.36 +59 0.36 +6 -0.56 +62 0.36 +63 0.36 +66 0.4 +7 -0.56 +71 0.4 +74 0.36 +75 0.36 +78 0.36 +79 0.36 +8 -0.68 +80 0.4 +81 0.4 +82 0.4 +83 0.4 +84 0.4 +85 0.36 +86 0.36 +87 0.36 +88 0.36 +9 -0.68 + +> +13.6 + +> +36 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 11 donor +1 12 acceptor +1 12 donor +1 13 acceptor +1 13 donor +1 14 cation +1 14 donor +1 15 cation +1 15 donor +1 16 cation +1 16 donor +1 17 cation +1 17 donor +1 18 cation +1 18 donor +1 19 cation +1 19 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +5 3 26 27 28 29 rings +6 20 21 22 23 24 25 rings +6 6 30 31 32 34 35 rings +6 7 33 36 37 39 40 rings + +> +42 + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000020BA00000001 + +> +101.3376 + +> +182.894 + +> +10165383 225 17969232286264488174 +10439779 11 17910962331384081985 +12156800 1 15958716085520399736 +12422481 6 17700125491883751723 +131258 38 18411980282320596670 +13636023 51 17095535006315810626 +14950920 106 18408604743385233387 +15001296 14 17774438421131857281 +150020 26 18188193317627787564 +15264996 154 18270415896649290823 +16112460 7 18341330085157887176 +19319366 153 18268713977203181368 +21133410 90 17343186703196506617 +21591340 35 18269269235291843880 +22122407 14 18342456994408236041 +23559900 14 16081659876819962423 +474144 1 18272938193518453049 +508180 173 17129882749025334248 +5895379 119 17203334420453260128 +6823239 73 15502672476359195719 +86090 222 16878516626487893603 + +> +758.15 +12.42 +5.91 +3.21 +17.14 +0.4 +-1.66 +-1.59 +5.66 +-9.99 +2.85 +0.98 +-0.85 +-3.48 + +> +1571.309 + +> +424.1 + +> +2 +5 +10 + +$$$$ +8362 + -OEChem-09031415243D + + 41 42 0 1 0 0 0 0 0999 V2000 + 0.0956 0.7757 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9498 -0.9338 -1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0190 -2.0754 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6459 0.8557 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6945 -0.4422 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7358 -1.5361 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1859 1.3388 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2308 0.2550 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3051 -0.9992 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2709 0.6274 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4691 1.9445 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7831 -2.7524 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0742 -0.0615 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3544 0.2201 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2606 -0.7995 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5956 1.5139 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4572 -0.5144 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7920 1.7988 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7227 0.7846 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7195 -0.8353 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4405 -0.2030 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0597 -1.8686 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8239 1.6998 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1266 2.2103 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4787 0.0114 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9092 -0.7734 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 -1.7929 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2587 1.5504 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7437 -0.1363 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3151 0.3063 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4574 2.8837 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5144 1.6372 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0705 2.1532 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1262 -3.5469 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4642 -2.4943 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7990 -3.1573 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8964 2.3263 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1915 -1.2946 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0006 2.8109 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6545 1.0069 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7744 -2.6371 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 15 1 0 0 0 0 + 3 41 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 +M END +> +8362 + +> +0.6 + +> +1 +149 +90 +161 +196 +119 +99 +141 +13 +238 +158 +91 +81 +144 +40 +59 +19 +120 +115 +84 +218 +77 +118 +109 +48 +105 +229 +46 +174 +27 +64 +56 +73 +76 +111 +178 +225 +117 +222 +167 +153 +83 +87 +203 +195 +23 +210 +133 +100 +18 +131 +151 +207 +138 +25 +45 +47 +8 +7 +53 +157 +155 +121 +181 +52 +193 +51 +57 +173 +78 +50 +44 +54 +171 +180 +11 +228 +26 +224 +143 +94 +199 +31 +125 +147 +20 +69 +10 +154 +215 +16 +134 +140 +37 +9 +160 +88 +80 +200 +232 +136 +22 +148 +63 +227 +223 +55 +234 +163 +188 +102 +86 +217 +126 +237 +166 +68 +230 +41 +36 +214 +61 +191 +98 +75 +70 +208 +164 +190 +112 +184 +142 +21 +89 +14 +209 +67 +29 +235 +172 +127 +168 +92 +176 +169 +137 +95 +212 +4 +202 +38 +114 +150 +96 +17 +162 +197 +79 +130 +219 +116 +132 +34 +33 +179 +233 +82 +72 +110 +32 +165 +226 +30 +71 +5 +170 +146 +145 +49 +231 +2 +183 +211 +65 +74 +159 +175 +129 +42 +220 +182 +58 +185 +156 +15 +194 +93 +139 +28 +198 +3 +66 +39 +113 +186 +106 +187 +6 +206 +213 +103 +12 +60 +123 +97 +62 +205 +192 +122 +35 +201 +24 +128 +177 +124 +189 +85 +216 +107 +236 +204 +43 +221 +152 +104 +101 +135 +108 + +> +16 +1 -0.43 +13 0.63 +14 0.09 +15 0.08 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +3 -0.53 +37 0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.45 +8 0.28 + +> +4.2 + +> +5 +1 2 acceptor +1 3 donor +3 4 10 11 hydrophobe +6 14 15 16 17 18 19 rings +6 4 5 6 7 8 9 rings + +> +19 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000020AA00000001 + +> +55.4281 + +> +25.372 + +> +10366900 7 18272365390894320832 +11045977 3 18410290315879014498 +11089746 13 17346307207584846936 +11132069 177 18040996237155873429 +11370993 144 18339927017340171081 +11370993 70 18409726266034690122 +11405975 8 18408322185627916704 +11552529 35 18267302208515206675 +11615757 297 16271926042694090017 +12251169 10 18411417315229114556 +12346177 29 17894907464574154175 +12403259 118 18270951470818303248 +12500047 106 18259981561413173487 +12507560 40 18341897419797767334 +12553582 1 15357694197699444666 +12633257 1 18261382330858520096 +12670546 177 8502652610313813904 +128620 24 13470684854135144653 +12892183 10 18265050413249358522 +12916754 54 10881404231444368701 +13083527 12 17832990825256226447 +13224815 77 16988850487740726168 +13533116 47 18339642222670543991 +13583140 156 18271239529557430594 +13675066 3 17821453451976880673 +14004511 7 18186805755681356841 +14178342 30 18186808010312697883 +14289901 80 18200871884923218242 +14341114 176 18409171004599989472 +14866123 147 16828412736466796810 +15375358 24 18342457032292580871 +1813 80 16153428333437600846 +200 152 17561073709883902021 +20279233 1 18410294717940931095 +20361792 2 15357694219021489070 +204376 136 17203327835962343078 +20600515 1 18335149673846684317 +20645477 56 18334016073390026889 +20645477 70 17917709063685823998 +20681677 76 18269832176127803105 +21065198 57 18410293618571715136 +21065199 12 18410857698048826898 +21864079 5 15697733583110877714 +22094290 60 10375872982875541873 +22854114 59 17989204841346401020 +23402539 116 18340477894668343157 +23503953 91 18113903770693539101 +23557571 272 18268167477111211775 +23559900 14 18335712611315558726 +26918003 58 18409441488591761912 +296302 2 17704354355496114165 +351380 180 18271801302790370741 +3545911 37 18410857663625947096 +4214541 1 18335138708699614657 +49207404 50 18341896346145646706 +5104073 3 18335977653694641304 +58807428 26 18041566832515345339 +5924683 9 18339640165587093579 +602551 16 17822291323003327042 +69090 78 18411695470185471495 +7615 1 17314523714785625159 +90127 26 17917719002150618444 +9709674 26 18411985753829220631 + +> +373.4 +10.31 +2.21 +1.22 +2.63 +0.86 +0.22 +-2.27 +-2.7 +-1.22 +-0.69 +-0.27 +0.16 +1.16 + +> +780.913 + +> +211.1 + +> +2 +5 +10 + +$$$$ +8249 + -OEChem-09031415243D + + 30 30 0 0 0 0 0 0 0999 V2000 + -0.9028 -1.0354 -0.4766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8847 0.0283 -0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7111 -1.8493 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6276 2.2338 -0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1929 1.5019 1.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3411 -1.9938 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0356 -0.6896 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0437 -2.0941 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8606 0.3902 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8369 -0.5938 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5029 1.5957 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4790 0.6118 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3119 1.7066 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1200 -0.9908 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8852 1.1784 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2623 -2.1147 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9625 -2.8295 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4627 -3.0780 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0491 -2.0164 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2349 0.3151 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9715 -1.4402 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3732 2.4481 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1085 0.6983 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8118 2.6453 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2104 -2.6229 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6808 -1.7272 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6369 3.1303 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1902 2.1441 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5950 0.8326 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2587 2.4279 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 14 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 21 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 24 1 0 0 0 0 +M END +> +8249 + +> +0.6 + +> +1 +53 +36 +7 +33 +5 +4 +49 +31 +41 +20 +37 +8 +34 +51 +47 +38 +6 +3 +12 +43 +19 +56 +46 +39 +22 +35 +2 +10 +15 +25 +29 +32 +30 +26 +44 +45 +54 +27 +28 +58 +57 +18 +48 +21 +42 +55 +40 +50 +17 +16 +11 +23 +9 +24 +14 +13 +52 + +> +26 +1 -0.7 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.71 +15 0.55 +2 -0.66 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.4 +26 0.4 +27 0.4 +28 0.4 +29 0.4 +3 -0.85 +30 0.4 +4 -0.85 +5 -0.85 +6 0.14 +7 -0.14 +8 0.25 +9 -0.15 + +> +4 + +> +6 +1 3 donor +1 4 donor +1 5 donor +4 1 2 3 14 cation +4 2 4 5 15 cation +6 7 9 10 11 12 13 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000203900000001 + +> +44.4816 + +> +30.547 + +> +11086676 242 17531519885369862076 +11127187 94 9943543906959098843 +11615756 256 18341060656767661545 +11615756 56 17987793145762697480 +11715629 250 18201725092987682590 +12162725 195 18408317813077129718 +12382932 28 18408602560892831484 +13618510 140 18412266142263348052 +13693222 7 18341626883838918051 +13764800 53 18340498832385711875 +15775835 57 18334014999268459740 +1798214 55 18342459222742031361 +18186145 218 17632028527981895214 +18522851 12 9583246101072480542 +18981168 100 18198366020566671667 +192875 21 18263906878027496101 +20233049 118 18201150044749646776 +20304884 271 18411141299097678263 +20510252 161 18268154338642989411 +20539926 19 18409736191983400076 +20767249 462 18410851049223317564 +20871999 31 10303819795363341979 +21524375 3 18341610451373684638 +21713013 43 11384117457259437737 +22749437 52 18411978023019943489 +230 275 18272092712247911806 +23419403 2 16473699337358584130 +23557571 272 17560516313001570863 +305870 269 18409726249155462098 +6049 1 18198087848509878751 +8050 44 18341330015863059301 +81228 2 17051891215007029462 +94968 8 9583220769408330428 + +> +283.79 +6.76 +2.5 +1.08 +1.87 +0.03 +0.08 +-3.58 +1.01 +0.98 +-0.05 +-0.42 +-0.14 +0.15 + +> +579.449 + +> +158.8 + +> +2 +5 +10 + +$$$$ +8226 + -OEChem-09031415243D + + 50 53 0 1 0 0 0 0 0999 V2000 + -2.4860 0.4702 -1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0892 -0.2907 1.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2253 -2.4600 -0.0025 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6035 0.1905 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5821 0.2779 0.5782 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3419 -1.5309 -0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0214 -0.0448 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6667 -2.0468 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3726 -0.6147 0.3447 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0672 -1.9016 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7412 -1.0220 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1389 0.9249 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4030 0.3365 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2200 0.3415 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 1.0868 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4039 -3.7830 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5260 0.0946 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1126 -1.0917 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0928 2.3160 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5386 2.4740 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2742 3.0711 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8047 0.9553 0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4960 0.2479 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7341 1.0274 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7531 0.9716 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4988 -1.5466 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0142 -2.9637 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4827 -2.2785 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5987 -0.8666 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8752 -2.6158 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0753 -1.7344 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4255 1.3667 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4487 -4.4317 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2815 -4.2954 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5010 -3.7270 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7877 -1.9259 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1435 2.8331 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5834 0.4368 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4463 3.0665 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4699 -0.0111 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2103 4.1503 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5271 1.9722 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8260 0.1868 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7442 -0.7892 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2359 1.5142 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6485 1.5901 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5517 2.0293 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5608 0.8974 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1188 0.5205 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2727 -0.7657 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 2 0 0 0 0 + 2 24 1 0 0 0 0 + 2 50 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 38 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 40 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 18 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 20 2 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 +M END +> +8226 + +> +0.8 + +> +5 +19 +24 +7 +30 +9 +25 +8 +18 +15 +32 +13 +14 +3 +20 +17 +1 +27 +11 +10 +28 +6 +22 +23 +21 +12 +26 +29 +16 +2 +4 +31 + +> +30 +1 -0.57 +10 0.27 +11 -0.18 +12 0.03 +14 -0.29 +15 -0.15 +16 0.27 +17 0.57 +18 -0.3 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +22 0.3 +24 0.28 +3 -0.81 +32 0.15 +36 0.15 +37 0.15 +38 0.27 +39 0.15 +4 0.03 +40 0.37 +41 0.15 +5 -0.73 +50 0.4 +6 0.41 +7 -0.17 +8 0.18 +9 0.2 + +> +5.8 + +> +12 +1 1 acceptor +1 2 acceptor +1 2 donor +1 25 hydrophobe +1 3 cation +1 4 cation +1 4 donor +1 5 donor +5 4 11 13 15 18 rings +6 12 13 15 19 20 21 rings +6 3 6 7 9 10 14 rings +6 6 7 8 11 12 13 rings + +> +25 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000202200000005 + +> +56.4471 + +> +61.143 + +> +10090160 65 18341894061207337931 +10411042 1 17834109745947604334 +10693767 8 17916023461016801126 +10763959 59 17967809444713851485 +1100329 8 18411415142376647962 +11045977 3 17894917321502850427 +11796584 16 13110960912025440869 +12236239 1 17632293454132804305 +12730499 353 18333736814152191555 +12788726 201 17632031796278448096 +12838862 33 18339062862216855456 +13140716 1 18265046007092856866 +13402501 40 18114455678513039109 +13540713 5 18119513587352580938 +13583140 156 17241025657156585163 +13631057 29 17987507273710504543 +13785724 45 17836089966088386378 +13878862 14 18262496170175981596 +14251764 75 18194130843658826236 +14464042 87 17917998247791649672 +14790565 3 18341333374548460311 +15081414 286 18269278976098147534 +15183329 4 18343301465812998349 +15196674 1 18338515352222229862 +15475509 35 16588298346498173490 +15475509 8 17986131642618304532 +16728300 4 17245518120799408546 +20028762 73 18202278070264530230 +20157964 124 18410289195056113133 +20612939 158 18411978057511375397 +21033648 144 18261945349325696437 +21033648 29 17313370232672862045 +21033650 10 16414384236977762872 +21054139 6 18130493211356497695 +21197605 99 18264782128292060539 +21236236 1 18340205314769622079 +21267235 1 18337115558425413578 +21307412 95 17844274911835680894 +21623969 137 18336838537023886059 +21792961 116 17896315823580302710 +23558518 356 17828763177415014266 +23559900 14 18201719583615520202 +23569917 315 18272652350444958263 +23845131 108 18187361056203942939 +3178227 256 18335146362727079322 +335352 9 18411135836579844590 +34797466 226 14692277491557995867 +350125 39 18267585891231766259 +38695281 34 18343298141788022727 +474 4 18413387626980772507 +5104073 3 18263638627645376426 +59755656 215 18188207606872983903 +7832392 63 18267017435810344190 +8272917 22 18342743974863061614 +9999458 23 18186801383679040710 + +> +487.81 +14.46 +3.05 +1.05 +19.13 +1.19 +0.1 +-6.94 +1.06 +-3.47 +-0.5 +2.07 +-0.1 +-0.2 + +> +1059.818 + +> +266.7 + +> +2 +5 +10 + +$$$$ +7741 + -OEChem-09031415243D + + 17 17 0 0 0 0 0 0 0999 V2000 + 0.9785 1.0204 -0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5216 0.0561 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2529 0.7724 0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1987 -0.0463 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2499 -0.1046 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1191 0.0236 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0610 -1.1602 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2972 -0.5613 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3695 0.8219 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4396 -0.9352 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8975 0.9169 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9559 -0.8421 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8135 -2.2110 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6891 1.9848 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2286 -1.0412 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7360 -0.7697 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6828 0.8554 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 15 1 0 0 0 0 +M END +> +7741 + +> +0.4 + +> +1 +11 +10 +4 +12 +3 +5 +8 +6 +9 +2 +7 + +> +13 +1 0.3 +13 0.15 +14 0.27 +15 0.15 +16 0.36 +17 0.36 +2 -0.99 +3 -0.71 +4 0.18 +5 -0.33 +6 0.27 +7 -0.15 +8 0.14 + +> +2 + +> +5 +1 1 donor +1 2 cation +1 2 donor +1 3 acceptor +5 1 3 5 7 8 rings + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00001E3D00000001 + +> +-0.632 + +> +25.371 + +> +11062470 55 14634870859700304431 +14325111 11 18413108377034329103 +14390081 3 13902190361651651819 +20871998 22 17912086040931241990 +21040471 1 18267864067868317718 +29004967 10 18187364307313863088 +5460574 1 9079115557498278775 + +> +149.69 +4.21 +0.98 +0.72 +3.08 +0.03 +-0.03 +-0.09 +0.69 +-0.54 +0 +0.13 +0.02 +-0.01 + +> +299.056 + +> +88.8 + +> +2 +5 +10 + +$$$$ +7638 + -OEChem-09031415243D + + 27 28 0 0 0 0 0 0 0999 V2000 + 0.0283 -0.4458 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4979 0.2353 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2078 0.3639 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7635 0.7332 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3880 -0.2768 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9004 0.1018 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8659 0.2800 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9222 1.0052 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2199 -1.3886 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2510 -0.2439 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2164 -0.0658 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9090 -0.3277 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3064 1.1777 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6041 -1.2159 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1472 0.0674 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5546 1.4013 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5700 1.2723 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3988 0.1611 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3374 0.4790 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3329 1.9130 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8009 -2.3894 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7901 -0.4485 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7289 -0.1319 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7183 2.1821 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2541 -2.0848 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9605 -0.5972 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6974 1.1860 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 +M END +> +7638 + +> +0.6 + +> +1 +12 +8 +9 +7 +11 +5 +14 +6 +2 +4 +10 +3 +13 + +> +25 +1 -0.36 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 0.08 +18 0.15 +19 0.15 +2 -0.53 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.45 +3 -0.14 +4 0.42 +5 0.08 +6 -0.15 +7 -0.15 +8 -0.15 +9 -0.15 + +> +3 + +> +4 +1 1 acceptor +1 2 donor +6 3 6 7 10 11 12 rings +6 5 8 9 13 14 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00001DD600000001 + +> +46.3268 + +> +20.297 + +> +10912923 1 17703789223435601546 +11287383 113 17312826004376180532 +11401426 45 12829207784468453582 +11471102 20 18408603665226628844 +11615757 297 18272369776008268897 +12107183 9 17053603811456071339 +12236239 1 17775286062227199809 +13167823 11 17775284954210222103 +13675066 3 12751231519364613671 +14123238 8 18201720656470854546 +14251718 22 15864076489647976588 +14252887 29 18341899550328470950 +14386348 63 17676490544662327099 +15375358 24 17603304851599459475 +17834072 33 17846495967165164556 +19050596 39 17846780706585987171 +19489759 90 15647049369803762853 +1986462 14 16225766307319766687 +200 152 18412539908084855689 +20279233 1 17530687597568876715 +20645477 56 15864343615756149773 +20645477 70 18189046521539949058 +21065201 7 16081082667121028313 +22485316 2 18186801370519832219 +22646028 1 18060134332180174071 +22854114 59 18334859419776718592 +23402539 116 17346596365593366165 +23402655 69 18340482283570843220 +23536379 177 16056604244706051950 +23557571 272 16805316669827410277 +23559900 14 16660919994016567858 +26918003 58 18259988180031584457 +300161 21 17847055563007564601 +474 4 17914321627211730200 +5104073 3 18263358101635171424 +542803 24 17203611492766569960 +573450 72 17132112412281611291 +602551 16 15410600527963651878 +69090 78 18261111893689634923 + +> +296.95 +11.36 +1.09 +1.01 +0.97 +0.1 +-0.01 +0.64 +-0.16 +1.04 +0 +-1.42 +0 +-0.15 + +> +636.216 + +> +164.7 + +> +2 +5 +10 + +$$$$ +7534 + -OEChem-09031415243D + + 46 47 0 1 0 0 0 0 0999 V2000 + -0.2883 1.3818 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8586 2.6509 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4816 2.1556 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1680 -0.8165 -0.0539 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3466 -0.2875 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9536 0.1519 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2662 0.1149 1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0291 1.1350 0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8756 0.5356 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0178 0.8885 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0692 -1.4062 -2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0234 -0.4874 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4931 -1.2937 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1628 1.9171 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5816 1.4959 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7886 0.0064 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1933 -0.5243 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5708 -0.8051 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3850 -1.9011 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7624 -2.1819 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1694 -2.7300 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3862 -0.7326 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3727 0.5661 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8101 1.0190 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4715 2.0879 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9664 1.2673 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3507 -0.3246 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2584 1.7251 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9460 0.5793 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3564 1.2781 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9597 -1.6752 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6913 -2.3133 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3131 -1.0875 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9570 0.1714 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6095 -1.4612 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0893 -0.6122 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1729 -0.4704 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4456 -1.9667 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9552 -1.8982 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8243 1.8363 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4242 3.1090 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3530 0.0969 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2535 -0.3885 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6982 -2.3285 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5939 -2.8273 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3173 -3.8021 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 15 1 0 0 0 0 + 3 41 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 +M END +> +7534 + +> +0.8 + +> +7 +332 +219 +204 +314 +285 +364 +58 +193 +5 +278 +287 +342 +274 +40 +269 +205 +336 +293 +181 +248 +259 +169 +235 +67 +70 +144 +294 +292 +372 +103 +69 +157 +125 +166 +244 +62 +15 +250 +115 +208 +2 +92 +352 +349 +264 +39 +213 +354 +118 +48 +275 +155 +277 +176 +252 +255 +51 +33 +56 +19 +298 +123 +137 +6 +46 +78 +28 +171 +190 +49 +141 +197 +145 +133 +86 +304 +135 +281 +232 +302 +226 +347 +25 +284 +242 +128 +146 +246 +337 +239 +96 +191 +214 +101 +131 +17 +130 +182 +371 +41 +262 +290 +200 +289 +265 +362 +353 +124 +346 +26 +142 +295 +318 +160 +161 +35 +319 +210 +143 +71 +172 +310 +360 +251 +110 +154 +257 +81 +184 +291 +365 +222 +113 +331 +30 +150 +38 +12 +280 +209 +311 +55 +23 +10 +165 +355 +163 +283 +350 +129 +11 +240 +158 +227 +368 +218 +77 +164 +4 +215 +199 +256 +357 +231 +270 +89 +306 +307 +36 +152 +108 +9 +344 +87 +97 +90 +63 +153 +203 +189 +61 +358 +104 +351 +335 +266 +106 +276 +221 +188 +297 +179 +348 +32 +3 +74 +254 +27 +320 +303 +122 +8 +192 +211 +47 +126 +260 +309 +296 +167 +234 +312 +45 +324 +225 +50 +34 +100 +183 +185 +147 +313 +80 +273 +59 +237 +18 +236 +328 +323 +82 +334 +139 +24 +339 +148 +44 +60 +238 +369 +279 +345 +66 +258 +356 +322 +14 +224 +321 +114 +243 +367 +21 +73 +76 +363 +316 +64 +156 +178 +99 +343 +170 +263 +22 +112 +333 +325 +317 +216 +168 +138 +229 +271 +127 +105 +230 +180 +136 +175 +98 +53 +305 +233 +366 +177 +326 +288 +65 +83 +361 +140 +31 +16 +261 +117 +187 +107 +245 +241 +134 +75 +72 +54 +174 +194 +91 +202 +151 +373 +84 +42 +201 +85 +300 +1 +341 +52 +173 +37 +162 +195 +206 +88 +95 +299 +315 +370 +132 +93 +196 +68 +121 +282 +268 +119 +308 +111 +267 +120 +20 +340 +159 +186 +223 +220 +272 +102 +217 +29 +43 +13 +116 +198 +338 +228 +149 +301 +247 +329 +249 +212 +109 +327 +359 +253 +286 +330 +207 +79 +57 +94 + +> +22 +1 -0.43 +13 0.27 +14 0.66 +15 0.48 +16 -0.14 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +3 -0.68 +4 -0.81 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +5 0.27 +7 0.27 +8 0.28 + +> +5.2 + +> +7 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +3 5 10 11 hydrophobe +6 16 17 18 19 20 21 rings +6 4 5 6 7 8 9 rings + +> +21 + +> +0 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00001D6E00000007 + +> +47.3732 + +> +35.527 + +> +10366900 7 17631730448582490348 +11582403 64 16111964572812064345 +12156800 1 12186604488789324487 +12202030 40 18060423512228143001 +12346177 29 18410566267496205361 +12363563 72 18337668745301142139 +12553582 1 18266191697766179851 +12633257 1 17203343194676092787 +12670545 47 17775287131737548612 +12714826 92 18270137763309272409 +13083527 12 17982993841942514041 +13224815 77 17917717919639271596 +14787075 74 14185313707992218233 +15375358 24 17917417679855843441 +15635459 17 17774727476076836527 +15664445 248 15725028079403838735 +16752209 62 18260257526421532297 +17349148 13 15936410074459305376 +17357779 13 18200583808929855663 +18186145 218 15430045369837088232 +19862831 5 17385720330999758491 +20600515 1 18263625342821704953 +20603629 256 16128379259575955302 +20645476 183 17531535257042120177 +21452121 199 18193274324189913905 +21639500 275 15430331243029173596 +21731516 1 18264219178253346299 +232386 152 18259980465975025689 +23557571 272 18271807899691014056 +23559900 14 18341894027179655434 +23598288 3 17096933464700077161 +49207404 50 17631999927968406928 +5262128 65 18118688948835465937 +5281201 14 12829495809534184378 +568465 68 17418373588640240864 +7615 1 17676207974390126948 +81228 2 18341058419522489977 +9709674 26 18272642459287177441 + +> +409.58 +8.14 +2.56 +1.96 +2.08 +0.18 +0.08 +-3.65 +0.58 +-2.72 +-0.37 +1.86 +-0.42 +0.56 + +> +846.591 + +> +234 + +> +2 +5 +10 + +$$$$ +7314 + -OEChem-09031415243D + + 46 46 0 1 0 0 0 0 0999 V2000 + 1.3505 0.7244 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1443 -1.1519 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8721 -0.9272 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5741 -2.6076 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5889 1.5335 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0592 1.2647 -0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9006 -2.7364 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2164 2.9909 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7281 1.4434 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0385 -3.9835 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3670 1.0881 -1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0755 2.8861 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8460 -0.6042 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5191 -1.1827 -0.6776 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7526 0.9118 -0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3606 -0.6994 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5479 1.2578 0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9893 -0.7402 0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8649 0.1694 -0.5298 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3507 2.7620 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7606 -1.9686 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1128 0.7506 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.3293 -2.8791 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8975 1.6979 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1200 -1.0774 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3441 -0.9190 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6856 1.2931 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4377 -1.1392 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6645 0.8145 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6655 -0.1665 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1562 -0.3616 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5801 -1.6418 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2224 3.2441 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1403 3.2396 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7961 -0.0511 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7010 -0.5418 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3319 -2.8945 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7982 2.4773 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5222 -3.2942 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0169 -2.3425 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2974 0.8927 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1649 -3.0601 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3965 2.6003 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5407 1.6823 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7521 -3.6264 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8614 1.7099 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 38 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 41 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 42 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 44 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 45 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 46 1 0 0 0 0 + 12 24 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 32 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 35 1 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 +M END +> +7314 + +> +1 + +> +1 +10 +12 +32 +43 +30 +9 +39 +36 +3 +44 +18 +21 +29 +7 +24 +38 +33 +23 +31 +8 +11 +25 +42 +13 +35 +28 +27 +20 +16 +19 +5 +37 +26 +45 +40 +2 +46 +6 +41 +17 +22 +14 +4 +34 +15 + +> +33 +1 -0.56 +10 -0.68 +11 -0.65 +12 -0.57 +13 0.28 +14 0.28 +15 0.28 +16 0.56 +17 0.28 +18 0.28 +19 0.28 +2 -0.56 +20 0.28 +21 0.28 +22 0.34 +23 0.28 +24 0.66 +3 -0.68 +36 0.4 +37 0.4 +38 0.4 +4 -0.68 +41 0.4 +42 0.4 +43 0.4 +44 0.4 +45 0.4 +46 0.5 +5 -0.68 +6 -0.68 +7 -0.68 +8 -0.68 +9 -0.68 + +> +9.2 + +> +22 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 12 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +3 11 12 24 anion +6 1 13 14 15 16 17 rings + +> +24 + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00001C9200000001 + +> +60.2731 + +> +111.828 + +> +10165383 225 18042411226916514941 +10366900 7 17976548526587812554 +10608611 8 18340203106538603952 +11578080 2 16556757914831531499 +12293681 4 18271812259415226608 +12403259 226 18197783412901604762 +12500047 106 18335421248743890135 +12633257 1 18187914054928161330 +12769317 202 17903905674536522813 +12788726 201 17970903599399288011 +12969540 114 17896584125549088149 +13140716 1 18413385441454199506 +13294875 104 18118099425502718410 +14223421 5 18195807594410678738 +14957384 54 16878211009257145628 +18186145 218 18339922598124837033 +18219364 16 18336839606075116905 +20681677 76 18270960275221386058 +21033648 29 18262510408298736677 +21524375 3 18336539409488748527 +221357 26 18199741445526691973 +22182313 1 18057040431367436448 +23557571 272 17972590262952256307 +23558518 356 18188485903616353235 +23559900 14 18341324595445656696 +238 59 17845360219125211268 +25 1 18338796684979521783 +2748010 2 18125998506268604736 +350125 39 18124603230376229600 +495365 180 17916850392349190336 +6049 1 18199191874184673536 +621550 34 17623003908102184704 +633830 44 18194396702460775693 +6913067 236 17552901236995962314 +7399639 24 17767115776221009808 +81228 2 17970067953492922691 +84936 182 18049147883542420129 +9709674 26 18270110335442320445 +9981440 41 17268028730832843664 + +> +423.48 +8.3 +3.94 +1.34 +0.84 +1.41 +-0.15 +-2.3 +2.85 +-2.73 +-1.04 +-0.19 +-0.41 +1.98 + +> +850.86 + +> +244.1 + +> +2 +5 +10 + +$$$$ +7172 + -OEChem-09031415243D + + 25 25 0 1 0 0 0 0 0999 V2000 + -1.5330 2.3573 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8257 -0.8716 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4467 -1.1713 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4370 1.0957 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.4828 0.1224 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0460 0.5759 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7507 0.4080 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4583 0.2569 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0517 -0.0786 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7592 -0.2299 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5559 -0.3975 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4563 -2.0672 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6718 1.2886 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3343 -0.0022 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4754 0.5785 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3722 0.6515 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1400 0.3911 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6115 -1.0382 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 -0.2047 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1476 -0.4742 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4437 2.6791 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4661 -1.6664 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4049 -3.0303 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2867 -2.2577 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2307 -0.9237 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 17 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 +M END +> +7172 + +> +0.6 + +> +2 +4 +5 +3 +10 +9 +8 +1 +6 +7 + +> +19 +1 -0.68 +10 -0.15 +11 0.08 +12 0.27 +16 0.15 +17 0.15 +18 0.36 +19 0.15 +2 -0.53 +20 0.15 +21 0.4 +25 0.45 +3 -0.9 +4 0.42 +5 0.27 +6 -0.14 +7 -0.15 +8 -0.15 +9 -0.15 + +> +3 + +> +6 +1 1 acceptor +1 1 donor +1 2 donor +1 3 cation +1 3 donor +6 6 7 8 9 10 11 rings + +> +12 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00001C0400000002 + +> +24.521 + +> +30.446 + +> +10857977 72 18131346423187868697 +11471102 22 16630529531052736842 +11543360 7 18336564745875348510 +11769659 78 18334853879649124234 +12138202 97 18194675965191790069 +12500047 106 18121492462546249940 +12716758 59 18124596379560663513 +12932764 1 17749388118281557516 +14128692 85 17895194445408528085 +16945 1 18264200327188521808 +17844478 74 17704071798024147232 +18534176 82 18199463273057695061 +20201158 50 17703508800820830439 +20281407 28 18272657860997728711 +20361792 2 18264489658261706047 +20711985 344 18337101290180104889 +20715346 28 17774424028279437608 +20871998 22 18268146651052072891 +21061003 4 16917072148328980224 +23402539 116 16805604716731876150 +23402655 69 15068605081708251871 +2748010 2 15480716200311029012 +29004967 10 16917068811255520064 +568465 68 17060341833359246034 +81228 2 18411982430162785057 + +> +230.23 +5.2 +1.65 +1.15 +0.41 +0.23 +-0.05 +-3.24 +0.05 +1.76 +0.12 +-0.57 +0.06 +0.3 + +> +467.085 + +> +135.3 + +> +2 +5 +10 + +$$$$ +6890 + -OEChem-09031415243D + + 27 28 0 0 0 0 0 0 0999 V2000 + 2.6605 -0.5619 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8345 2.0253 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6448 0.4403 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6070 -0.1836 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9074 -0.2377 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5177 0.8329 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4730 1.7982 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0542 -1.5198 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8585 0.5790 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9740 0.6562 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8840 -1.2859 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3926 -1.7888 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2792 -0.7541 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6802 -1.1573 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4974 0.3943 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1593 2.6261 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2405 2.9362 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3767 -2.3389 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5494 1.3839 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6738 0.4297 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0968 1.0726 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4430 1.4261 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5589 -0.6897 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6482 -2.2131 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4233 -1.5788 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7430 -2.8175 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3145 -0.9857 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 +M END +> +6890 + +> +0.6 + +> +1 +3 +4 +2 + +> +18 +1 -0.81 +10 0.27 +11 0.27 +12 -0.15 +13 -0.15 +16 0.15 +17 0.27 +18 0.15 +19 0.15 +2 0.03 +26 0.15 +27 0.15 +3 -0.18 +5 0.45 +6 -0.15 +7 -0.3 +8 -0.15 +9 -0.15 + +> +2 + +> +5 +1 1 cation +1 2 cation +1 2 donor +5 2 3 4 6 7 rings +6 4 6 8 9 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00001AEA00000001 + +> +28.3775 + +> +25.463 + +> +10130415 120 18334019427590433219 +10857977 72 18413386553096393801 +11132069 177 18411412912692320930 +11769659 78 18335420218146898303 +12251169 10 18201433714132664552 +12382932 28 18341894116619763738 +13024252 1 15140970504325492893 +13296908 3 18408601478671641198 +15375462 189 18040718069219740914 +16945 1 18411147913405407997 +17804303 29 18270405984138421854 +18175812 5 18060418014880779844 +19049666 15 17699856116146184798 +20361792 2 17095519600004252134 +20528008 55 18201430385174339881 +20645464 45 17846218830147640479 +20653085 51 9583244984497053998 +20871998 184 18343582910735266774 +20871998 22 18337956795566541810 +21501502 16 18195533812126694005 +21501925 9 18267862963966835515 +22445834 79 18115021884056691986 +232386 152 18335709376704050766 +23388829 49 17553183811578765524 +23402539 116 18201430347347991429 +23463225 33 18408609166473288070 +23552423 10 17830183750495360197 +23559900 14 18339640049843970510 +2748010 2 17833566600008244061 +369184 2 18131063831456338053 +43471831 8 18116995489974861314 +53812654 25 18271527610415382207 +6338986 31 17768796908162803663 +7364860 26 18195815295545996948 +75552 356 18411419496713603243 +81228 2 18337682897039125121 + +> +257.57 +5.6 +1.89 +0.83 +2.67 +0.21 +0.04 +-2.26 +1.25 +-0.4 +-0.07 +0.37 +0.06 +0.12 + +> +551.043 + +> +146.6 + +> +2 +5 +10 + +$$$$ +6883 + -OEChem-09031415243D + + 24 25 0 1 0 0 0 0 0999 V2000 + 0.5145 0.0895 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3832 -1.9992 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8073 -0.4805 0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3832 0.7120 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9628 1.4233 1.2065 O 0 5 0 0 0 0 0 0 0 0 0 0 + -3.8320 -0.2918 0.6015 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.0491 1.2459 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5856 1.9178 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3242 0.8450 0.1809 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.3492 0.8011 0.3030 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.4452 0.1404 0.0465 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7935 -0.6336 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5532 -0.6603 0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6853 -0.5274 -0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6899 -0.5047 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0455 -2.0775 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4158 1.1935 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2122 -0.2685 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6063 -0.4463 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3738 -1.3677 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4361 -1.5177 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0299 0.0777 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2989 -2.5137 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4397 -2.7421 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 +M CHG 4 5 -1 6 -1 9 1 10 1 +M END +> +6883 + +> +0.6 + +> +1 +9 +17 +21 +16 +6 +20 +4 +7 +19 +2 +13 +11 +5 +14 +8 +15 +22 +10 +18 +3 +12 + +> +16 +1 -0.56 +10 1.03 +11 0.28 +12 0.28 +13 0.28 +14 0.28 +15 0.28 +16 0.28 +2 -0.56 +3 -0.27 +4 -0.27 +5 -0.52 +6 -0.52 +7 -0.52 +8 -0.52 +9 1.03 + +> +5.2 + +> +8 +1 1 acceptor +1 2 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +5 1 11 12 14 15 rings +5 2 11 12 13 16 rings + +> +16 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00001AE300000001 + +> +57.6272 + +> +41.458 + +> +10610426 29 11169915012978176511 +10857977 72 16153991236067240847 +10922049 32 18201727266241147295 +10980938 120 18335976484993855696 +11031198 65 18342739619971873702 +11132069 177 17240484714842402791 +12346645 44 18408039619465878883 +12423570 1 14472126796217823231 +12491281 212 18272364295534962630 +13380535 21 18260266373790788210 +13549 16 15913334584818452812 +13705890 14 9871452227891657761 +14943859 89 18060135457371980338 +15309172 13 17894905252344093862 +15775835 57 18343864390181063233 +16945 1 18048300172498122023 +17844478 74 16878219758099836694 +18186145 218 18409443661750138222 +18380122 1 17095515137306670599 +19873495 37 18201718478706411255 +201361 129 18340486647326129267 +20645476 183 17203320139555158630 +20645477 56 16844718875915607120 +20653085 51 17632012073729802760 +22854114 59 18040997336783584673 +232386 152 13695884613938779241 +23419403 2 17481198574776570574 +23493267 7 17489592255427904231 +23559900 14 14563362914281768290 +25 1 18413106156583670986 +2748010 2 17024853867154146167 +276578 36 18335143063864972514 +458136 41 18187652366665777946 +81228 2 17463399865625138010 +9882013 296 17167861984543875409 + +> +272.36 +6.01 +1.71 +1.26 +0.15 +0.29 +-0.52 +-3.87 +1.19 +-0.24 +0.53 +0.13 +-0.03 +-0.38 + +> +570.995 + +> +155 + +> +2 +5 +10 + +$$$$ +6869 + -OEChem-09031415243D + + 42 44 0 1 0 0 0 0 0999 V2000 + -2.0256 -1.2930 -1.1701 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0238 1.9566 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9785 -0.6601 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5629 1.3847 0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5182 1.3613 -1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6405 -0.0589 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0144 0.7985 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1548 0.5800 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1766 0.5307 -1.1697 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7193 -1.4719 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8134 -0.2761 0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0592 1.3167 -0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0645 1.5037 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7481 -1.4497 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7928 -2.8048 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1907 0.2645 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3517 0.6699 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4443 -0.1875 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8218 -0.2097 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8659 -1.0432 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9520 0.4744 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0642 -1.1954 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1503 0.3220 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2063 -0.5129 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5744 0.9756 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3905 -0.5196 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8245 2.2727 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5532 -2.2434 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7628 -1.6153 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7527 -0.4942 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6317 -3.6533 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0436 -2.8667 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7751 -2.9451 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1335 -0.0335 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8879 -0.3245 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5611 0.1528 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1133 -1.2322 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0066 -1.6127 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9115 1.1255 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1101 -1.8503 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0397 0.8532 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1397 -0.6326 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 17 2 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 39 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 +M END +> +6869 + +> +0.8 + +> +5 +73 +86 +79 +52 +84 +91 +70 +12 +92 +71 +10 +82 +20 +34 +67 +3 +64 +66 +28 +31 +53 +89 +85 +43 +50 +37 +19 +39 +65 +68 +56 +48 +26 +88 +69 +59 +30 +1 +45 +13 +80 +74 +72 +90 +94 +16 +35 +47 +21 +18 +58 +42 +63 +40 +7 +8 +32 +29 +77 +46 +87 +17 +22 +11 +62 +6 +76 +27 +93 +54 +78 +95 +44 +25 +57 +38 +60 +61 +83 +49 +14 +55 +36 +75 +33 +9 +41 +81 +4 +2 +51 +23 +15 +24 + +> +29 +1 -0.45 +10 0.23 +11 0.36 +12 0.28 +13 0.58 +16 0.66 +17 0.57 +18 0.34 +19 0.08 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.65 +34 0.37 +35 0.5 +38 0.15 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +42 0.15 +5 -0.57 +6 -0.36 +7 -0.59 +8 -0.65 +9 0.44 + +> +6.8 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 8 donor +3 10 14 15 hydrophobe +3 3 4 16 anion +4 7 9 12 13 rings +6 19 20 21 22 23 24 rings +7 1 7 9 10 11 12 13 rings + +> +24 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00001AD500000005 + +> +71.7929 + +> +59.618 + +> +10 15 17346593085050436808 +10591671 39 8286195054910066585 +106641 1 15769773581205746487 +11089746 13 10952050052937406134 +11315181 36 18201151139575780477 +12166972 35 17749112205883828564 +12236239 1 18187368718240228616 +12596602 18 18412822500127512688 +12616971 3 17967821556426030852 +13668630 136 16370727019869154754 +13685833 64 17022906748484050072 +13782708 43 14996293538637827512 +14341114 176 17704077266029211340 +14844126 61 18200875184060040319 +14848160 23 16081087070111210048 +14849402 71 18199743821440360832 +15183329 4 17894905244192366506 +15348495 7 17417804093541990402 +15716309 27 18260266335409888802 +17093844 174 17989483030905017939 +17780758 139 18413387648582047187 +17857418 61 18259701207797376046 +19377110 9 18411702071966858896 +19958102 18 12612749129252554880 +200 152 17675926494960180556 +20281389 69 11167941351400271982 +21033648 29 15338822150519971234 +21623969 137 17385445401991349610 +21756936 100 10519988187962507925 +220451 1 18186805777383007862 +22061861 79 15430034349357299026 +22224240 67 16486971791124526501 +23198884 109 9367343738752981696 +23522609 53 17897757359953818764 +23559900 14 18264480861578190993 +2838139 119 10087644805784483222 +314194 84 17749391473215102408 +3383291 50 18200597012071819439 +351380 3 17749389265090306970 +4015057 19 16588314929256587612 +5104073 3 18200601431059442889 +5364581 5 17630875187460531400 +559249 180 18334011697060919543 +67856867 119 18338239387641639700 +7226269 152 18059860532880058721 +7495541 125 18412258467958708408 +9953998 17 18273207608685672314 +999808 66 16733278914791925579 + +> +458.45 +18.8 +1.87 +1.47 +25.7 +0.55 +-0.03 +4.65 +-5.54 +-2.5 +-0.23 +-0.29 +-0.06 +-1.84 + +> +960.79 + +> +260.4 + +> +2 +5 +10 + +$$$$ +6843 + -OEChem-09031415243D + + 47 47 0 0 0 0 0 0 0999 V2000 + -0.8826 0.3288 -0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8741 -1.1989 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2515 -1.1217 -1.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4743 -0.4111 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7430 3.0825 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2035 0.2828 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4036 -0.1093 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0574 -0.0384 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0920 -0.3866 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7353 1.3727 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3485 -0.7964 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4093 0.6824 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6873 0.1236 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2175 -0.1478 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4767 -1.9904 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2383 2.0381 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9731 -3.4202 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7944 0.9206 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6235 2.2762 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3455 2.8350 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5632 -4.3219 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9057 0.2510 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2471 1.3468 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3181 -0.7087 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9504 -0.4035 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2112 1.0390 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3757 -0.3341 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9637 -1.4242 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3027 -0.3827 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8595 2.0159 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3127 1.7143 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3693 1.5603 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2334 -1.8693 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1845 -0.4192 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6366 -0.6817 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5651 -1.9606 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2263 -1.5975 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2572 2.5054 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2177 -3.8114 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8785 -3.4314 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7930 0.4900 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1999 3.8909 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6550 -4.3533 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2946 -3.9708 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1857 -5.3429 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6697 2.6777 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6192 4.0650 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 46 1 0 0 0 0 + 5 47 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 18 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 +M END +> +6843 + +> +1 + +> +1 +52 +49 +33 +14 +68 +12 +34 +9 +18 +50 +35 +2 +59 +60 +25 +63 +54 +37 +27 +6 +72 +32 +24 +10 +55 +67 +5 +20 +3 +53 +57 +71 +58 +7 +46 +16 +38 +42 +13 +47 +69 +26 +28 +4 +62 +39 +45 +11 +8 +40 +36 +29 +56 +61 +64 +19 +30 +44 +23 +21 +17 +31 +70 +15 +41 +51 +66 +65 +43 +22 +48 + +> +22 +1 -0.43 +12 0.09 +13 0.08 +14 0.63 +15 0.28 +16 -0.15 +18 -0.15 +19 0.1 +2 -0.36 +20 -0.15 +3 -0.57 +38 0.15 +4 -0.81 +41 0.15 +42 0.15 +46 0.4 +47 0.4 +5 -0.9 +6 0.27 +7 0.27 +8 0.27 +9 0.28 + +> +10 + +> +7 +1 2 acceptor +1 21 hydrophobe +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +6 12 13 16 18 19 20 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00001ABB00000001 + +> +60.679 + +> +35.526 + +> +10411042 1 18122340178081278758 +10595046 47 18201156646320004637 +10912923 1 17989208153409543547 +11370993 144 18334020463147231889 +114674 6 18113620049844845002 +12107183 9 18053389790891391793 +12236239 1 17561370607930144341 +12553582 1 18196361538551702670 +12616971 3 18202008686232388259 +12644460 14 18411702097298773696 +13073987 5 18411707599774333409 +13140716 1 18266169708034550442 +13167823 11 18201720674078297319 +13533116 47 18334863783943831867 +13583140 156 18337111293190696255 +13785724 45 17839474288437345342 +13911852 28 18048310050833712730 +13955234 65 18409448090051428682 +15142526 21 17982726678034555168 +15250474 111 18201429307797640071 +15475509 84 18056482751049185720 +17868525 174 18267584606894295745 +18681886 176 16845578651249064180 +19377110 9 17846506967531412867 +20157964 124 18410568526865222749 +20369508 70 18336827498599498830 +20511986 3 17846490461402576889 +20645477 70 18334285457559136807 +20832881 197 18043533798250226299 +21033648 29 17603579730186989701 +21344244 78 18200574918220907330 +21421861 104 18408880712071043240 +22224240 67 18269546303901406976 +23558518 356 17405979043622554196 +23559900 14 17895205406138973230 +23845131 108 18120084241971052786 +25147074 1 17916286389717572246 +268830 7 18343024368019625609 +33824 294 18410012169549489388 +3421961 26 18335701594555723626 +345986 75 18130224826854107688 +4073 2 18264213676622046251 +474 4 18267584800099128493 +5104073 3 18341062848023669155 +58807428 26 18196072547561039352 +59755656 215 18334574659556436092 +8272917 22 18412270549163349412 +9841814 1 18339932497998431622 +9999458 23 18337958986759700516 + +> +404.6 +13.76 +3.91 +1.19 +23.6 +2.82 +0.1 +0.41 +2.19 +-9.52 +1.53 +1.51 +0.35 +-1.49 + +> +809.714 + +> +240.4 + +> +2 +5 +10 + +$$$$ +6839 + -OEChem-09031415243D + + 25 26 0 1 0 0 0 0 0999 V2000 + -0.9293 2.0207 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9953 -1.6522 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2149 0.3933 -0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2706 -0.3115 1.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0165 -1.5318 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1576 0.8628 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0767 -0.1577 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2004 -0.9700 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2386 1.2701 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1984 -0.7056 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2158 0.5343 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4587 -0.5614 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4761 0.6784 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5974 0.1306 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1942 -0.3659 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3878 -2.1559 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4177 -2.1509 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7639 1.9852 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6904 1.8287 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0047 0.7019 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1029 -1.2486 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3669 0.9571 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3317 -0.9887 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5841 1.2127 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5785 0.2416 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 8 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 +M END +> +6839 + +> +0.6 + +> +2 +1 + +> +19 +1 -0.57 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +2 -0.57 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +3 -0.42 +4 0.2 +5 0.06 +6 0.57 +7 -0.14 +8 0.57 +9 0.3 + +> +1.6 + +> +4 +1 1 acceptor +1 2 acceptor +5 3 4 5 6 8 rings +6 7 10 11 12 13 14 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00001AB700000002 + +> +29.1002 + +> +20.297 + +> +11031198 65 15864075351608464618 +11127187 94 18131071545555251143 +11206711 2 18338507638455633247 +12202030 40 16844750667416532518 +12251169 10 8286190639614880394 +12491281 212 17458067062077732772 +12932764 1 18411143558086945896 +13024252 1 17967824863804036611 +13296908 3 17632292414735063354 +14115302 16 18410851036544072541 +14144814 61 17821449062609942410 +15775835 57 17894918403486494772 +16945 1 18131071485188390489 +17844478 74 15985110716738081376 +18175812 5 16988555823077679176 +19868273 293 18409728426545164469 +20201158 50 16415479333194230006 +20279233 1 16988840566598374654 +20645476 183 18259703385003332431 +20653085 51 17313107444818995013 +20871999 31 18343016731383040295 +21061003 4 15410898470003327986 +23402539 116 18271799095039829404 +23402655 69 17894908499260235924 +23557571 272 17988357173747407992 +23559900 14 18201993301638487162 +25 1 16298103155672828546 +2748010 2 16537634327768718129 +528886 8 17385720287849632080 +57812782 119 17346595249339478766 +63268167 104 17530970189532470216 +74978 22 17604158107330511434 +77492 1 18187080637635316018 +8030462 33 18261681449550332850 +81228 2 17273991150414299665 + +> +271.39 +5.67 +1.55 +1.19 +1.42 +0.02 +-0.01 +0.23 +-1.59 +-0.93 +0.01 +0.05 +0.14 +-0.91 + +> +584.111 + +> +151.8 + +> +2 +5 +10 + +$$$$ +6834 + -OEChem-09031415243D + + 38 39 0 1 0 0 0 0 0999 V2000 + 5.8689 0.2531 -0.1535 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8333 1.9884 -0.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6213 -1.6816 1.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2986 0.4469 -0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8617 1.3788 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3912 1.4751 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2263 0.3976 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8955 -0.9546 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8644 0.1724 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9138 0.5810 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6483 -1.3529 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3115 3.3373 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2947 1.9887 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2584 0.1284 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3078 0.5369 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1786 -2.6373 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9800 0.3105 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1535 -2.9243 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9313 -3.4445 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5732 0.9203 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6270 0.9712 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3864 2.3661 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7285 2.1231 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8281 0.4873 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3111 0.0292 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4344 0.7390 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8358 -0.7170 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2310 3.3410 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5452 4.0185 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7437 3.7639 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6873 0.9741 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6261 2.3254 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7507 2.6366 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7669 -0.0488 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8557 0.6766 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7837 -3.0087 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9311 -3.5133 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3345 -4.4488 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 26 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 +M END +> +6834 + +> +0.6 + +> +3 +53 +18 +40 +51 +49 +54 +26 +50 +41 +38 +19 +42 +27 +43 +48 +17 +52 +34 +36 +47 +28 +25 +32 +45 +37 +31 +11 +14 +13 +29 +33 +46 +39 +20 +1 +44 +9 +30 +4 +8 +21 +10 +16 +23 +22 +24 +6 +5 +7 +12 +2 +15 +35 + +> +26 +1 -0.11 +10 -0.15 +11 -0.15 +12 0.27 +13 0.27 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.11 +18 0.16 +19 -0.15 +2 -0.81 +25 0.15 +26 0.15 +27 0.15 +3 -0.62 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 0.29 +6 0.27 +7 -0.14 +8 0.17 +9 -0.15 + +> +5 + +> +5 +1 1 hydrophobe +1 2 cation +1 3 acceptor +6 3 8 11 16 18 19 rings +6 7 9 10 14 15 17 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00001AB200000003 + +> +52.9052 + +> +25.371 + +> +11578080 2 16270219691222053027 +11582403 64 16118731006050087656 +12138202 97 18272935994479255756 +121448 382 18271241625860517845 +12346177 29 18341614832503635366 +12363563 72 17980481483727680846 +12500047 106 18411418380586628160 +12532896 13 18339643339203447687 +12714826 92 18058188274219703758 +12730499 353 17979362954623236057 +12788726 201 18117574026580325231 +13052359 8 18408885144371901171 +13149001 5 18130215043014247681 +13681431 1 17403455668435934499 +13899415 180 17695605730526873951 +14178000 22 18336824174030911620 +15885798 251 18051419757901599099 +15906896 17 18187656816188378947 +16752209 62 18336537309144557731 +16945 1 18337952393457308399 +17357779 13 17844232141880777439 +17539 30 18269829973099717935 +20197701 30 18264487274201240677 +20361792 2 17838907279644617222 +20567600 347 18265337192832374385 +20645476 183 18334016060014462705 +20681677 76 17774151435690896552 +20711985 344 18337386161990663011 +21033648 29 18339913802096028304 +21524375 3 18266743480667332105 +22224240 67 18270694082477170369 +23402539 116 18342168964652107317 +23419403 2 13899616529268912791 +23557571 272 18272091651544100356 +23558518 356 18043536225254791016 +23559900 14 18130795508777276934 +23598288 3 17897187877169542315 +298252 57 18188776037157520697 +3759504 43 18261678090690741553 +53917941 68 18335969917978551100 +559249 180 18338232666402605234 +5845 1 12194942562193095563 +58779409 54 18271803557468573918 +59755656 520 18337947887793905357 +633830 44 17628927728813415345 +7364860 26 17547286701565359241 +7615 1 17968951927879385188 +81228 2 18268996556207500443 +81539 233 18045217138115660117 + +> +386.99 +8.07 +3.57 +1.29 +11.3 +1.46 +0 +-3.19 +1.11 +-6.26 +0.01 +0.17 +0.18 +0.17 + +> +796.637 + +> +228.1 + +> +2 +5 +10 + +$$$$ +6760 + -OEChem-09031415243D + + 32 34 0 0 0 0 0 0 0999 V2000 + -2.8575 -2.0947 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9029 2.4067 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1038 -2.0342 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9595 -0.0248 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5460 -1.5161 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0861 0.8436 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3132 -0.4935 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4547 1.1342 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3658 0.0794 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6755 -0.7533 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8434 -1.1871 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8754 1.8606 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6315 0.2590 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2312 1.5682 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7738 -0.0736 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0196 -1.4113 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1726 3.2061 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3639 -2.8354 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8683 1.0663 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5885 2.8929 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9108 2.4064 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5183 0.6936 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9208 -2.0045 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0120 2.7898 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2915 3.2834 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4453 4.2096 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6865 -3.8239 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4600 -2.9533 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1641 -2.3969 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8179 1.5150 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7316 1.8050 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8786 0.6595 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 13 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 32 1 0 0 0 0 +M END +> +6760 + +> +0.6 + +> +3 +1 +4 +2 + +> +21 +1 -0.28 +10 0.08 +11 0.4 +12 -0.15 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.01 +17 0.28 +18 0.28 +19 0.28 +2 -0.36 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +3 -0.36 +4 -0.36 +5 -0.57 +7 0.31 +8 0.08 + +> +3 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 acceptor +5 1 9 11 15 16 rings +6 5 6 7 8 9 11 rings +6 6 7 10 12 13 14 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00001A6800000003 + +> +77.8355 + +> +30.604 + +> +10608611 8 18340204098707977060 +10616163 171 18412266142163121207 +10967382 1 18267867357576006475 +11132069 177 18272367632703400824 +11578080 2 17387117677372131286 +12553582 1 18339353175613652083 +13140716 1 18123471849679589488 +13221675 6 18342177795046689398 +14178342 30 18338222774818544960 +14223421 5 18411981338570723942 +14790565 3 18267033940510625216 +15196674 1 18412827984289104790 +15442244 35 18194119616555668706 +15536298 74 18057888137393957096 +16945 1 18411693313774200641 +17492 89 18337108951996358723 +193761 8 18267021661150782673 +19591789 44 18051131689838703054 +200 152 17988640843742576527 +20510252 161 18272092664723716433 +20905425 154 18341897355241434774 +21267235 1 18268721669663558023 +21421861 104 18187926123264400962 +21501502 16 18338798888318830656 +23184049 29 18339078177247176651 +2334 1 17691687105112232976 +23366157 5 18041848286180898618 +23402539 116 18342170128450808583 +23463225 33 18339926016855345223 +23558518 356 18189061910491549665 +23559900 14 17911517598173500470 +23566358 2 18341333275569079620 +2748010 2 18197219148281599765 +2871803 45 18411135861526676366 +3312278 4 18410857698043740307 +335352 9 18412829088048422357 +34934 24 18412821408741946263 +350125 39 18338240336396141600 +43471831 8 18408318891715431354 +5104073 3 18413109437770043298 +7364860 26 18342459206005390782 +74978 22 18121497947214030198 +81228 2 18333455331060637817 +8809292 202 18190182467179904123 +9709674 26 18411426098189620254 + +> +362.55 +7.07 +3.07 +0.68 +2.57 +0.47 +0.01 +-0.6 +-0.17 +-0.65 +-0.01 +0 +0.02 +-0.09 + +> +806.617 + +> +195.2 + +> +2 +5 +10 + +$$$$ +6741 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + 3.1525 0.1126 1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1145 -1.8609 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2478 0.4341 -0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2265 -1.8372 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8974 -0.9921 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0238 0.0136 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0057 1.0881 0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3642 0.9536 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9714 -0.4447 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2606 0.4863 0.6258 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4427 -1.3606 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0281 -1.6066 -0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7821 2.3938 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4352 -0.6224 -0.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2244 2.0272 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2973 2.0967 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7168 1.9469 -0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3495 0.0638 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2690 0.5821 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5642 -0.1055 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5097 -0.6814 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0163 -1.9404 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5528 3.1678 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3775 0.4385 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9817 -1.3932 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1170 -2.0739 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8795 -0.8862 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8214 0.9708 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2443 1.0391 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0726 -0.4484 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3798 -1.4509 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1115 -2.1552 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3378 -2.5318 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3819 3.1873 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7569 2.7558 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9149 2.4273 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 2.5074 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8787 3.0536 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3382 2.1413 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6622 1.9797 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9018 -0.8316 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4754 0.1496 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9731 0.9255 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1780 -1.6455 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5445 -0.5544 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9171 0.0994 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5094 -2.8558 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8147 0.6116 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0301 -1.0379 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0950 4.0891 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5634 3.1127 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6310 3.2615 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9591 1.2838 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2440 -2.1726 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0942 -1.2537 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4785 -3.0489 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8954 -1.1783 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 48 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 49 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 25 1 0 0 0 0 + 4 57 1 0 0 0 0 + 5 27 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 56 1 0 0 0 0 +M END +> +6741 + +> +0.8 + +> +1 +2 + +> +22 +1 -0.68 +10 0.34 +12 0.28 +14 0.28 +17 0.14 +19 -0.28 +2 -0.68 +20 0.45 +22 -0.29 +24 -0.14 +25 0.34 +26 -0.14 +27 0.54 +3 -0.57 +4 -0.68 +47 0.15 +48 0.4 +49 0.4 +5 -0.57 +53 0.15 +56 0.15 +57 0.4 + +> +3.4 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +5 6 7 10 13 15 rings +6 14 19 22 24 26 27 rings +6 6 7 8 9 11 12 rings +6 8 9 14 16 17 19 rings + +> +27 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +00001A5500000001 + +> +92.8122 + +> +61.004 + +> +10319926 262 18339067208227517184 +12035758 1 17917423212570084954 +12107183 9 17683795515291713000 +12236239 1 17748830704767619916 +12403259 226 18339916125298301425 +12403259 415 18131627898539502856 +12403814 3 18272649086991193453 +12422481 6 18273221884761539411 +12553582 1 18337944688180503833 +12596602 18 17603308167340670056 +12633257 1 17346600823906439705 +13009979 54 18041287590589488068 +13073987 5 18334010588901341480 +13140716 1 18196938983855366345 +13224815 77 18340762736561589141 +13583140 156 17678432312129933781 +13675066 3 18130782382407784344 +13726171 33 18196681599135123524 +14178342 30 18337115544981615237 +14223421 5 18411143502737674085 +14341114 176 18333453165869067218 +14420673 8 18265895744555266098 +14955137 171 18343590641818817640 +15196674 1 18410289212125459176 +15209289 33 18259983790290262307 +15685185 35 16957059407085916236 +15788980 27 18408036303919879366 +16945 1 18410283739967592871 +17349148 13 17917428752539650934 +17492 89 18336541728607811498 +17844677 252 18407764733338421200 +1813 80 17385725859007751805 +18927931 339 18411418397381668247 +19591789 44 18411133662656375478 +200 152 13190334699758575139 +20261772 1 18272088344060215955 +20739085 24 18337963414291006253 +20775438 99 11895025511958994697 +21033648 29 17702924977474018312 +21267235 1 18409173186686014266 +22182313 1 17987809492281418007 +22950370 63 18333733524570992712 +23402539 116 18059278882538550476 +23522609 53 18120127010770674116 +23559900 14 18338791217544182744 +312423 11 17967821569158341445 +335352 9 18339637845761246717 +350125 39 18410860979188004625 +392239 28 18263097629460066235 +4340502 62 14908191875438481527 +460360 51 17984155772467074698 +465052 167 18335429001128243482 +5104073 3 18411410692653490320 +5265222 85 18271812358969679494 +57724786 102 16343131554508324288 +59755656 215 18334574603521738671 +7097593 13 17825654565658403323 + +> +526.3 +11.41 +2.67 +1.37 +4.65 +1.2 +-0.3 +-3.67 +4.06 +-1.34 +0.03 +-0.37 +-0.43 +0.38 + +> +1135.632 + +> +284.8 + +> +2 +5 +10 + +$$$$ +6726 + -OEChem-09031415243D + + 42 44 0 0 0 0 0 0 0999 V2000 + 1.1133 0.1035 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9986 0.1906 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8124 1.2857 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8991 -1.1096 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2211 -0.0086 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2122 1.4035 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2993 -0.9925 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0922 1.2009 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9105 -1.3123 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3322 0.3029 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0623 1.5717 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7401 -2.4149 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8861 1.8917 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6861 -1.3535 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8606 2.6807 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3723 -3.6100 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6845 3.0007 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3181 -2.5486 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6719 3.3951 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1613 -3.6769 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3019 2.2279 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9062 1.2278 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9905 -1.3097 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4633 -1.9880 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1026 -0.0187 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7140 2.2691 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1281 1.5973 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2223 -0.9536 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8651 -1.8970 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9304 -0.5852 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2974 0.4200 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8669 1.1610 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2179 1.0209 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1410 -2.3750 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1472 1.5964 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8163 -0.5101 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6299 2.9874 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2526 -4.4878 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5423 3.5532 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9281 -2.6027 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2948 4.2574 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6529 -4.6076 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 36 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 37 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 +M END +> +6726 + +> +0.6 + +> +1 +5 +6 +2 +3 +4 + +> +30 +1 -0.81 +10 0.27 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +3 0.27 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +5 0.56 +6 0.27 +7 0.27 +8 -0.14 +9 -0.14 + +> +4.2 + +> +5 +1 1 cation +1 2 cation +6 1 2 3 4 6 7 rings +6 8 11 13 15 17 19 rings +6 9 12 14 16 18 20 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00001A4600000001 + +> +65.6731 + +> +25.375 + +> +10090160 65 18122897638924025701 +11056379 131 18338807826963568334 +11357001 24 18409450327370693386 +11578080 2 17343768572342605987 +12553582 1 17906740550356653022 +12643181 29 18194972834429178822 +12788726 201 18337934771159468491 +13004483 165 18266176330141190403 +13132413 78 17692267639036414533 +13134695 92 17689433106639653279 +13140716 1 18194688295852784827 +13583140 156 17168147797538217240 +136203 1 18410012164943253419 +13681431 1 17396977332913666837 +13965767 371 17838944465740505259 +14178342 30 18335971026823632738 +14787075 74 18271799087083287221 +14844126 61 18338502145277241402 +14955137 171 17186767176366274234 +15042514 8 18337397148759852595 +15309172 13 18119530925212635796 +15906896 17 18342450426664664959 +17980427 23 17271465791934587635 +1813 80 17836385004407794062 +20510252 161 18342175536020407849 +20600515 1 17699313227816509939 +21339142 126 18339361997339438422 +21524375 3 18053653681665421637 +21731228 192 18193845846671152857 +22182313 1 18059872640508872070 +2255824 54 17332804951133970967 +22907989 373 18337125556165189772 +23419403 2 17129281328764441107 +23557571 272 18343022229025536204 +23558518 356 18338800009400559119 +23598288 3 18340205288782956270 +2748010 2 18123491400429067854 +283562 15 18190175866337455098 +3091708 16 9128504528716928977 +3380486 145 17979911941114984907 +352729 6 18413109437585322356 +394222 165 17480296769510216369 +4340502 62 17975989665871012089 +4409770 3 18409441518614386935 +474 4 17836924503750023585 +474229 33 18337954494134269969 +5104073 3 18336252506507040720 +57672749 33 17402617840354172675 +6138700 20 17332244196041694262 +633830 44 17769372716963394532 +6443956 14 17689714581626685671 +7364860 26 17331960521866771037 +81228 2 18261965136208347531 +84936 182 17624404286526756544 +90316 7 18196664105410703003 +9709674 26 18342455928971367254 +9981440 41 17628879505400066840 + +> +401.63 +6.25 +4.89 +1.11 +10.9 +1.74 +-0.06 +-2.02 +-0.72 +-6.47 +-0.38 +-0.7 +-0.01 +0.43 + +> +859.272 + +> +220.6 + +> +2 +5 +10 + +$$$$ +6674 + -OEChem-09031415243D + + 63 66 0 1 0 0 0 0 0999 V2000 + -1.0008 2.4037 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5496 -3.0025 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7197 0.6314 2.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3399 0.0447 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1581 -0.7204 0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2045 -0.9377 -0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9958 0.2236 -1.0244 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2735 -0.9460 -0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9365 0.3880 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4699 0.4478 -0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.4050 -0.0906 -0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0708 -2.1543 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2001 -0.8002 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1425 1.6380 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5119 -1.6267 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3533 1.5001 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0628 -2.1024 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5437 -2.1207 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1656 1.7281 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5729 0.6259 -1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9715 0.2611 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6816 0.4695 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3109 -0.7502 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2111 1.8116 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8597 0.5710 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9045 0.1610 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3855 2.1424 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9817 0.3711 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2710 -0.1673 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2277 -0.8204 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3464 -1.0668 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8618 0.3789 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3822 0.1652 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9157 -2.9789 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8686 -2.5341 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2298 -0.8086 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2794 1.8563 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4834 2.5144 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0687 -1.9370 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0205 -2.0517 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0064 -2.9652 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6653 -2.3064 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6932 2.6325 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2014 1.7498 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6226 0.3697 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0461 0.2844 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4667 -0.6082 -3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4613 1.1563 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7497 0.4322 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2105 -0.3743 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2857 1.3868 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9829 -1.5456 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3449 -0.9049 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2135 1.9153 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8007 2.6841 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7305 0.7036 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0806 -0.8959 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2796 2.4822 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5817 2.5230 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2904 2.6353 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1821 -0.1595 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9289 1.4374 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1756 -0.2992 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 2 0 0 0 0 + 2 17 2 0 0 0 0 + 3 25 2 0 0 0 0 + 4 29 1 0 0 0 0 + 4 63 1 0 0 0 0 + 5 29 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 26 1 0 0 0 0 + 20 27 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 54 1 0 0 0 0 + 24 55 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 56 1 0 0 0 0 + 26 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 27 60 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 61 1 0 0 0 0 + 28 62 1 0 0 0 0 +M END +> +6674 + +> +0.8 + +> +6 +5 +12 +3 +10 +1 +9 +13 +7 +11 +4 +2 +8 + +> +17 +1 -0.57 +14 0.06 +16 0.45 +17 0.45 +18 0.06 +2 -0.57 +23 0.06 +24 0.06 +25 0.45 +28 0.06 +29 0.66 +3 -0.57 +4 -0.65 +5 -0.57 +63 0.5 +7 0.06 +8 0.06 + +> +5.6 + +> +11 +1 1 acceptor +1 2 acceptor +1 27 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 acceptor +3 4 5 29 anion +5 6 7 11 12 15 rings +6 10 13 19 23 24 25 rings +6 6 7 8 9 14 16 rings +6 8 9 10 13 17 18 rings + +> +29 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +00001A1200000006 + +> +94.1346 + +> +56.015 + +> +10 15 18260544558469057185 +10554248 39 13973408968373336309 +10693767 8 11097842017161866433 +11135609 99 15719391750691764394 +11796584 16 15647599065382574875 +12035758 1 18410289237837000681 +12236239 1 17632863019132342781 +12422481 6 18188478103950248054 +12553582 1 18409165519573337980 +12596602 18 17632580457334188851 +12633257 1 18335699498268583911 +12892183 10 18337392634965294741 +12925494 130 18051409574782267905 +13140716 1 18194673989438274956 +13224815 77 18200859760694538262 +13540713 4 18120929516845494532 +13782708 43 16805324418512778059 +14178342 30 18337939199565779774 +15163728 17 15195297412761636491 +15188451 53 16370720444369098403 +15238133 3 14404892575566394102 +15475509 35 16587737655117515128 +15840311 113 17203620255222885041 +17349148 13 17748828492511302972 +1813 80 16732988617551449253 +18222031 100 11458420232745613614 +18608769 82 18335148613163633870 +18785283 64 18115875268252083045 +19377110 9 18201995560633184959 +1979834 28 18411142424142025454 +20775438 99 11820142068987548641 +21033648 29 18336260151005572893 +21267235 1 18336274440071753070 +21623969 137 18259707800408684211 +21637258 2 15936405659095359363 +21792934 111 18338791209619191625 +22149856 69 18338251392596646681 +22182313 1 18190164694794728630 +23559900 14 18272089409950714260 +23569914 2 15120661330670274873 +25222932 49 16154566430951330810 +2838139 119 13614244712072777857 +29717793 49 12107785220452466635 +350125 39 18337952286568254206 +3680242 22 18411972573001435144 +392239 28 18341880918201061521 +4093350 32 16630535028869183100 +4340502 62 18342175574601474755 +465052 167 17022904566281870120 +5104073 3 18265048033927322953 +633830 44 16487255443739301189 +8988823 20 14490480827950707838 + +> +567.46 +13.76 +2.33 +2.14 +15.05 +0.6 +0.93 +-1.42 +10.75 +-1.3 +-0.18 +-0.05 +-0.46 +0.91 + +> +1207.964 + +> +312.6 + +> +2 +5 +10 + +$$$$ +6603 + -OEChem-09031415243D + + 32 32 0 0 0 0 0 0 0999 V2000 + -0.0001 0.7809 -0.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2809 0.0839 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2808 0.0838 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2278 -1.4200 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2275 -1.4201 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0002 -2.1246 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7373 0.2239 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4138 0.6816 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4140 0.6812 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7373 0.2239 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0002 2.2056 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1257 -1.9375 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2344 -1.5310 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2343 -1.5311 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1254 -1.9378 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0002 -3.1701 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0002 -2.1376 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0393 -0.2278 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7026 -0.2747 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8808 1.2702 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3238 0.0722 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1204 0.7162 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6964 1.6936 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6967 1.6931 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1205 0.7156 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3238 0.0716 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7025 -0.2749 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0392 -0.2275 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8810 1.2702 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8620 2.7311 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 2.3716 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8627 2.7310 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 +M END +> +6603 + +> +0.4 + +> +2 +1 +4 +3 + +> +4 +1 -0.81 +11 0.27 +2 0.27 +3 0.27 + +> +1.2 + +> +4 +1 1 cation +3 2 7 8 hydrophobe +3 3 9 10 hydrophobe +6 1 2 3 4 5 6 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000019CB00000002 + +> +27.8146 + +> +20.297 + +> +12423570 1 13242772341358123979 +13024252 1 15720804743007469972 +15310529 11 17095522941230436277 +16945 1 17632578253329948978 +18185500 45 18412822486525393607 +21040471 1 18410847772179049494 +21922407 69 16372126817982069554 +23235685 24 18341342161867016105 +23552423 10 18047752594327150565 +241688 4 18341613681014803539 +2748010 2 18411703187893841630 +29004967 10 18261408718741986513 +5084963 1 18272370875393257167 +528886 8 18339659883338376520 + +> +221.39 +2.84 +2 +1.19 +0 +0.28 +0.39 +-0.52 +-0.32 +0 +-0.17 +0 +-0.16 +0 + +> +429.484 + +> +137.3 + +> +2 +5 +10 + +$$$$ +6466 + -OEChem-09031415243D + + 47 51 0 1 0 0 0 0 0999 V2000 + -1.1261 1.4832 -1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4880 0.5458 -1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0734 -0.4457 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8281 0.9455 -2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3975 -3.2870 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4344 -3.0278 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1834 -0.3293 -0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7075 1.0373 0.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2281 -0.3770 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7999 1.0871 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1030 -1.0981 -0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1327 -0.0873 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5918 -0.2285 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3186 0.5706 -0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1454 -1.0407 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4727 2.2624 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9781 2.0194 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4421 -0.3033 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6372 1.9259 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5789 0.4773 0.6698 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2367 0.7716 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0785 -2.5553 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1397 -1.5268 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9366 1.6213 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5265 -0.4408 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8542 0.9964 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3187 -0.7626 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2770 -1.0148 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7050 0.5474 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4289 -1.0270 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3038 -2.0904 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8018 -0.9908 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3073 3.1230 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0767 2.5623 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3605 2.7203 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4956 2.2918 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1998 2.7745 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4385 0.8777 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5259 -1.8958 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1911 -2.3138 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1489 -1.3769 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5563 2.2175 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2830 0.9858 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4382 0.1079 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5197 -1.1038 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6843 -1.0500 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4235 -4.2450 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 43 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 46 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 22 1 0 0 0 0 + 5 47 1 0 0 0 0 + 6 22 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 25 2 0 0 0 0 + 19 24 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 38 1 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 44 1 0 0 0 0 + 25 45 1 0 0 0 0 +M END +> +6466 + +> +0.6 + +> +1 +2 + +> +25 +1 -0.43 +10 0.42 +11 0.06 +13 0.06 +14 0.42 +15 0.14 +18 -0.28 +19 -0.29 +2 -0.68 +20 0.42 +21 0.66 +22 0.66 +24 -0.29 +25 -0.3 +3 -0.68 +37 0.15 +4 -0.57 +42 0.15 +43 0.4 +44 0.15 +45 0.15 +46 0.4 +47 0.5 +5 -0.65 +6 -0.57 + +> +2.4 + +> +11 +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +3 5 6 22 anion +5 7 8 9 10 11 rings +8 1 9 10 13 19 20 21 24 rings +8 7 8 12 14 15 16 17 18 rings + +> +25 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000194200000001 + +> +96.1651 + +> +56.051 + +> +10863032 1 18192996152037499824 +11132069 177 18273495662956239761 +11578080 2 17972846346235852788 +12173636 292 18272094919587009617 +12403814 3 18040151838222444045 +12553582 1 18413109455092602688 +12592029 89 17968364642171681643 +13140716 1 18195807598995952618 +13172582 1 18410571756295669704 +13224815 77 18333453140099425712 +13538477 17 18262234542754360850 +13583140 156 17603856836622810416 +14178342 30 18200029521508745456 +14223421 5 18195540185868574465 +14787075 74 18130234873357560657 +14790565 3 18268732591623532320 +15209289 33 18271816725832983139 +15309172 13 18409730655517107601 +16945 1 18201155464644796517 +17349148 13 18343291570703765690 +17357779 13 17619618520580757247 +17980427 23 17774707754141343024 +18186145 218 18413386553349776916 +18219364 16 18261387810967913533 +200 152 18270382967382179029 +20028762 73 17844249751437764663 +20600515 1 18201992249224027744 +2334 1 18197494241237601849 +23402539 116 18131347493130701564 +23559900 14 18272374200890051300 +238 59 18047436059595719847 +2748010 2 17837206344093963682 +34934 24 17702941423162516865 +352729 6 18269561687746247654 +4340502 62 18262533481395086793 +465052 167 17823152249224171275 +469060 322 17027976793751346971 +633830 44 18131073718640203036 +81228 2 17759233390072675827 + +> +479.27 +6.88 +2.64 +1.58 +2.81 +1.54 +0.29 +-1.15 +-0.8 +-0.26 +-0.14 +-0.63 +-0.17 +-0.59 + +> +1083.824 + +> +251.4 + +> +2 +5 +10 + +$$$$ +6307 + -OEChem-09031415243D + + 30 31 0 1 0 0 0 0 0999 V2000 + 2.7841 -2.5336 0.0216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3595 0.6208 -0.3827 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4819 2.6229 0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0995 -0.4646 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1469 1.8811 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1396 -1.3896 0.6887 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9567 0.8666 0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1277 0.9642 1.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2742 -0.5358 0.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8566 -0.9257 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7495 -0.7698 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5950 0.4436 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7014 1.4160 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7024 0.9041 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7539 -0.0060 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2181 -1.8221 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5135 -1.3668 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9505 0.0948 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0821 -0.7826 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2890 -2.3886 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0161 -1.8257 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9491 -0.5567 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7276 1.5041 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8821 1.9704 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0338 -2.8867 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7627 -0.0595 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6965 1.1592 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3300 -0.1622 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2671 1.9525 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9014 0.3513 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 13 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 18 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 +M END +> +6307 + +> +0.6 + +> +1 +2 +4 +6 +5 +3 + +> +22 +1 -0.18 +10 0.1 +12 0.09 +13 0.54 +14 -0.15 +15 -0.01 +16 -0.15 +17 0.18 +2 1.45 +20 0.4 +23 0.37 +24 0.15 +25 0.15 +29 0.42 +3 -0.57 +30 0.42 +4 -0.65 +5 -0.65 +6 -0.87 +7 -0.73 +8 -0.98 +9 0.67 + +> +2.6 + +> +10 +1 18 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 6 donor +1 7 donor +1 8 donor +6 10 12 14 15 16 17 rings +6 6 7 9 10 12 13 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000018A300000001 + +> +40.2692 + +> +50.82 + +> +10498660 4 18263652916780166412 +10756046 5 18266457594716848277 +10967382 1 18409738390853531922 +11132069 177 18410011074053306184 +11471102 20 18335421262019234110 +11543360 7 16343426192979313570 +12403260 363 18411413995419893768 +13140716 1 18050854617208252448 +13380535 76 18335422395779889002 +13675066 3 11674871187138275767 +14250199 8 18335987458714723551 +14576447 43 18129647738417415591 +15442244 35 18121224177725387210 +15536298 74 18341898446421779042 +16945 1 18338243755274576930 +17349148 13 18262782021924404170 +17959699 21 18114174190978207757 +18186145 218 18261401017950202606 +192875 21 18262507105220238786 +200 152 18343578542990669509 +20645477 70 18337107874080613735 +21501502 16 18268434533587265218 +231179 274 17458339753878095046 +2334 1 18337679607135965330 +23402539 116 18340759433562777692 +23402655 69 18339634560854673893 +23493267 7 17458340888076385737 +23557571 272 17489297547514361258 +23558518 356 18262529069735588867 +23559900 14 18409450293496277602 +25147074 1 18267870471279486426 +2748010 2 18264499403173235506 +2871803 45 18412823577415269461 +34934 24 18341603858656738531 +352729 6 18191600833248699650 +4028521 119 18334856117273980735 +4072396 5 18189596341820044722 +5104073 3 18338522932765609915 +57005193 9 18335975445522313555 +57096353 35 18412831291192338039 +58051976 378 18411140238314563894 +69090 78 17917992810626465262 +7364860 26 18269840831093806394 +9709674 26 18340216189051737662 + +> +343.6 +8.06 +2.25 +1.02 +1.93 +0.06 +-0.2 +-0.45 +-2.59 +-1.08 +0.21 +0.27 +-0.11 +-0.31 + +> +710.372 + +> +198.6 + +> +2 +5 +10 + +$$$$ +6291 + -OEChem-09031415243D + + 49 52 0 1 0 0 0 0 0999 V2000 + -4.9057 0.9012 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9913 -0.0683 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5327 0.4318 -0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9058 -0.7710 0.1517 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4064 -0.9117 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0343 0.2399 -0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3199 0.3749 0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8437 1.7137 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8297 -1.9319 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3116 1.6493 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2283 -1.2939 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2044 -2.1277 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3711 0.3661 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8326 0.2564 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6583 -2.2967 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4502 -1.0120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3708 0.6793 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6557 1.3966 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8479 -1.1057 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0438 1.2889 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6399 0.0383 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6445 1.0362 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7404 1.1464 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0108 -0.6176 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2400 -1.0369 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1600 0.4487 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0524 1.8784 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2318 2.5919 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8221 -2.7094 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5362 -2.4019 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0368 1.7248 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0952 2.5460 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6672 -1.5686 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9025 -1.6905 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3442 -3.0444 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1488 -2.0020 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3266 0.3427 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8533 -0.5146 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8235 1.2470 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6843 -2.7115 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1374 -3.0256 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8140 0.6027 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2345 2.3935 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3202 -2.0835 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5957 2.2229 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8863 1.3527 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6363 1.6946 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4883 1.7637 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7964 0.8738 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 42 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 22 3 0 0 0 0 + 18 20 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 +M END +> +6291 + +> +0.6 + +> +1 + +> +19 +1 -0.68 +14 -0.14 +15 0.14 +16 -0.14 +17 -0.2 +18 -0.15 +19 -0.15 +2 -0.36 +20 -0.15 +21 0.08 +22 -0.18 +23 0.28 +42 0.4 +43 0.15 +44 0.15 +45 0.15 +46 0.18 +6 0.48 +7 0.14 + +> +2.4 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 22 hydrophobe +5 3 4 6 9 11 rings +6 14 16 18 19 20 21 rings +6 3 4 5 7 8 10 rings +6 5 7 12 14 15 16 rings + +> +23 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000189300000001 + +> +87.6501 + +> +40.689 + +> +10 15 17603586361563915664 +10411042 1 17615409594169938658 +10906281 52 18268448948309854700 +11315181 36 17917991706487703640 +11578080 2 17025136441716227623 +11796584 16 14908184132055513276 +12236239 1 17704073984568585312 +12403259 415 18335691780624251228 +12403814 3 17603300441142715919 +12644460 14 18260545580977229314 +12788726 201 16988009262603415857 +128620 24 17458063750694818758 +13140716 1 18264779929141645513 +13224815 77 18409163307475159003 +14341114 328 18342458123240712786 +14765038 42 18270415926549765248 +14790565 3 18339085981524753784 +15163728 17 15481005419377343721 +15183329 4 18410012109931838510 +15196674 1 18409445899333361534 +15209289 33 18413671331034785105 +15788980 27 17748824120245073376 +1601671 61 18413389830652163490 +16945 1 18265602196129677859 +17844677 252 16128655279796370880 +18186145 218 18409724067306352750 +19489759 90 15195566793015729817 +200 152 17847059995556180418 +21033648 29 17968079937422243156 +21236236 1 18338236080200128587 +21267235 1 18338239374761687487 +21756936 100 17846787291161125489 +23198884 109 17132117939487640464 +23402539 116 18411130368579938086 +23402655 69 18202002140364768326 +23522609 53 18195274233094510864 +23536379 177 16558753399612922408 +23559900 14 18341886455015740984 +3004659 81 18261110748014664746 +335352 9 18410008840559471284 +34934 24 18335976485373891119 +350125 39 18409166632439560268 +3545911 37 18408884044390625622 +3680242 22 18335698300563766858 +4340502 62 16298386855985879106 +5104073 3 18411134779543123658 +542803 24 17632578249478015464 +59755656 215 18409167680411360030 +633830 44 18130785689738298084 +9709674 26 18410295808894928806 + +> +461.59 +12.31 +2.04 +1.2 +11.77 +0.7 +-0.04 +-3.55 +-0.76 +0.02 +-0.17 +-2.02 +-0.36 +-0.53 + +> +1000.428 + +> +252 + +> +2 +5 +10 + +$$$$ +6249 + -OEChem-09031415243D + + 43 45 0 1 0 0 0 0 0999 V2000 + -0.5402 0.6609 1.0826 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1304 -2.1944 -1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7937 1.6026 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9959 -0.5119 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8502 -2.0152 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3674 -0.8786 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6507 -1.7828 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1890 -2.1792 0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3242 -0.9926 1.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1535 1.4644 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8079 0.4391 -0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6744 -2.0731 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8408 -1.8263 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9419 1.7308 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8616 2.7834 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3033 0.4262 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8202 -1.7785 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0615 -1.4271 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3056 0.0677 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7331 0.8483 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0955 0.6182 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9578 2.2249 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3202 1.9949 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7513 2.7983 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7123 -1.3276 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4777 0.5810 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7093 -3.0788 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2038 0.8051 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3722 2.3598 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8769 2.2624 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3127 3.4790 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2657 2.6302 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7881 3.2850 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7320 -1.5698 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9294 -1.7709 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7745 1.6146 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0188 -2.0218 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9951 -3.1784 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1131 0.4121 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5368 0.0230 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5138 2.8506 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9343 2.4423 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9248 3.8704 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 17 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 37 1 0 0 0 0 + 8 38 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 43 1 0 0 0 0 +M END +> +6249 + +> +0.8 + +> +5 +29 +23 +19 +28 +6 +25 +12 +20 +3 +2 +16 +26 +13 +1 +27 +22 +18 +24 +8 +17 +10 +9 +30 +7 +15 +21 +4 +14 +11 + +> +31 +1 -0.45 +10 0.23 +11 0.36 +12 0.28 +13 0.58 +16 0.66 +17 0.57 +18 0.47 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.65 +34 0.37 +36 0.5 +37 0.36 +38 0.36 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +5 -0.57 +6 -0.59 +7 -0.65 +8 -0.99 +9 0.44 + +> +5.8 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 donor +1 8 cation +1 8 donor +3 10 14 15 hydrophobe +3 3 4 16 anion +6 19 20 21 22 23 24 rings +7 1 6 9 10 11 12 13 rings + +> +24 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000186900000005 + +> +65.7104 + +> +55.876 + +> +10366900 7 16878798092737037922 +10498660 4 18271529817986510484 +10673678 19 18195519291454852525 +11370993 70 18408882962349355132 +11640471 11 18410860975135299146 +12403260 363 18339358548417039032 +12788726 201 17346888827476384865 +13224815 77 18337400430109299824 +13583140 156 17750244603685527195 +13617811 41 18339629149339240889 +14251764 38 18188771622174272653 +14787075 74 18335986480090207059 +14790565 3 18200884963832241265 +17492 89 18412265055943434830 +20715895 44 18264197011969881981 +21033648 29 16950562134566321581 +21623110 236 18411989065823908537 +21864079 5 18336549421136701670 +22149856 69 18271536355755209731 +22749437 52 18335985371661278460 +23227448 37 18409165554001563343 +235170 7 16271379637403358844 +23557571 272 17916585500135967734 +23559900 14 18343299237115251274 +345986 75 16737465653334232114 +4340502 62 17458348554941383195 +469060 322 17901971942498527121 +474 4 18114464543472730410 +5048184 11 18336558204266194612 +526903 126 18338801237739944136 +5895379 119 17844819087995952928 +6034566 193 17463153553292641332 +6328613 192 18188498007995054780 +9981440 41 18048875492748290010 + +> +459.34 +9.38 +3.29 +1.38 +0.3 +0.3 +-0.08 +3.75 +0.9 +-1.4 +0.19 +0.23 +0.07 +-1.14 + +> +967.077 + +> +260.6 + +> +2 +5 +10 + +$$$$ +6231 + -OEChem-09031415243D + + 48 51 0 1 0 0 0 0 0999 V2000 + 4.5959 -0.7501 -1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0012 -0.4266 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2293 -0.3456 -0.6311 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5803 0.7856 0.2017 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0788 0.9124 -0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6108 -0.4198 0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7255 -0.1596 -0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5555 -1.6776 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4824 1.9866 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0208 -1.6167 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8934 1.3838 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5701 2.0742 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0785 -0.1565 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1321 -0.3270 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0423 2.1872 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7705 0.8641 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8983 -1.6316 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0557 -0.7113 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2632 1.0052 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3747 -1.4907 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9575 -0.3258 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3246 -1.1601 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6895 0.5511 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0896 1.0882 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4033 -0.5885 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7677 -1.9359 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9520 -2.4995 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4543 2.7061 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1866 2.5180 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2557 -1.5766 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3817 -2.5621 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3402 1.7406 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5514 1.7260 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0672 3.0211 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4870 1.9194 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5564 0.7599 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5395 -0.9929 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0364 -0.1155 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1118 2.6866 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5458 2.8356 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7999 -2.0968 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4548 -2.3175 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3872 -1.6989 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6924 1.4889 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4782 1.6191 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5173 -1.3108 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9137 -2.4067 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5622 -1.5582 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 43 1 0 0 0 0 + 2 21 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 3 0 0 0 0 + 19 21 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 22 48 1 0 0 0 0 +M END +> +6231 + +> +0.6 + +> +1 + +> +15 +1 -0.68 +14 -0.28 +15 0.14 +16 -0.28 +17 0.14 +18 -0.2 +19 0.2 +2 -0.57 +20 0.06 +21 0.45 +22 -0.18 +43 0.4 +48 0.18 +6 0.14 +7 0.48 + +> +2 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 22 hydrophobe +5 3 4 7 9 11 rings +6 14 16 17 19 20 21 rings +6 3 4 5 6 8 10 rings +6 5 6 12 14 15 16 rings + +> +22 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0000185700000001 + +> +58.3194 + +> +40.686 + +> +10 15 18201143448196812608 +10062212 137 18408880750483265931 +10447042 23 18408876356541603751 +10759866 29 18041850630968941036 +11132069 177 17774999106882911950 +11578080 2 17604966214207729844 +11796584 16 17749389264932629971 +12107183 9 17610892396791225120 +12166972 35 17894633677557177397 +12236239 1 17967534554285384690 +12403259 226 18339642239882282612 +12403260 363 18409163285979424841 +12553582 1 18339662078430622881 +12633257 1 18337958887242333409 +12670546 56 17676763206218641616 +12788726 201 18341902886990936056 +12839892 36 18340191995416583074 +128620 24 17274824640536614509 +13134695 92 15936418831739016238 +13140716 1 18197770201434418410 +13224815 77 18413114965266280481 +13533116 47 17821722810677075402 +13583140 156 17458637747214792753 +13862211 1 18412820296545824643 +14178342 30 18126848183912046000 +14252887 29 17274831233042460172 +15183329 4 18341890759131939349 +15196674 1 18412549829306484569 +15375358 24 18343587347789917583 +15788980 27 16950282910300192603 +15880784 105 16272204189424639199 +16752209 62 18411145701291463706 +16945 1 18268444450746002776 +17349148 13 18408040693360547139 +17492 89 18408043991880483562 +17862501 102 18334570209653585424 +18222031 100 18131069346189103884 +18681886 176 18341617040533725820 +200 152 17846500340037931825 +20028762 73 18202558492721591591 +20261772 1 17775283884715788951 +20645477 70 18130793360317735055 +20715895 44 18044647595482749125 +21033648 29 17131255867016911914 +21069387 34 17095244687695307040 +21267235 1 18340780298999412463 +22079108 93 14907887314727750158 +23402539 116 18343578559975450943 +23557571 272 17988934322815457685 +23559900 14 18199754639728996006 +2871803 45 18411421708875013853 +3004659 81 18334296465496740012 +3286 77 18187078442981082116 +335352 9 18339929224958597373 +34934 24 18197212766598780584 +351380 180 18412263943166044487 +3680242 22 18337112259246803203 +4072396 5 18411689972390215579 +439807 62 17676490605604980795 +465052 167 18334297569604353354 +474 4 17315086682325565276 +5104073 3 18410578409442787009 +5283173 99 18261383404938551781 +5374978 207 18413105078288520984 +542803 24 14345793855516606703 +59755656 215 18339931424277999222 +6913067 236 17703774930106044391 +8509985 295 18335130995075436202 +9709674 26 18270410399259248759 + +> +441.01 +10.54 +2.07 +1.27 +6.66 +0.57 +0.05 +-2.32 +-0.44 +0.22 +-0.33 +-1.65 +-0.36 +-0.48 + +> +948.872 + +> +241 + +> +2 +5 +10 + +$$$$ +6230 + -OEChem-09031415243D + + 48 51 0 1 0 0 0 0 0999 V2000 + 4.6613 -0.6933 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5179 -0.8407 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4363 0.7693 0.2466 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2400 -0.2344 -0.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0468 1.0605 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7593 -0.2815 -0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4645 -1.5644 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6015 -0.2271 0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4067 1.9313 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0229 -1.3800 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1614 0.0046 -1.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8011 1.2732 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7098 2.1194 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4654 0.2387 -2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1339 2.3403 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8446 1.0164 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0585 -1.2180 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5896 -1.0322 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7096 -1.7292 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9319 0.7540 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4895 -0.6198 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5803 -1.6869 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2721 0.3334 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1472 1.4684 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8943 -0.6475 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3987 -2.0063 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9858 -2.2973 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1976 2.4841 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3528 2.6434 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0287 -1.1614 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4876 -2.3430 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0138 0.4711 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4662 1.7625 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2561 1.4166 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1721 3.0743 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7488 1.8082 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0430 1.1666 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0153 -0.5193 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5319 0.4170 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1072 2.8041 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6564 3.0396 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5189 -2.0259 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8559 -0.9202 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4479 -1.6004 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9672 -2.1126 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4024 -2.5405 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3883 1.5001 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5712 -2.2678 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 44 1 0 0 0 0 + 2 21 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 19 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 22 3 0 0 0 0 + 19 21 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 47 1 0 0 0 0 + 22 48 1 0 0 0 0 +M END +> +6230 + +> +0.6 + +> +1 +2 + +> +14 +1 -0.68 +11 0.14 +15 0.14 +16 -0.28 +18 -0.2 +19 0.06 +2 -0.57 +20 -0.14 +21 0.49 +22 -0.18 +44 0.4 +47 0.15 +48 0.18 +8 0.48 + +> +1.8 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 22 hydrophobe +5 3 4 8 9 12 rings +6 11 16 17 19 20 21 rings +6 3 4 5 6 7 10 rings +6 5 6 11 13 15 16 rings + +> +22 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0000185600000001 + +> +63.8962 + +> +40.708 + +> +11089746 13 14476961160008569995 +11132069 177 17846773005735953781 +11552529 35 17131548478849608775 +11796584 16 16370999750587908515 +12236239 1 18113625551892492972 +12403259 415 17561079186035808592 +12403814 3 18272367581881302341 +12553582 1 18342173371340975591 +12633257 1 17774713242591841945 +12892183 10 18261377924322307536 +13009979 54 18188493450374850924 +13140716 1 18128816524299919719 +13224815 77 18413668023883632309 +13533116 47 17895188883632056995 +13583140 156 18041539404337091708 +13675066 3 17275103920600433533 +14081887 123 17846490401235598435 +14178342 30 17984986998820437600 +14223421 5 18342177704810093901 +14341114 176 18410862070125099888 +14787075 74 18045498874774009468 +14790565 3 17693378158323498816 +15196674 1 18272932747362745189 +15375462 189 18335978735456485529 +16945 1 18200589194396923076 +17349148 13 18260547826928574423 +17492 89 18262516983482074099 +1813 80 18040444308378898885 +18186145 218 16845572006834092790 +19862831 5 8286204946129922413 +200 152 14345794972345110765 +20028762 73 17845090852147521375 +20261772 1 18130790074699492687 +20739085 24 18341623658255727429 +21033648 29 17059766715705102801 +21069387 34 16950285065877935720 +21267235 1 18343030990168086711 +21421861 104 18337394842103861202 +22182313 1 17844814680758270213 +23503953 91 17632295700785770193 +23557571 272 17917998239238300117 +23559900 14 18057608668319928894 +2748010 2 17771062692284002996 +2838139 119 14188467924128246003 +312423 11 18187936049065586188 +33382 64 17095530604042936699 +3472631 163 13614249153232602795 +4340502 62 17749387118234380568 +465052 167 18408892844810588547 +474 4 14188989229477592370 +5104073 3 18341327816729385592 +7064713 232 17489872652620823307 +7097593 13 17901374598342030130 + +> +441.01 +9.41 +2.14 +1.55 +3.93 +0.62 +-0.21 +-2.72 +-3.43 +0.25 +-0.35 +-1.05 +-0.7 +-0.56 + +> +949.149 + +> +240.1 + +> +2 +5 +10 + +$$$$ +6197 + -OEChem-09031415243D + + 43 44 0 1 0 0 0 0 0999 V2000 + -0.4952 0.9739 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4809 2.1301 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5406 -2.1770 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3241 2.0439 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9111 -0.0645 1.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4294 -0.0171 0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1221 -1.9339 -0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8220 -1.3102 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1844 0.5948 -0.5076 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9298 0.3979 0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2627 -0.9050 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6075 0.9540 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9732 -0.4036 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2255 0.1751 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9419 -2.5437 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0664 1.4051 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3653 -0.8370 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7077 1.4459 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9775 -1.1103 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3172 1.1816 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2102 -0.2291 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9655 -1.1233 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0436 -2.0736 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3960 -2.7576 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0682 1.5021 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7942 0.2044 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1742 -1.3477 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4840 -0.6786 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1825 -0.7401 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7193 -1.2909 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9747 0.4329 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1602 -3.3108 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6645 -1.8003 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8694 -3.0229 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8483 2.3270 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2193 1.6758 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0052 0.9968 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1678 -0.4636 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0142 -1.7854 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9321 2.2091 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5032 1.8998 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4742 0.1842 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3385 -0.2385 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 42 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 19 2 0 0 0 0 + 4 20 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 43 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 +M END +> +6197 + +> +0.6 + +> +8 +18 +20 +25 +4 +2 +16 +5 +9 +15 +22 +7 +21 +12 +14 +24 +6 +10 +19 +13 +3 +1 +23 +17 +11 + +> +15 +1 -0.68 +10 0.06 +12 0.45 +17 0.06 +18 0.06 +19 0.57 +2 -0.57 +20 0.57 +3 -0.57 +4 -0.57 +42 0.4 +43 0.37 +5 -0.49 +6 0.06 +9 0.28 + +> +4.8 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +6 5 14 17 18 19 20 rings +6 6 7 8 10 11 12 rings + +> +20 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000183500000008 + +> +41.3914 + +> +40.601 + +> +10366900 7 18272658951818980982 +11045977 3 18344146985885593320 +11132069 177 18410014347113882269 +11370993 144 18342175544420386401 +11405975 8 18342179959630923155 +11543360 7 8286201651652473670 +11615757 297 16200158736953145947 +12346177 29 18333443240521490735 +12507560 40 18201441414650369053 +12553582 1 16660361480658686182 +12596599 1 17458623470801419243 +12633257 1 18200887174943404257 +12670546 56 18412820300650738495 +12707595 3 15068620504692802836 +128620 24 10879989159794635791 +12892183 10 18268147741462329335 +13004483 165 17414694751936903623 +13224815 77 18187928421161327566 +13533116 47 18411133641129265699 +13583140 156 18059570338417857128 +13675066 3 18410858784696755415 +14178342 30 18188208809548534555 +14251758 9 17749384820163172109 +14289901 80 18198905996713438410 +14341114 176 18341055142361956528 +14420673 8 18192999205833912306 +14866123 147 16256186181946126830 +15295992 7 17917425415044295601 +15375358 24 17846503621319028287 +16752209 62 16370991975958565572 +17492 89 18116160041579079947 +17804303 29 18410583859371007207 +1813 80 16950285104611737084 +19050596 39 18411419518188439751 +20281475 54 18113341941721125670 +20681677 76 18201711898806080961 +20775530 9 17026255723664426050 +21065198 57 18342457049414349840 +21065199 12 18342174509385963698 +22169311 14 18342455924396655828 +22646028 1 18040437689391079711 +22646028 28 17967813877088062006 +23402539 116 18341610379039515069 +23503953 91 18187644729913102189 +23559900 14 18341061760785214652 +2838139 119 13684358322451050659 +3286 77 18411697677951570902 +351380 180 17988922232630173465 +42 15 18409449159223854894 +49207404 50 18131071592657459768 +5104073 3 18343308084658029043 +5374978 207 18272372009433311355 +5924683 9 18201713003240573255 +633830 44 16588311596023848573 +9709674 26 18342184349214723895 +9981440 41 17106234585609888461 + +> +383.13 +10.26 +2.31 +1.28 +0.41 +0.53 +-0.03 +0.86 +-2.6 +-0.66 +-0.62 +0.83 +-0.17 +0.72 + +> +787.213 + +> +217.4 + +> +2 +5 +10 + +$$$$ +6185 + -OEChem-09031415243D + + 61 65 0 1 0 0 0 0 0999 V2000 + 1.8483 1.2417 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5541 1.0020 -1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0459 0.5901 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3827 -2.1000 -2.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1735 -0.5722 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5046 1.6617 -0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0091 0.4659 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4296 0.4718 -0.5462 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6070 -0.9536 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4084 -0.4849 0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8411 -0.4822 -0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3944 0.9781 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8238 -0.6957 1.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5886 -1.8648 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7908 -1.8929 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1391 1.1019 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0005 1.9000 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3863 1.9334 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3548 0.4427 2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8555 -1.3637 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0175 -1.6359 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8166 1.5411 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2268 -0.7975 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7637 0.6256 1.5890 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7485 -1.1056 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1132 -0.3205 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1243 -1.3351 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5114 0.9002 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8294 0.7486 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3327 0.1316 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5191 -0.1080 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0280 -1.5815 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4605 -1.5471 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9793 -2.8894 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7252 -2.3767 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4278 -2.5325 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2567 0.9244 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2889 2.1862 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3380 2.5430 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0434 2.3438 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7737 2.9606 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3014 1.6967 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1232 1.1784 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0323 0.0164 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4802 -2.3849 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7838 -1.4882 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1586 -1.7765 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7507 -1.0574 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4470 -2.6258 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3232 2.5033 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9357 1.7285 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9872 -1.4483 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3545 -0.8211 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9143 1.0301 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7243 0.9231 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0874 -0.6124 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8012 0.1028 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5240 -1.8491 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7644 -2.0700 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0242 1.8502 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9357 0.3585 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 55 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 57 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 61 1 0 0 0 0 + 4 25 2 0 0 0 0 + 5 27 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 29 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 56 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 2 0 0 0 0 + 27 58 1 0 0 0 0 + 27 59 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 60 1 0 0 0 0 +M END +> +6185 + +> +0.8 + +> +3 +1 +5 +2 +4 + +> +21 +1 -0.68 +11 0.06 +12 0.28 +13 0.14 +2 -0.68 +24 0.28 +25 0.45 +26 -0.28 +27 0.42 +28 -0.14 +29 0.71 +3 -0.68 +4 -0.57 +5 -0.43 +55 0.4 +56 0.06 +57 0.4 +6 -0.57 +60 0.15 +61 0.4 +7 0.28 + +> +4.6 + +> +13 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 6 acceptor +5 5 26 27 28 29 rings +5 7 9 13 16 19 rings +6 11 12 20 22 23 24 rings +6 7 8 9 10 14 15 rings +6 8 10 11 12 17 18 rings + +> +29 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000182900000003 + +> +102.2284 + +> +66.213 + +> +10 15 17531249487124630088 +10165383 225 17846224332602042523 +10366900 7 18201142291985524081 +11552529 35 17130971217949041295 +11578080 2 14924768000953774487 +11796584 16 16272208600656830334 +12166972 35 13038893448141876817 +12236239 1 18412829087810817921 +12293681 4 16773804688192488057 +12553582 1 18114731694443566537 +12596602 18 16515684433725559168 +12616971 3 18336538348959068930 +12633257 1 17774996882332368059 +12788726 201 18200031725318001328 +128620 24 15430034340250185616 +13224815 77 18334286565918863115 +13583140 156 15791999117175030167 +13631057 29 15864642785486469467 +13726171 33 18114464440199395344 +13782708 43 15482097405705576151 +13914758 101 12463299059519581283 +14251758 9 14333414445567596848 +14341114 176 17894354354026603416 +14790565 3 18334019380367392156 +14840074 17 18407477769097854333 +14856354 85 17560805454389280260 +14955137 171 18261405450330338052 +15183329 4 15769782329711321488 +15209289 33 18341890809532025075 +15238133 3 17203339883462068953 +15788980 27 18261107461420184470 +1601671 61 17989487407698238754 +17349148 13 8070023397956245442 +17857418 61 10735884950304203980 +19377110 9 13623527943900306344 +19489759 90 14189575221740522387 +200 152 11818998491554114123 +21033648 29 18338220609770100872 +22079108 93 16153714245426745032 +23198884 109 16988842770043087545 +23402539 116 18260824899901098678 +23522609 53 18199210488789907352 +23559900 14 17631717374570075544 +350125 39 18334861631901537201 +4325135 7 16588032307153849608 +4340502 62 15285358423072545704 +5104073 3 17967807198762180992 +542803 24 18343865511204210418 +59755656 520 17561361769377741359 +633830 44 16630230485786675296 +6913067 236 13118000024263352704 + +> +561.59 +12.91 +2.02 +1.68 +9.81 +0.09 +-0.03 +-2.34 +-0.02 +-0.44 +0.47 +-1.38 +0.18 +-0.47 + +> +1226.169 + +> +302 + +> +2 +5 +10 + +$$$$ +6167 + -OEChem-09031415243D + + 54 56 0 1 0 0 0 0 0999 V2000 + 0.7092 1.9623 -1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4256 2.1447 -1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7162 0.8080 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2518 1.7036 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5548 -0.2932 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4033 -4.5911 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3003 -2.2662 -0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7267 -2.1190 0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1505 -2.2386 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4547 -0.9813 2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5486 -0.8614 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2402 -0.1318 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5748 0.5577 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9076 0.4424 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3200 1.3180 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6336 -0.0363 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7705 -1.0390 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5636 1.5994 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7067 1.4051 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3615 0.7310 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7829 -0.0364 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7730 -3.4949 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9799 1.8511 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9633 1.1971 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8158 -3.3625 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5755 1.2372 -2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6437 3.5157 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4875 -0.1739 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9413 1.1523 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3723 -3.0014 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6126 -3.0285 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9473 -2.5888 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3396 -0.3689 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0856 -1.2833 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6816 -1.4372 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1556 -0.5659 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0990 -2.0546 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9919 2.5019 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2423 2.7551 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5936 -2.6592 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3474 -3.0029 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2779 -4.3355 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0865 0.3762 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5524 0.9049 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1339 1.9032 -3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2248 3.9699 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6910 4.0477 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2102 3.6061 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5455 0.0258 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2485 -1.1767 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3094 -0.1173 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0221 0.0627 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4622 1.4213 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9552 1.5637 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 22 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 18 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 28 50 1 0 0 0 0 + 28 51 1 0 0 0 0 + 29 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 29 54 1 0 0 0 0 +M END +> +6167 + +> +0.8 + +> +1 +12 +20 +21 +9 +10 +19 +2 +14 +13 +4 +8 +3 +6 +18 +15 +5 +7 +17 +11 +16 + +> +33 +1 -0.36 +10 0.14 +11 -0.14 +12 -0.14 +13 0.03 +14 -0.03 +15 0.08 +16 -0.15 +17 -0.14 +18 -0.15 +19 0.08 +2 -0.36 +20 0.08 +21 0.54 +22 0.57 +23 -0.15 +24 0.09 +25 0.06 +26 0.28 +27 0.28 +28 0.28 +29 0.28 +3 -0.36 +35 0.37 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.36 +5 -0.57 +6 -0.57 +7 -0.73 +8 0.44 + +> +6.6 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +6 12 13 15 16 19 20 rings +7 11 14 17 18 21 23 24 rings +7 8 9 10 11 12 13 14 rings + +> +29 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000181700000001 + +> +134.9986 + +> +50.78 + +> +11112662 9 18408881841304517966 +11370993 70 18201434805260241910 +11488393 25 17975680706796947090 +12236239 1 18334853922372093513 +12422481 6 17978480093545066978 +12788726 201 17687174705319114466 +13140716 1 17458904972281527232 +133893 2 17912671036750905027 +13583140 156 17272003466147682968 +14955137 171 17895204280810224945 +1813 80 17834394519189692707 +18681886 176 18339631330691588600 +20691752 17 17897167922720252259 +20775438 99 16331558288235343431 +21033648 144 18114175393184331445 +22149856 69 18270420317351410505 +22182313 1 17899973838267126077 +23366157 5 18265894649264739419 +23419403 2 17613771051329424923 +23559900 14 18202283606804460784 +23598288 3 18046630285176952626 +38695281 34 18341609296164554143 +4017518 198 17989208136710541774 +404807 14 16908646367984009766 +474 4 18259982656877806129 +5081480 168 17910957937768772605 +5265222 85 18271532009052905828 +59755656 215 18268993089852634653 +6287921 2 18198617731747120559 + +> +556.61 +8.89 +3.95 +2 +5.69 +3.72 +-0.16 +-6.51 +0.5 +-2.37 +-1.91 +-0.56 +0.54 +-0.59 + +> +1188.993 + +> +305.7 + +> +2 +5 +10 + +$$$$ +6166 + -OEChem-09031415243D + + 54 57 0 1 0 0 0 0 0999 V2000 + 5.2407 0.2480 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3202 -0.5516 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1796 -2.0595 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1102 1.1130 0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0494 -0.0147 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2799 1.0444 -0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9342 -0.3255 0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3931 -0.4800 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3290 0.3819 0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4300 -1.3519 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0036 -1.5200 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9496 2.3730 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1734 2.1968 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3743 1.9207 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2160 0.7683 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2985 -0.0177 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5642 2.1049 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0437 -1.7396 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3895 -0.6473 -2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5814 -0.2621 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5532 -1.8018 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4657 0.7322 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1938 -0.5468 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9808 -1.5646 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9615 1.0024 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1806 1.1313 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0360 -0.3261 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2279 0.1287 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3919 -1.4190 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0426 -2.1926 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0581 -1.6746 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4072 -2.4440 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6138 3.1901 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9148 2.7324 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7294 3.1595 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2516 2.1879 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0859 2.2991 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6703 2.3479 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7955 0.8940 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9327 -0.8642 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3759 -0.1118 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4970 2.2582 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1740 2.9298 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8256 -1.7543 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6093 -2.6561 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8215 0.1418 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9549 -1.6065 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4057 -0.6162 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9439 -2.6562 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8385 -1.9272 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0122 1.6373 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1986 -2.3146 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1484 -1.3868 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9974 -2.2882 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 2 0 0 0 0 + 2 23 2 0 0 0 0 + 3 24 1 0 0 0 0 + 3 54 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 22 2 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 24 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 +M END +> +6166 + +> +0.6 + +> +1 +4 +6 +5 +3 +2 + +> +14 +1 -0.57 +15 -0.28 +17 0.14 +2 -0.57 +20 0.45 +21 0.06 +22 -0.14 +23 0.49 +24 0.34 +3 -0.68 +51 0.15 +54 0.4 +8 0.14 +9 0.06 + +> +3.8 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +5 4 5 9 12 14 rings +6 4 5 6 7 10 11 rings +6 6 7 8 13 15 17 rings +6 8 15 18 21 22 23 rings + +> +24 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +20 + +> +0000181600000001 + +> +67.2621 + +> +40.7 + +> +10366900 7 13262397760683411285 +11405975 8 18201997767534010906 +11578080 2 16662881419776543535 +12166972 35 17749113292030129796 +12236239 1 17821732714887275868 +12403259 226 18410284830963840408 +12403259 415 18260539052252451124 +12422481 6 17988647380398081495 +12553582 1 18339066146937980241 +12616971 3 17989200477522238078 +12633257 1 16988562450207026521 +12788726 201 17774457047877759624 +13140716 1 18269272533473286067 +13224815 77 18411695530230721381 +13288520 33 18410011005360099100 +13533116 47 18261110768851237130 +13675066 3 18059850705314149912 +13862211 1 18412541024729074831 +14251764 18 18334855022569153026 +14341114 176 18408605872328252632 +15042514 8 18267585710848486160 +15196674 1 18411697724795544329 +15209289 33 18334855021730383035 +15788980 27 18260264144285614231 +17349148 13 17822011990977803018 +1813 80 17458621259051705797 +18186145 218 18115294678756680604 +19141452 34 17775287209548048703 +19591789 44 18411415145964661874 +200 152 12829482671556097849 +20028762 73 18202277034914265454 +20261772 1 18201717387979649887 +21150785 3 17095815364959960662 +21267235 1 18409736144437949554 +21279426 13 18337668595008584524 +21682296 61 18200599077370326774 +21792934 111 18411132529486857169 +221490 88 18409448124369066184 +22182313 1 17773604823085999332 +22950370 63 18408042930901442800 +23402539 116 18342731918720900902 +23503953 91 16702018716281166228 +23522609 53 18121251793980803444 +23557571 272 18272658926065280669 +23559900 14 18409440418749578048 +296302 2 10592046868732656205 +3004659 81 18187647973626228026 +335352 9 18411134702144157893 +350125 39 18410294704940367784 +4214541 1 18410009905838188209 +4340502 62 14908186364884541055 +465052 167 18341615897993290822 +5104073 3 18272088326743373001 +59755656 215 18261672584437770559 +7495541 125 18412263952178251704 +9709674 26 18264487458642208803 + +> +476.3 +12.18 +2.31 +1.06 +1.47 +0.56 +-0.45 +-5.18 +2.7 +0.59 +0.25 +-0.15 +-0.14 +-0.09 + +> +1018.833 + +> +262 + +> +2 +5 +10 + +$$$$ +6127 + -OEChem-09031415243D + + 45 47 0 0 0 0 0 0 0999 V2000 + -3.6762 -0.0188 0.1242 N 0 3 0 0 0 0 0 0 0 0 0 0 + -2.8261 1.2512 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8122 -1.2754 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6103 1.2508 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5966 -1.2806 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8083 -0.0090 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3864 -0.0365 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7605 -0.0137 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5034 0.0008 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1869 -1.2646 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1673 1.2765 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2708 -1.8859 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7424 1.9028 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7716 -1.8811 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2418 1.8981 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9307 -3.1070 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3834 3.1338 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4313 -3.1024 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8828 3.1293 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5108 -3.7153 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4536 3.7470 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5093 1.2879 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4751 2.1109 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4517 -2.1462 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4949 -1.2873 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0632 2.1772 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9305 1.3224 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9158 -1.3769 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 -2.1968 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0134 0.8574 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6505 -0.0405 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0033 -0.9386 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3661 -0.9178 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2734 -0.0010 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3760 0.8814 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8231 -1.4276 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6967 1.4405 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7190 -1.4190 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8014 1.4324 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9922 -3.5846 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8275 3.6153 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8828 -3.5764 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9371 3.6072 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0244 -4.6663 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9524 4.7057 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 38 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 39 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 40 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 45 1 0 0 0 0 +M CHG 1 1 1 +M END +> +6127 + +> +0.6 + +> +1 + +> +31 +1 -1.01 +10 0.03 +11 0.03 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.5 +20 -0.15 +21 -0.15 +3 0.5 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.14 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +5 0.14 +6 -0.28 +7 0.5 +8 0.5 +9 -0.06 + +> +3 + +> +4 +1 1 cation +6 1 2 3 4 5 6 rings +6 10 12 14 16 18 20 rings +6 11 13 15 17 19 21 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000017EF00000001 + +> +75.9088 + +> +20.297 + +> +10162869 55 17407402435084032561 +11578080 2 17242437340176959468 +121448 382 17622142986223878301 +12160290 23 16971660426820801150 +12532896 13 17908986852506613412 +12549972 3 17894917274691058297 +12553582 1 18121223069545034687 +12707595 3 18263646160876081727 +12788726 201 17182771078780390067 +13134695 92 18267574715700040519 +13140716 1 18266457800722310608 +13149001 5 17684057229040031541 +133893 2 18193526021931521431 +13533116 47 18411428319700211787 +136203 1 17330553146840617626 +13681431 1 18339918199930457510 +13878862 14 18338508644132809765 +13955234 65 18410864282497377449 +14022347 108 17621061771309861279 +14178342 30 18120380015025448659 +14223421 5 18335986458382657567 +14787075 74 18260838051307730318 +14955137 171 18342739615898420274 +15042514 8 17039510765538159882 +15309172 13 18047748496997434917 +15842332 3 17846494847012130919 +15906896 17 17326607502309776002 +16752209 62 16966313501701196710 +17868525 174 18192717731178669593 +1813 80 18055920896280477031 +19591789 44 18122911090439239102 +20510252 161 17259328978495838218 +20567600 347 18121497114011701291 +20600515 1 17693945093995365252 +21120745 212 17764609628950658918 +21304303 282 17046783957461682492 +21524375 3 18124590044552428244 +21731228 192 18049717717885221000 +22112679 90 17837232380117153268 +2255824 54 18410858758816357439 +22907989 373 17401205569566709166 +22956985 138 18114729517180536850 +23366157 5 18334576845509939301 +23419403 2 17681515244197864156 +23557571 272 17907291053806307614 +23558518 356 17834947956075071510 +23559900 14 18335129861605009471 +2748010 2 17979050718330238692 +283562 15 17620751026342330159 +3091708 16 9327516111954022498 +31174 14 18408887309045811975 +4175511 71 18197221338931263363 +43471831 8 18194115454806023439 +4409770 3 17181084423653702221 +458136 41 18265348367936683329 +58807428 26 18194956572485010144 +6049 1 17967534532910781821 +6138700 20 18410581669971563758 +633830 44 17914909857374303933 +6442390 28 17906749342011860913 +6786 2 17976278029362556106 +70251023 43 18338790110271126735 +7364860 26 18413670214264101806 +7615 1 17846773001968533061 +81228 2 17404577771470381124 +84936 182 18271815682235422001 +90316 7 17762616192240588683 +9841814 1 18335417907507435803 +9981440 41 18122613118609228681 + +> +427.19 +6.27 +4.98 +1.36 +9.98 +0.16 +-0.13 +-0.19 +-0.21 +-7.74 +-0.59 +-0.22 +0 +0 + +> +914.157 + +> +237 + +> +2 +5 +10 + +$$$$ +6103 + -OEChem-09031415243D + + 16 17 0 0 0 0 0 0 0999 V2000 + 3.7866 0.8199 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7258 -0.9971 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4260 1.2494 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6308 0.2874 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2030 0.6235 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3825 -0.7519 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1020 1.1366 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6471 -1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2784 0.2482 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1682 0.2255 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9427 -1.1566 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2730 2.2086 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4618 -2.7516 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7835 -1.8477 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1910 -0.5586 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1411 1.1644 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 14 1 0 0 0 0 +M END +> +6103 + +> +0.4 + +> +1 + +> +16 +1 -0.18 +10 0.18 +11 -0.15 +12 0.15 +13 0.15 +14 0.15 +15 0.4 +16 0.4 +2 -0.28 +3 -0.57 +4 -0.88 +5 0.23 +6 0.14 +7 -0.15 +8 -0.15 +9 0.56 + +> +0 + +> +4 +1 4 donor +3 3 4 9 cation +5 2 3 5 6 9 rings +6 5 6 7 8 10 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000017D700000001 + +> +16.67 + +> +20.415 + +> +10219947 1 18260550021767470044 +11471102 20 18410569548867082861 +12897270 3 18411138030353201036 +12932764 1 14045453397876864469 +13380535 76 18409729577570376730 +14325111 11 18410573972329995680 +15775835 57 18342177782145820244 +16945 1 18410855464438966336 +193761 8 17834395618711362852 +20645477 70 18267860597719748951 +20871998 184 18056766652592435542 +21040471 1 18338799017468640226 +23235685 24 18409724084354418016 +23402655 69 18341317904667390197 +23463225 33 18334008363997375858 +23552423 10 18191589653079523878 +2748010 2 18193275182972071388 +369184 2 16153421770500627864 +5084963 1 18272088249407372818 +528886 8 18411132562965367314 +53812653 166 18343297106726901288 +7364860 26 18270680845039810254 + +> +212.41 +4.9 +1.49 +0.6 +0.04 +0.36 +0 +-1.36 +0 +0.35 +0 +0.07 +0 +0 + +> +459.503 + +> +119.9 + +> +2 +5 +10 + +$$$$ +6093 + -OEChem-09031415243D + + 20 21 0 0 0 0 0 0 0999 V2000 + -0.9272 1.0688 -0.0076 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7183 -1.9065 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4278 -0.5946 0.0158 O 0 5 0 0 0 0 0 0 0 0 0 0 + -3.8129 1.5126 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5860 0.2118 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8579 0.1115 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2370 -1.4223 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5170 0.2829 0.0057 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.0608 1.5843 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5572 1.5088 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6951 -0.6830 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2375 -0.1939 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1736 -0.1092 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6173 -1.3712 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5902 2.2327 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8403 1.9540 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1321 2.0759 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8325 1.8367 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7974 -0.2727 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1712 -2.3010 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 14 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 20 1 0 0 0 0 +M CHG 2 3 -1 8 1 +M END +> +6093 + +> +0.6 + +> +1 +3 +2 +4 + +> +16 +1 -0.08 +10 0.3 +11 0.69 +12 0.44 +13 0.12 +14 0.08 +19 0.37 +2 -0.57 +20 0.15 +3 -0.52 +4 -0.52 +5 -0.42 +6 -0.73 +7 -0.57 +8 0.96 +9 0.3 + +> +2.8 + +> +7 +1 2 acceptor +1 3 acceptor +1 3 anion +1 4 acceptor +1 6 donor +5 1 7 12 13 14 rings +5 5 6 9 10 11 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000017CD00000001 + +> +30.9649 + +> +35.602 + +> +10608611 8 18410008853365530773 +10980938 120 18409730664281134888 +11471102 20 18410853270079962812 +12032990 46 18408047303600266691 +12346645 6 18342458140832064734 +12932764 1 17489582419730964411 +13380535 76 18410292549130477338 +14144814 61 18410856551086882328 +14325111 11 18410293605644731973 +14415576 193 18336550516327157516 +14897335 6 18412542149778202870 +15196674 1 18410575067493791717 +15442244 35 18195810674202897320 +15536298 74 18341895182056489606 +15775835 57 18411702110030785660 +18186145 218 18342182120131491005 +200 152 17988923375033224560 +20201158 50 18411420622369646186 +20528008 55 18412260666069178297 +20645477 70 18341612581640572862 +21267235 1 18410865368718278262 +23402539 116 18201710752149936061 +23402655 69 18343299253883618501 +23463225 33 18410012108945128622 +23559900 14 18343581803214037138 +449060 50 18335985366907323380 +449060 62 18341335573656345740 +5104073 3 18410012117593086433 +69090 78 18341046397718929439 +7364860 26 18343021073790284958 +9709674 26 18411425032969250030 + +> +254.43 +7.44 +1.75 +0.58 +2.75 +0.09 +0 +-1.31 +0.1 +-0.6 +-0.01 +-0.03 +-0.02 +0.03 + +> +526.274 + +> +147.3 + +> +2 +5 +10 + +$$$$ +6083 + -OEChem-09031415243D + + 37 39 0 1 0 0 0 0 0999 V2000 + 4.4798 1.6292 0.0623 P 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0170 -0.7489 1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7355 -2.8912 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2625 -3.7185 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5092 0.4657 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6381 2.2634 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6477 0.7934 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9595 2.6141 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0832 -0.0675 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7183 2.0201 -0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2595 -1.1090 0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0643 0.4999 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6558 2.7958 -0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2271 -1.9392 -0.8354 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5341 -2.5673 -0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1975 -1.2041 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1325 -1.4814 0.4954 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0125 -0.5046 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4498 -0.0704 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6922 1.2116 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8231 1.2319 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1874 1.5024 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5533 -0.7255 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3998 -1.2418 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1695 -2.8804 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7131 -1.8615 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6894 -1.8970 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4371 0.0070 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8491 -1.0358 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8430 -3.5351 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1174 -4.0681 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3468 1.4979 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2836 -1.5038 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0036 3.5455 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6519 2.9671 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9986 3.0463 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4224 1.2765 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 20 2 0 0 0 0 + 10 21 1 0 0 0 0 + 11 19 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 2 0 0 0 0 + 13 22 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 29 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 33 1 0 0 0 0 +M END +> +6083 + +> +0.8 + +> +6 +56 +32 +2 +57 +27 +7 +39 +12 +16 +49 +24 +55 +11 +22 +40 +44 +34 +4 +13 +41 +35 +33 +15 +38 +14 +52 +50 +9 +19 +1 +23 +31 +48 +30 +10 +45 +21 +42 +46 +28 +20 +26 +3 +36 +51 +29 +58 +43 +37 +8 +59 +53 +17 +25 +47 +18 +5 +54 + +> +31 +1 1.51 +10 -0.57 +11 -0.57 +12 -0.62 +13 -0.9 +14 0.28 +15 0.28 +16 0.54 +17 0.28 +18 0.28 +19 0.11 +2 -0.56 +20 0.04 +21 0.23 +22 0.41 +23 0.47 +3 -0.68 +30 0.4 +31 0.4 +32 0.15 +33 0.15 +34 0.4 +35 0.4 +36 0.5 +37 0.5 +4 -0.68 +5 -0.55 +6 -0.77 +7 -0.77 +8 -0.7 +9 0.05 + +> +5 + +> +17 +1 13 cation +1 13 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +3 11 12 23 cation +3 9 10 20 cation +3 9 11 19 cation +4 1 6 7 8 anion +5 2 14 15 16 17 rings +5 9 10 19 20 21 rings +6 11 12 19 21 22 23 rings + +> +23 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000017C300000006 + +> +18.8068 + +> +86.926 + +> +10090160 65 18261106400426352615 +10498660 4 18412266116525400592 +10871710 139 18196648729491249519 +10906281 52 18336840732063163529 +11578080 2 16444732870969910583 +11796584 16 10807942535029504144 +12173636 292 18267861868992989358 +12403259 118 18335687326357569576 +12788726 201 17248940174483495810 +13583140 156 17242708932328919802 +14123255 52 18412542141467758668 +14341114 328 17240481442225211528 +14528608 73 18413666902986942853 +1454969 45 18340486794109683591 +14787075 74 18271804678808628339 +14790565 3 18340210781624738521 +15196674 1 18408604734072274289 +15375358 24 18266175029383031003 +15961568 22 18041000609259255197 +1813 80 13326571835244678938 +19591789 44 18123471841385287593 +21524375 3 18412267250845081698 +22113638 7 18263081187972264268 +22620623 9 16915372432217834470 +23227448 37 18127126596661398908 +23559900 14 18122620544491995571 +2838139 119 18412819209908588364 +350125 39 18336827494747337646 +474 4 18041003951028108180 +5104073 3 18189058603662313529 +67856867 119 18263637386009840034 +7064713 232 18335136535800091100 +7808743 9 18194679504820095240 +9709674 26 18051978018088343175 +9981440 41 18333733545645390530 + +> +411.19 +10.61 +3.51 +0.89 +1.88 +1.23 +0.05 +-9.03 +-0.26 +1.63 +0.43 +0.49 +0.07 +0.41 + +> +870.833 + +> +232.7 + +> +2 +5 +10 + +$$$$ +6082 + -OEChem-09031415243D + + 32 32 0 1 0 0 0 0 0999 V2000 + 1.6234 0.8272 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8263 -2.4357 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0675 1.4559 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5491 1.6775 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6141 0.2791 -0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1847 1.3070 0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1863 -0.1291 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2389 0.7650 1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1265 -1.4644 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7824 0.8579 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1032 0.4984 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4472 -1.8237 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4355 -0.8423 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3984 -3.7797 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6586 2.8071 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2742 -0.5951 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5976 2.2320 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7070 1.4900 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2345 0.5660 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8134 -0.1666 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4800 1.8838 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5466 2.0173 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1451 0.8502 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7799 -2.8433 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5815 1.7961 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4630 -1.1271 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3081 -4.1043 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0073 -3.9253 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2839 -4.4174 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5514 3.4332 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2732 2.9597 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9512 3.1368 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 12 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 21 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 +M END +> +6082 + +> +0.6 + +> +2 +38 +35 +7 +27 +23 +42 +33 +43 +20 +8 +17 +26 +32 +44 +22 +45 +31 +34 +25 +10 +41 +30 +5 +39 +12 +18 +29 +14 +36 +37 +21 +16 +9 +40 +6 +19 +15 +28 +13 +1 +3 +24 +11 +4 + +> +20 +1 -0.68 +10 -0.15 +11 0.08 +12 -0.15 +13 -0.15 +14 0.28 +15 0.28 +2 -0.36 +21 0.15 +22 0.36 +23 0.36 +24 0.15 +25 0.4 +26 0.15 +3 -0.36 +4 -0.99 +5 0.42 +6 0.27 +7 -0.14 +9 0.08 + +> +4 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 cation +1 4 donor +6 7 9 10 11 12 13 rings + +> +15 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000017C200000002 + +> +52.6678 + +> +35.524 + +> +1 1 18338799992125627287 +13132413 78 16973363565821396584 +13294875 104 18128810833568492424 +13380537 58 18338802333104349604 +13538477 17 17755297117223342446 +13839132 238 18342741835900867356 +14614273 12 18334287682847906061 +14648413 74 18121221982933704571 +14817 1 12382699424117411080 +15042514 8 17976543028681819210 +15076042 46 18190730015549127762 +15490181 7 18342464729058851591 +15490181 8 18260554411350673063 +15852999 172 17971443305036682215 +16945 1 18121790687927037551 +18410436 195 17333363506977184579 +193761 8 18337957770988718423 +20510252 161 18270405030381414761 +20511035 2 18194126222484356415 +20671657 1 18123475973175338381 +20871998 184 17623580052337992766 +21524375 3 18201715145938279461 +21650355 55 17690264333040007714 +22112679 90 17327753193099085298 +23211744 41 17988644150408387092 +23402539 116 17912075354946815839 +23419403 2 16900420899625440168 +23526113 38 17846510239695027448 +23559900 14 18200611198616765134 +23598294 1 18191862546653393001 +257057 1 16970256925876825638 +2748010 2 18336841830942158943 +305870 269 18338513049692341976 +3071541 12 18123472665823634621 +3071541 158 17541670413181503437 +7364860 26 18125158234413468847 +77492 1 17532085188775567828 +81228 2 17838346537467883795 + +> +286.1 +4.29 +3.48 +1.08 +0.3 +2.85 +-0.04 +-3.71 +-0.6 +-0.66 +-0.07 +0.88 +-0.35 +0.21 + +> +583.793 + +> +167.3 + +> +2 +5 +10 + +$$$$ +6077 + -OEChem-09031415243D + + 45 47 0 0 0 0 0 0 0999 V2000 + -0.1929 3.4939 0.1371 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9746 -1.8458 0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5835 0.4409 0.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2609 -4.3615 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7614 -0.8783 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9191 -1.9609 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7426 0.8572 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7540 1.1694 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1662 -3.3684 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0427 2.2128 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7013 2.5558 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8120 -0.0608 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0120 0.5422 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1171 0.3480 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3585 2.6192 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8640 3.2722 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3912 1.6898 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1635 1.2581 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4030 -4.0774 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3736 -5.7089 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0900 2.6251 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1898 -0.6322 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6171 -0.1905 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0701 -1.1210 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6314 -0.8784 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0302 -1.9999 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7220 -1.6821 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0703 -3.3656 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 -3.6202 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6521 -1.1194 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1630 -0.5152 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5924 3.6677 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8263 4.3452 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3879 2.0564 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1168 0.7440 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2317 -3.1957 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3355 -3.9465 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5549 -4.9001 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3909 -6.4593 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2780 -5.8292 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5041 -5.9399 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9823 3.1866 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9749 0.4930 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6674 0.2707 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2704 -1.0689 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 2 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 +M END +> +6077 + +> +0.8 + +> +5 +12 +7 +11 +26 +10 +19 +27 +15 +20 +17 +25 +21 +3 +16 +23 +14 +8 +18 +22 +24 +9 +6 +4 +2 +1 +13 + +> +29 +1 -0.2 +10 0.1 +11 0.1 +12 -0.15 +13 -0.15 +14 0.09 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.27 +2 -0.57 +20 0.27 +21 -0.15 +22 0.42 +23 0.06 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +4 -0.81 +42 0.15 +5 0.37 +7 0.1 +8 0.1 +9 0.27 + +> +5.4 + +> +6 +1 2 acceptor +1 3 cation +1 4 cation +6 1 3 7 8 10 11 rings +6 7 10 12 14 15 17 rings +6 8 11 13 16 18 21 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000017BD00000005 + +> +80.9283 + +> +30.477 + +> +10411042 1 17545038668348126986 +10940486 97 18261682549468409476 +11488393 25 17832438501157611979 +11578080 2 17344342512800956849 +116883 192 18051125097279915215 +12553582 1 17543360800555988170 +12715332 25 18411987965979795905 +12788726 201 18117831324996502451 +12839892 36 17688571785344861882 +13690498 29 18049471367799942926 +138480 1 17185594611739935343 +14178342 30 18122327232896543392 +14251757 5 18337974328192893294 +14790565 3 18193844747423821240 +15196674 1 18336266743179641452 +15961568 22 16751556865027449698 +16728300 4 17173190016329608090 +19591789 44 18409730647344086313 +19930381 70 17761494690449030198 +20028762 73 18343579625781610999 +20602899 9 18271530797101936993 +20775438 99 17407356663119893909 +21133410 171 17402555035708014010 +21267235 1 18337117761195666289 +21478907 32 18122626325581175539 +22033318 11 17330318298721243451 +22849339 104 18267329610849602414 +23366157 5 17252314102642060187 +23402539 116 18340199679250277516 +23558518 356 18044092578122368120 +23559900 14 18411980274284900984 +266924 87 17832423472766277836 +283562 15 18127129663052478768 +3084891 72 18266458707076792384 +3084891 8 17831299402420707044 +3380486 145 18121236525350610672 +34934 24 18334012762339422608 +38695281 34 18267019445438203423 +5309563 4 17329994006397256406 +532947 4 17908427956944596078 +57307002 85 17389137523408778265 +59025328 239 16909441765340036879 +6138700 20 17832990447405040962 +6443956 14 17112128002436080071 +7164475 11 18049441736303245260 +9709674 26 18339923835060042216 + +> +461.35 +7.81 +6.84 +0.83 +8.13 +10.24 +0.01 +-1.44 +1.71 +-7.44 +0.81 +-0.26 +0.35 +-0.11 + +> +966.978 + +> +262.1 + +> +2 +5 +10 + +$$$$ +6047 + -OEChem-09031415243D + + 25 25 0 1 0 0 0 0 0999 V2000 + 2.5189 -2.0482 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8525 -1.4781 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0510 -0.0382 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5500 -1.3470 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5526 1.3806 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3018 0.9726 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2993 0.6704 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1315 0.6987 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6662 -0.5593 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8815 1.7113 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9893 -0.8120 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6449 -0.8068 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2044 1.4588 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7582 0.1972 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5494 0.3973 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3716 2.0279 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9212 0.9952 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0713 -1.3472 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4581 2.6960 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7920 2.2536 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3785 2.3851 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9073 1.1480 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4410 -2.0445 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0900 -2.4283 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4254 0.7730 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 19 1 0 0 0 0 + 11 14 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 +M END +> +6047 + +> +0.6 + +> +1 +13 +9 +7 +20 +21 +3 +18 +6 +12 +10 +19 +15 +16 +2 +8 +4 +17 +14 +11 +5 + +> +22 +1 -0.53 +10 -0.15 +11 0.08 +12 0.66 +13 -0.15 +14 0.08 +18 0.15 +19 0.15 +2 -0.65 +20 0.15 +21 0.36 +22 0.36 +23 0.45 +24 0.5 +25 0.45 +3 -0.53 +4 -0.57 +5 -0.99 +6 0.14 +7 0.33 +8 -0.14 +9 -0.15 + +> +3 + +> +8 +1 1 donor +1 2 acceptor +1 3 donor +1 4 acceptor +1 5 cation +1 5 donor +3 2 4 12 anion +6 8 9 10 11 13 14 rings + +> +14 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +0000179F00000001 + +> +26.8234 + +> +40.658 + +> +11401426 45 18335417955131747440 +12932764 1 18059852926044344017 +13296908 3 18059853995232828745 +14128692 85 18343582975175587128 +14576447 43 18409726304768373966 +15375462 189 18270969041339314843 +15757776 16 18334572451937827898 +15775835 57 18334018263385426725 +16945 1 18265326394604149320 +18186145 218 17095521760251573586 +18619055 16 18339072684010229425 +19422 9 18408888429905721155 +20645476 183 18411419505662526663 +20645477 70 18271523195225983855 +23402539 116 17240758476363863660 +23402655 69 18260268503714784893 +23463225 33 18339922610788225319 +23552423 10 18337950202960696913 +23559900 14 17846214437292772064 +23598291 2 18263077713137174611 +2871803 45 18263637545208466303 +3312278 4 18413110550013584929 +465052 167 17985555696205394711 +58051976 100 18409451384291454869 +63268167 104 18334859381222467240 +7364860 26 17986950945662827368 +74978 22 18202277018076689481 +7832392 63 18409165485182294781 +81228 2 16055774044127720385 +90525 40 18272933804278050055 +93112 12 18408601457302585725 +9939556 21 18410009914501995253 + +> +259.66 +6.04 +1.84 +0.87 +0.97 +0.21 +-0.02 +0.92 +-0.91 +0.03 +-0.01 +0.07 +0.1 +-0.57 + +> +540.215 + +> +147.5 + +> +2 +5 +10 + +$$$$ +6037 + -OEChem-09031415243D + + 51 53 0 1 0 0 0 0 0999 V2000 + 7.8639 2.1057 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2499 1.4582 2.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8603 1.7886 -2.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4689 -3.5749 -0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2061 -2.6225 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5890 2.3275 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7078 0.9130 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6391 0.0022 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7597 0.3856 0.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6696 -1.2894 -0.8254 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4931 -2.1638 -0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2238 0.9915 -0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7672 -0.5139 -1.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1315 1.1265 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.8998 -0.1291 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7887 -1.3355 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8743 1.0998 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4338 0.8124 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5722 1.6850 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2712 0.2734 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5216 -0.4032 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6279 0.4195 1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8871 0.9359 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2754 0.1500 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5345 0.6664 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9031 -0.6520 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5540 -2.5519 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9855 0.1140 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3680 -1.1359 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2629 -1.9028 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9554 1.2310 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5271 -0.2112 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3098 1.9158 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5545 -0.4325 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9622 0.1236 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7378 -1.6277 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1768 -1.0655 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3379 0.5365 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5901 0.3770 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1646 -1.3173 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0367 0.3140 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4712 1.2692 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9920 0.1134 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3154 -0.1518 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1186 0.7730 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5795 -2.7440 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1435 2.4821 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9479 -2.2032 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9783 -4.3595 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9938 -1.4485 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4937 0.1908 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 47 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 19 2 0 0 0 0 + 4 27 1 0 0 0 0 + 4 49 1 0 0 0 0 + 5 27 2 0 0 0 0 + 6 31 2 0 0 0 0 + 7 14 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 28 2 0 0 0 0 + 10 29 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 48 1 0 0 0 0 + 11 29 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 2 0 0 0 0 + 13 32 1 0 0 0 0 + 13 50 1 0 0 0 0 + 13 51 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 23 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 26 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 26 30 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 31 1 0 0 0 0 + 30 46 1 0 0 0 0 +M END +> +6037 + +> +1 + +> +1 +27 +59 +25 +52 +9 +55 +43 +5 +49 +56 +53 +37 +12 +39 +58 +32 +41 +40 +11 +10 +13 +42 +36 +16 +15 +30 +3 +50 +19 +51 +28 +18 +60 +54 +34 +46 +22 +45 +8 +35 +57 +38 +31 +48 +24 +29 +14 +26 +23 +21 +7 +33 +47 +20 +2 +44 +17 +4 +6 + +> +43 +1 -0.65 +10 -0.55 +11 -0.62 +12 -0.66 +13 -0.85 +14 0.36 +16 0.06 +17 0.54 +18 0.09 +19 0.66 +2 -0.57 +20 0.1 +21 0.51 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.17 +27 0.66 +28 0.4 +29 0.41 +3 -0.57 +30 0.16 +31 0.69 +32 0.55 +38 0.37 +4 -0.65 +41 0.15 +42 0.15 +43 0.4 +44 0.15 +45 0.15 +46 0.15 +47 0.5 +48 0.4 +49 0.5 +5 -0.57 +50 0.4 +51 0.4 +6 -0.57 +7 -0.73 +8 -0.87 +9 -0.62 + +> +10 + +> +19 +1 1 acceptor +1 10 donor +1 12 donor +1 13 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +1 8 cation +1 8 donor +1 9 acceptor +3 1 3 19 anion +3 10 11 29 cation +3 4 5 27 anion +6 10 12 28 29 31 32 rings +6 18 20 22 23 24 25 rings +6 9 11 26 28 29 30 rings + +> +32 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +27 + +> +0000179500000001 + +> +90.6449 + +> +96.714 + +> +10319688 67 14261341445439956118 +11135609 127 18264772241989670292 +11315181 36 18040435534414768993 +11719270 70 17703792505313271294 +12082328 90 18261394477363818239 +12089408 11 18412263943983903897 +12522641 33 18114187484735178396 +13008946 282 15482090783182706090 +13692114 37 14620790526870084900 +15183329 4 18343305872406953969 +15461852 350 18336826498726342775 +15475509 8 17748831800142594252 +1577012 14 16805876390371483435 +1754908 1 11527947872240294823 +17852330 31 10087638145202876668 +195137 175 17967816076438586237 +19841028 212 18270117908599512706 +20105231 36 18341332293335878515 +3711267 37 14996005428026192534 +474113 269 17917430883102373390 +59682541 35 11887952172698632847 +6081469 158 18341609313586964317 +6438161 24 18131627873001755754 + +> +588.46 +32.9 +2.48 +1.48 +17.6 +1.75 +0.02 +7.89 +-12.36 +-5.38 +-0.58 +-1.85 +-0.53 +-1.44 + +> +1261.273 + +> +319.5 + +> +2 +5 +10 + +$$$$ +6032 + -OEChem-09031415243D + + 69 71 0 1 0 0 0 0 0999 V2000 + 2.6158 -0.8606 0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1404 -0.3285 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2751 0.6181 -0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2182 0.6506 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6284 0.0878 -1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1483 -1.9865 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9784 2.4268 1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0873 2.7920 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7726 3.1470 1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5056 0.8850 1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7377 2.9213 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3350 -3.7306 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5087 -3.2045 0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7496 0.4162 0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3156 -2.0059 -1.9602 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3893 -1.4734 -0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1390 -1.2016 0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2307 -0.5435 0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2777 -2.8343 0.6420 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2282 -2.5646 0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0847 -3.4853 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4677 -0.6189 -0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5788 0.6099 -0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9362 -0.7186 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3099 0.4224 0.6045 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9935 1.9489 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9158 1.7742 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3101 1.8355 1.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4556 1.7549 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.3760 1.1539 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.8439 -0.1477 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.8337 -0.7622 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0876 3.0221 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3538 -1.6240 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3201 -1.3556 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3417 -0.1823 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4201 -2.6997 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1879 -2.4172 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1485 -4.4366 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1869 -3.7272 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3153 -1.3869 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7904 0.8448 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5718 -0.6552 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8001 0.2832 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1163 2.6930 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5774 2.0009 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1671 1.3097 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7715 1.6753 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2653 -4.6273 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2428 -3.3435 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5778 -4.0923 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2715 -2.6239 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7058 1.8398 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6571 -0.8800 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3312 0.3242 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7922 -0.9615 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0167 -0.0699 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7055 3.1266 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2013 3.9142 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0043 -0.4653 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9669 1.1522 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0386 -2.6621 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1508 2.4726 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4850 2.5999 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8979 3.6423 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2322 0.2516 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9567 -2.3574 -2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4306 -1.8300 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5254 3.7354 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 55 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 62 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 63 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 64 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 65 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 66 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 69 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 49 1 0 0 0 0 + 12 50 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 51 1 0 0 0 0 + 13 52 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 60 1 0 0 0 0 + 14 61 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 67 1 0 0 0 0 + 15 68 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 44 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 47 1 0 0 0 0 + 29 33 1 0 0 0 0 + 29 48 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 53 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 54 1 0 0 0 0 + 32 56 1 0 0 0 0 + 32 57 1 0 0 0 0 + 33 58 1 0 0 0 0 + 33 59 1 0 0 0 0 +M END +> +6032 + +> +1 + +> +1 +59 +46 +21 +98 +102 +116 +58 +67 +72 +110 +45 +115 +75 +56 +79 +81 +15 +44 +69 +78 +111 +29 +105 +106 +17 +38 +101 +80 +39 +108 +70 +42 +24 +85 +104 +89 +35 +23 +2 +60 +84 +103 +49 +26 +113 +52 +66 +25 +11 +82 +77 +18 +61 +13 +7 +37 +54 +87 +53 +99 +33 +114 +88 +71 +31 +40 +65 +96 +43 +94 +100 +14 +19 +90 +95 +83 +76 +64 +6 +30 +3 +57 +97 +10 +107 +109 +32 +12 +51 +55 +86 +73 +74 +41 +47 +48 +112 +63 +34 +4 +9 +5 +50 +16 +92 +8 +68 +22 +27 +36 +20 +93 +28 +62 +91 + +> +47 +1 -0.56 +10 -0.68 +11 -0.68 +12 -0.99 +13 -0.99 +14 -0.99 +15 -0.99 +16 0.28 +17 0.28 +18 0.28 +19 0.27 +2 -0.56 +20 0.27 +22 0.56 +23 0.56 +24 0.28 +25 0.27 +26 0.28 +27 0.28 +28 0.28 +29 0.28 +3 -0.68 +30 0.28 +31 0.28 +32 0.27 +33 0.28 +4 -0.56 +49 0.36 +5 -0.56 +50 0.36 +51 0.36 +52 0.36 +55 0.4 +6 -0.68 +60 0.36 +61 0.36 +62 0.4 +63 0.4 +64 0.4 +65 0.4 +66 0.4 +67 0.36 +68 0.36 +69 0.4 +7 -0.68 +8 -0.68 +9 -0.68 + +> +9.6 + +> +29 +1 1 acceptor +1 10 acceptor +1 10 donor +1 11 acceptor +1 11 donor +1 12 cation +1 12 donor +1 13 cation +1 13 donor +1 14 cation +1 14 donor +1 15 cation +1 15 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +1 9 donor +6 16 17 18 19 20 21 rings +6 4 22 24 25 27 29 rings +6 5 23 26 28 30 31 rings + +> +33 + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000179000000001 + +> +80.0992 + +> +147.312 + +> +10439779 11 18410568471094159464 +10595046 47 18272365361061502487 +1100329 8 18336270119070635880 +11135609 187 18335132142254191245 +12107183 9 18333723625288521962 +12166972 35 18412826872098764912 +12236239 1 18202279178302593823 +12633257 1 18114180865315246148 +12788726 201 17686917415344977726 +13140716 1 18188499076597275180 +14251764 38 18339647853367284052 +14394314 77 18341899588762696369 +14767858 380 18340756157188825743 +14784336 7 18270954782338412329 +14790565 3 18268435642263899153 +15461852 350 17775285019436260142 +19319366 153 18341046337932525407 +19377110 9 18412258411765333715 +20028762 73 18341608205474963494 +20511986 3 18271516512537017605 +20715895 44 18409166619179806848 +21033648 144 18186515535750364038 +21033648 29 18130212866330310130 +21033650 10 17630074639847982504 +23559900 14 18410577314437167622 +23569917 315 18335420175214193194 +24771293 8 18412257342661445872 +2838139 119 18411418388628300539 +335352 9 18335138701054127238 +3633792 109 18262503837588773765 +3680242 22 18187926128118160330 +474 4 18335425638268901905 +5104073 3 18187642553134739298 +513532 50 18130233666804365598 +6371009 1 18335693962013892108 +9981440 41 18335706065469233083 + +> +594.64 +14.97 +4.23 +1.27 +1.97 +1.25 +-0.32 +-6.42 +0.24 +-0.84 +0.58 +0.95 +-0.45 +-2.13 + +> +1223.849 + +> +335.4 + +> +2 +5 +10 + +$$$$ +6009 + -OEChem-09031415243D + + 34 35 0 1 0 0 0 0 0999 V2000 + 0.6350 -2.0085 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3248 1.4319 0.0412 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2845 0.1800 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1629 -0.7792 -0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6810 1.2032 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0050 -0.0945 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7173 -0.7962 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6773 -0.0370 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6223 2.3307 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1217 2.5440 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3022 -0.5171 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2786 -1.9848 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2551 -1.2306 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4840 0.9409 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6259 -1.4443 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8548 0.7271 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4257 -0.4655 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6161 1.9776 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7356 2.9558 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2467 2.9558 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0869 3.4955 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4081 2.5370 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1902 2.5214 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1589 0.3903 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2163 -0.3915 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4425 -1.3548 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2784 -2.0505 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5563 -1.9756 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1115 -2.8805 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6731 -2.0043 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0740 1.8662 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0720 -2.3700 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4768 1.4853 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4928 -0.6321 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 +M END +> +6009 + +> +0.6 + +> +1 +3 +2 +4 + +> +22 +1 -0.57 +10 0.37 +11 0.37 +12 0.37 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +2 -0.49 +3 -0.16 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +4 -0.84 +5 -0.04 +6 0.11 +7 0.62 +8 0.12 +9 0.14 + +> +2 + +> +4 +1 1 acceptor +1 4 cation +5 2 3 5 6 7 rings +6 8 13 14 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000177900000001 + +> +71.7333 + +> +20.297 + +> +10608611 8 18261669354991220005 +10967382 1 18338518676036189688 +11471102 20 18410008857691873869 +11543360 7 15936705833779707279 +116883 192 18199194979393475836 +11806522 49 18411698768762468204 +12032990 46 18412548690897525559 +13134695 92 17846206748568427040 +13140716 1 18409169921735409665 +13296908 3 18410575106443896495 +13583140 156 13469268550025411782 +14115302 16 18114191812880623175 +14252887 29 18131635560676691102 +15196674 1 18335701689155461893 +15219456 202 18262236728676332621 +15536298 74 18411418448789205228 +15848700 24 18341610391460030638 +16945 1 18263085413855423616 +18186145 218 17967810548598937117 +200 152 18131344220518537919 +20201158 50 18408322159905819115 +20645477 70 18411417340940974135 +20671657 53 18338521837343096732 +21267235 1 18409455782248346947 +21501925 9 18411978070459320968 +221490 88 18335710501964616939 +2334 1 18265337381141061480 +23402539 116 18271232850936273190 +23559900 14 18339074896382591106 +2748010 2 18335986470692669952 +3312278 4 18337671906307056825 +335352 9 18336263432096667789 +5104073 3 18335986462714698457 +7364860 26 18341332309518299464 +81228 2 18124888854112279704 +8809292 202 18186805807221185635 +9709674 26 18335424624841697579 + +> +329.04 +7.67 +2.37 +0.84 +2.18 +0.78 +0.02 +-2.39 +0.74 +-1.27 +-0.05 +-0.14 +0 +0.48 + +> +692.958 + +> +187.9 + +> +2 +5 +10 + +$$$$ +6005 + -OEChem-09031415243D + + 37 40 0 1 0 0 0 0 0999 V2000 + 2.7577 -1.8892 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8778 -0.2391 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7275 1.6804 -0.0774 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3737 1.1473 0.2256 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2651 -0.3657 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2863 1.8505 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4274 -1.1613 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7467 0.8881 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7897 -0.5308 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0162 -0.9626 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0853 1.2772 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2238 -0.1054 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8681 3.0896 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3218 -2.5455 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0823 -2.3582 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2101 2.1156 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5161 -0.5971 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0726 -3.1405 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6308 0.2464 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4789 1.6002 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1566 1.3143 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2640 2.9214 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4935 1.7434 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7423 1.3293 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5463 0.8686 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2218 -0.5161 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4451 -1.1396 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2373 3.7366 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6239 3.2585 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8945 3.4349 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2141 -3.1649 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0097 -2.8871 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1002 3.1759 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9959 -4.2141 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3417 2.2600 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0940 -2.1318 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8035 -1.1937 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 36 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 35 1 0 0 0 0 +M END +> +6005 + +> +0.6 + +> +1 + +> +25 +1 -0.53 +11 -0.14 +13 0.27 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 -0.15 +19 0.08 +2 -0.53 +20 -0.15 +3 -0.81 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.45 +37 0.45 +4 0.41 +5 -0.14 +6 0.14 +7 -0.14 +8 0.27 +9 0.14 + +> +0.8 + +> +7 +1 1 donor +1 2 donor +1 3 cation +6 11 12 16 17 19 20 rings +6 3 4 5 7 8 9 rings +6 4 5 6 10 11 12 rings +6 5 7 10 14 15 18 rings + +> +20 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +0000177500000001 + +> +65.2339 + +> +35.616 + +> +10319926 262 18199445802222453664 +10411042 1 17691124159670992318 +10493431 412 18341335479140873657 +10616163 171 18339083816718642966 +10967382 1 18410293596833153935 +11132069 177 18411415120358290976 +11370993 70 18339919299579709513 +11578080 2 17201349930513444219 +12173636 292 18413103970223972789 +12251169 10 18409167705595464576 +12390115 104 18200892672475689024 +12403260 363 18339069394371209831 +12553582 1 17834962249267348455 +13140716 1 18193561296576973147 +13544592 145 18057897853074263150 +13583140 156 17240478083523726233 +138480 1 17186160864913473999 +14081887 123 18055620961565833992 +14178342 30 18265880510400589386 +14223421 5 18269556220410895112 +14790565 3 17835255445790377052 +15042514 8 18266182906010660811 +15196674 1 18337954613749503246 +15256400 18 18411983520683148666 +15309172 13 18410299073106516393 +15442244 35 18409445903844489730 +15536298 74 18341051921294707348 +16110190 28 18192132812752489666 +16752209 62 18412537734477989135 +16945 1 18338797952005410623 +17492 89 18337391664097717346 +17804303 29 18341336681684048636 +1813 80 17168144491141029350 +19591789 44 18050290262990838222 +20261772 1 18338530740894710627 +20510252 161 18272938215141060257 +20739085 24 17760110426879734656 +20775438 99 16042479114988004191 +21267235 1 18337117864000217474 +21501502 16 18265052607967149084 +21524375 3 18334860480839395065 +21731228 192 18339934705669150331 +23184049 29 18195812001078824996 +23184049 59 18335143042215984747 +2334 1 18410295813136654917 +23402539 116 18200588215846103551 +23463225 33 18407760330674936092 +23559900 14 18201157754405989608 +238 59 17104771797268825005 +25147074 1 18114460184687937252 +2748010 2 17328582826235345799 +3091708 16 8982702698710478041 +335352 9 18410292501880328902 +34934 24 18263637518989879802 +350125 39 18410296904169377657 +352729 6 18411989087061023671 +5104073 3 18337952415153510008 +54173680 148 18194122047517727119 +58807428 26 18266465317136715891 +6438718 38 17845660377462977743 +69090 78 18411135848789408945 +6992083 37 18260553337445507453 +7064713 232 18342453699408788432 +7097593 13 18189039937634581650 +7364860 26 17908708323998559607 +7471813 234 17481128425296985599 +7832392 63 18410574007037770272 +90525 40 18411982455526179487 +9709674 26 18342745147505353526 +9862522 239 18191009132599615021 + +> +394.87 +6.85 +3.38 +0.7 +3.62 +0.4 +0.01 +-1.4 +-1.07 +-2.04 +0.21 +0 +-0.04 +-0.64 + +> +883.324 + +> +208.2 + +> +2 +5 +10 + +$$$$ +5995 + -OEChem-09031415243D + + 57 60 0 1 0 0 0 0 0999 V2000 + -4.0621 0.5951 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6953 0.2303 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4939 -0.6247 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7710 -0.9550 0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6252 0.2620 -0.2502 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6471 -0.8992 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3525 0.3911 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8421 0.5220 -0.4001 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9662 1.5187 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4919 1.6623 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9571 -0.1344 0.4151 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6651 -2.1453 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4593 -2.1400 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0877 -1.6415 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5845 -0.7974 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8175 0.4387 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8790 -2.0634 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5257 1.6744 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9168 0.8402 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0426 1.6706 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8109 -0.8786 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5942 0.3360 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2918 0.2498 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3571 1.1171 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7471 0.7712 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6666 -0.9572 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5902 -0.8711 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4043 0.2783 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9732 1.4741 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5334 2.4160 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4968 1.9265 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9281 2.5158 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8896 0.0241 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4181 -3.0273 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5769 -2.4264 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9800 -3.0445 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4889 -2.2439 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7556 -1.8509 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4890 -2.1712 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3325 -0.4119 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4199 1.3299 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8720 0.5610 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8527 -2.1041 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4285 -2.9550 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2600 1.5946 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1573 2.6500 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3320 0.1374 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5463 1.8471 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9476 0.7929 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4500 2.4424 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3812 1.8829 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2994 -1.8320 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1345 2.1631 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3203 0.9775 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8166 0.9065 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4956 1.4138 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9987 -0.2707 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 22 2 0 0 0 0 + 3 23 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 52 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 25 56 1 0 0 0 0 + 25 57 1 0 0 0 0 +M END +> +5995 + +> +0.8 + +> +1 +2 +3 + +> +13 +1 -0.43 +11 0.28 +15 -0.28 +17 0.14 +2 -0.57 +20 0.06 +21 -0.14 +22 0.49 +23 0.66 +24 0.06 +3 -0.57 +52 0.15 +8 0.14 + +> +4.8 + +> +7 +1 2 acceptor +1 25 hydrophobe +1 3 acceptor +5 4 5 11 12 14 rings +6 4 5 6 7 9 10 rings +6 6 7 8 13 15 17 rings +6 8 15 18 20 21 22 rings + +> +25 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000176B00000001 + +> +69.9307 + +> +35.619 + +> +10 15 18260545645512384744 +10366900 7 11815900071697042982 +10411042 1 17836650717372226950 +10906281 52 18339940280162179878 +11089746 13 17346594196787791361 +12107698 1 16225767410852302868 +12236239 1 18410291436438204235 +12403259 415 18261384555883967268 +12403814 3 17822007635960034503 +12616971 3 17313385677153549727 +12788726 201 17489598830769744577 +12838862 33 18340469115180053568 +13140716 1 18267584804520371632 +13533116 47 17917712344677126442 +14251764 18 18411699911571915575 +14341114 176 18409166593853140722 +15048467 5 17846778503193982931 +15142383 8 17531240639064498685 +15196674 1 18411701031920401150 +15788980 27 17167856487038321758 +17980427 23 18263357161358840156 +1813 80 17022907851868542198 +19141452 34 18408603699296502863 +20157964 124 18272371940946177103 +2026 5 13335832979517090352 +20511986 3 18130492102748279167 +21150785 3 15554443011997996401 +21236236 1 18342454902785880903 +21267235 1 18338520742786039958 +21279426 13 18194684761791298989 +21421861 104 18113888322239585922 +21792934 111 18339070476317814497 +21859007 373 17750501885127335917 +22149856 69 18268736973301778587 +22182313 1 18114455643883749359 +22224240 67 18341887511060432266 +23402539 116 18201148949295420766 +23522609 53 8069181266634491863 +23557571 272 17313383383583056605 +23559900 14 18342460365957296940 +300161 21 18060136548478426295 +3004659 81 18186810170844388460 +335352 9 18411702084487835566 +34797466 226 16056884645413788257 +34934 24 18343017809040257103 +350125 39 18335422374542299404 +3545911 37 18410856551493025206 +3633792 109 18200594684098356657 +3680242 22 18335139748324547218 +4072396 5 18411415107636873914 +4073 2 18113904913133799851 +4093350 32 17275109383719973046 +42630746 31 18343022172932602270 +4340502 62 18408887325941039399 +5104073 3 18336263565071901250 +59755656 215 18410297969685205766 + +> +496.88 +15.39 +2.01 +1.08 +14.42 +0.63 +-0.38 +-4.72 +4.63 +-0.81 +-0.05 +-0.4 +-0.16 +0.36 + +> +1056.026 + +> +274.1 + +> +2 +5 +10 + +$$$$ +5994 + -OEChem-09031415243D + + 53 56 0 1 0 0 0 0 0999 V2000 + 5.5193 -0.1943 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0868 -0.2507 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4339 0.9512 0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3077 -0.2438 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0467 0.9463 -0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6905 -0.3711 0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1518 -0.4560 -0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6031 0.0988 0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6068 -1.5287 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1769 -1.6282 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3480 2.1533 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7800 2.1632 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7406 1.6284 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9014 0.8486 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5671 -0.3066 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1694 2.1357 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8808 -1.6553 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1473 -0.6683 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8185 -0.6330 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3900 -1.6330 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1546 0.9011 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9586 -0.3272 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1424 -1.9304 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2710 0.8817 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1587 0.9952 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8000 -0.3333 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4792 -0.1162 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5563 -1.5603 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1719 -2.4141 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2299 -1.8175 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2911 -2.5134 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0569 3.0076 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3420 2.4836 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2776 3.0892 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8664 2.1911 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4788 1.9412 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0549 2.0657 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1205 0.5632 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1514 -1.1975 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6446 -0.3621 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0853 2.2528 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7318 3.0064 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6716 -1.6512 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4987 -2.6078 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5297 0.0706 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7684 -1.6600 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1568 -0.5891 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8349 -2.4457 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6748 -1.7721 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6479 1.8437 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2323 -1.7651 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3687 -2.6714 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0984 -2.3109 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 2 0 0 0 0 + 2 22 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 +M END +> +5994 + +> +0.6 + +> +1 +2 + +> +12 +1 -0.57 +14 -0.28 +16 0.14 +19 0.45 +2 -0.57 +20 0.06 +21 -0.14 +22 0.49 +23 0.06 +50 0.15 +7 0.14 +8 0.06 + +> +2.8 + +> +6 +1 1 acceptor +1 2 acceptor +5 3 4 8 11 13 rings +6 3 4 5 6 9 10 rings +6 5 6 7 12 14 16 rings +6 7 14 17 20 21 22 rings + +> +23 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +15 + +> +0000176A00000001 + +> +69.753 + +> +30.544 + +> +10062212 137 18201707470937288174 +11578080 2 16735504162595976071 +12011746 2 18409162217391969607 +12166972 35 17603872204063203628 +12236239 1 17603871074418154532 +12403259 226 18336255786986815404 +12403259 415 18335412482958543924 +12403814 3 18130782378513639869 +12553582 1 18338221717702324952 +12596599 1 17987820603625907019 +12633257 1 17131831005655125305 +12788726 201 17775019997920864744 +13140716 1 18340205314157224803 +13224815 77 18410851092199331773 +13288520 33 18410292484731984374 +13533116 47 18114178610294080538 +13675066 3 18131626811601150672 +13862211 1 18410849962728668267 +14341114 176 18409168813849981904 +15196674 1 18411416245465779153 +15209289 33 18334011687722002754 +15788980 27 18186517700445444623 +16945 1 18339359652440080821 +17349148 13 17749108868224260082 +17804303 29 18411699893790893516 +1813 80 17386002905461970533 +18186145 218 18187634834582563988 +19141452 34 17846499266159153151 +19591789 44 18411133675277721730 +200 152 12757146892365082219 +20028762 73 18201995564227234375 +20261772 1 18273210919493618463 +21267235 1 18410018727500385283 +221490 88 18409166649439789304 +22182313 1 17844816884139647212 +23402539 116 18342730827778225614 +23503953 91 16917062291473987774 +23522609 53 18120687736084016908 +23557571 272 18271531913740757428 +23559900 14 18409441509834756048 +296302 2 11383832675300145157 +3286 77 18333446551972859276 +335352 9 18411134701938416581 +350125 39 18410013221468707072 +4214541 1 18410572855770549537 +4340502 62 15052018978466764255 +465052 167 18408609162494968322 +5104073 3 18342454867555211496 +59755656 215 18335139748050532439 +9709674 26 18264488553843103459 + +> +461.59 +11.3 +2.19 +1.08 +0.22 +0.54 +0.44 +-3.21 +-2.6 +-0.31 +-0.22 +0.04 +-0.2 +-0.1 + +> +988.487 + +> +254.3 + +> +2 +5 +10 + +$$$$ +5983 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + 3.1345 0.3073 0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2688 -0.4833 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2500 -0.7827 -1.0070 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2173 1.3840 -0.0244 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1194 -0.5333 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7224 -0.8243 0.8390 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8316 0.0562 0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7270 -2.1532 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4849 0.0030 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0876 -2.1754 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8472 1.2620 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0015 -1.0151 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6063 -0.5012 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8391 -0.3389 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8841 2.4926 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1362 2.2048 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8245 0.6090 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4753 1.8731 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8038 -0.2630 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0582 -1.1217 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6819 0.1605 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5863 -3.0215 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9389 -2.1858 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1011 -2.8619 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8615 -2.4828 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2065 -1.5973 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0649 -0.0537 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9468 -1.5450 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8703 -1.1477 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6919 0.5293 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3478 -0.6551 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0999 -1.3185 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5385 3.4480 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9641 2.4428 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7076 2.4870 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1121 3.1905 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2488 2.6089 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4457 -0.3054 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4281 -2.0533 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8917 -0.4268 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5913 -1.3233 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 19 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 38 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 37 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M END +> +5983 + +> +0.6 + +> +1 +30 +26 +8 +35 +19 +34 +21 +12 +24 +11 +13 +10 +27 +32 +29 +22 +7 +17 +9 +6 +18 +31 +28 +25 +33 +16 +23 +14 +20 +15 +4 +3 +5 +2 + +> +22 +1 -0.23 +10 0.27 +11 0.1 +13 0.27 +14 -0.15 +15 0.37 +16 -0.15 +17 0.08 +18 -0.15 +19 0.78 +2 -0.57 +20 0.3 +3 -0.81 +32 0.15 +36 0.15 +37 0.15 +38 0.37 +4 -0.84 +5 -0.73 +6 0.14 +7 0.64 +9 -0.14 + +> +3.8 + +> +7 +1 2 acceptor +1 3 cation +1 4 cation +1 5 donor +5 3 6 7 8 10 rings +5 4 6 7 9 11 rings +6 9 11 14 16 17 18 rings + +> +20 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000175F00000001 + +> +70.0844 + +> +35.949 + +> +107951 10 17677907724919703571 +10968037 57 18131077055703184926 +11046707 91 18273500074383615698 +11315181 36 18060421275415202272 +11578080 2 17559378361891393097 +12363563 72 18412269466815747062 +12553582 1 18334012800387434722 +12892183 10 14404913453481216534 +12916754 54 18131069393449529633 +12954195 1 18271516491225653013 +13288520 33 18202284697462072190 +13583140 156 14692293902385739554 +14790565 3 17620760483401789464 +14911166 2 18187356645187197961 +15163728 17 16082756025498590287 +16752209 62 18261943081435218849 +16945 1 18262502780625924233 +17870717 6 18412549786309332758 +18186145 218 17823676733582143495 +18927931 339 18337124384377712478 +19141452 34 18131079229004005491 +19784866 240 17917996113393005839 +19862831 5 17748820847648779498 +200 152 16988839501372684047 +20374829 77 18413384341473222414 +20645476 183 17240771631342256737 +20871999 31 18333730191397069116 +21033648 29 12757442687089909974 +21069387 34 17917427696019907399 +21267235 1 18410013273672777423 +21637258 2 16271630278962507783 +22079108 93 10809341127037110231 +22182313 1 17679869485444144785 +23379529 103 18125437763754833175 +23402539 116 18187650163837691300 +23403322 49 18343022181612330990 +23557571 272 18272090466111806820 +23559900 14 18269262612215149864 +2748010 2 17827075418233551841 +3286 77 16917064511834982010 +3759504 43 17241050899127867873 +474 4 11241971499157524910 +4921388 177 17168159943826757538 +559249 180 18116146667657139954 +59755656 520 17915183412673992009 +9709674 26 18265327502732293361 + +> +384.91 +9.23 +2.29 +1.35 +13.41 +0.75 +0.35 +-4.01 +-4.34 +-1.69 +-0.3 +-0.72 +-0.49 +0.57 + +> +824.629 + +> +216.3 + +> +2 +5 +10 + +$$$$ +5944 + -OEChem-09031415243D + + 26 28 0 1 0 0 0 0 0999 V2000 + 0.9284 -0.0027 1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0625 0.0004 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7676 -2.2591 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7679 2.2596 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0164 -0.7679 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0157 0.7682 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0954 -1.0889 0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0948 1.0868 0.5956 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4959 -0.7651 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4962 0.7660 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3590 -1.1253 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3589 1.1259 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1168 -1.4734 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1205 1.4754 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0084 -2.0604 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0065 2.0566 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7220 -1.1963 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2542 -1.1250 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2530 1.1211 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7244 1.2031 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1820 -2.5590 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7553 -1.2827 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0050 -1.1587 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0092 1.1603 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7509 1.2866 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1868 2.5608 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 +M END +> +5944 + +> +0.4 + +> +1 + +> +10 +1 -0.56 +11 0.66 +12 0.66 +2 -0.3 +3 -0.57 +4 -0.57 +5 0.06 +6 0.06 +7 0.28 +8 0.28 + +> +0.8 + +> +5 +1 1 acceptor +1 3 acceptor +1 4 acceptor +5 2 5 6 11 12 rings +7 1 5 6 7 8 9 10 rings + +> +14 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000173800000001 + +> +44.229 + +> +25.478 + +> +12326174 3 16975592297502443615 +12423570 1 14544175499725923084 +13024252 1 15140960600151857824 +137420 1 15604849391785238966 +14817 1 8979098873029994942 +15557651 10 17837468787886209852 +16945 1 18410858758810738368 +20511035 2 18128521696480843410 +21040471 1 18268423538523799960 +21922407 69 16878766245691571240 +22344851 341 16400844532875753370 +23419403 2 16250168988355944605 +23559900 14 18127132962642195390 +241688 4 18040989670140503752 +2748010 2 18125434465150539633 +369184 2 16878489203210780712 +5084963 1 17906700666962937428 +54276843 12 17973160918081995710 +68250623 7 18335151894518154094 + +> +264.64 +2.66 +2.06 +1.32 +0.67 +0 +-0.56 +0 +0.63 +-0.92 +-0.19 +0.11 +0 +0 + +> +593.792 + +> +146.6 + +> +2 +5 +10 + +$$$$ +5920 + -OEChem-09031415243D + + 35 36 0 1 0 0 0 0 0999 V2000 + 0.3791 -0.6950 -3.2651 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9319 -2.5718 2.5158 I 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2185 3.2966 1.0804 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7007 -1.8219 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9055 2.1893 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1091 1.8808 -0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2573 2.2728 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3843 0.6531 1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7935 -0.8290 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0739 0.5999 0.8024 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3229 -1.0942 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5544 -1.5848 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7732 -0.8416 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3719 -1.5809 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4161 -1.0869 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1974 -1.8299 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1111 1.5995 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5836 -0.7883 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0930 0.4281 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9384 -0.9944 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9844 1.4703 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8297 0.0479 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3528 1.2803 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3497 -1.0399 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1581 -1.5630 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3314 0.9322 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0107 -1.7717 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3990 -0.4592 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3935 0.0296 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0973 0.2950 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0396 0.6259 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3109 -1.9533 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8928 -0.1163 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9405 2.8424 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1524 1.9447 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 17 2 0 0 0 0 + 7 23 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 32 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 33 1 0 0 0 0 +M END +> +5920 + +> +0.8 + +> +1 +10 +35 +37 +11 +9 +34 +3 +17 +36 +13 +32 +29 +16 +25 +30 +21 +8 +7 +23 +22 +24 +4 +33 +19 +5 +20 +15 +27 +18 +31 +28 +2 +6 +14 +12 +26 + +> +32 +1 -0.08 +10 0.33 +11 -0.14 +12 -0.15 +13 -0.15 +14 0.08 +15 0.08 +16 0.08 +17 0.66 +18 0.08 +19 -0.15 +2 -0.08 +20 -0.15 +21 0.08 +22 -0.15 +23 0.08 +27 0.15 +28 0.15 +29 0.36 +3 -0.08 +30 0.36 +31 0.15 +32 0.15 +33 0.15 +34 0.5 +35 0.45 +4 -0.17 +5 -0.65 +6 -0.57 +7 -0.53 +8 -0.99 +9 0.14 + +> +5 + +> +12 +1 1 hydrophobe +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +1 8 cation +1 8 donor +3 5 6 17 anion +6 11 12 13 14 15 16 rings +6 18 19 20 21 22 23 rings + +> +23 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000172000000001 + +> +66.6692 + +> +60.953 + +> +10165383 225 17749393624809380926 +11552529 35 17244986287598891530 +11595378 159 17095234796338566813 +12539773 59 14530477010704502257 +12596602 18 15647346272271748485 +12633257 1 17532924112005483456 +12892183 10 17749393616224727555 +13103583 49 14490481859201950285 +13140716 1 16589738831205930867 +13402501 40 18409729556058928761 +13544653 18 11025797595893376203 +13583140 156 18341622533185480839 +13878862 14 17390199578684911413 +13965767 371 17313653854805971155 +14178342 30 17313116267093947371 +14466204 15 18410002231158885696 +14739800 52 18261660481314343913 +15163728 17 17559979704029666229 +15209294 21 18040155093723544127 +15238133 3 18334857251773263144 +15295992 7 18335988674380268890 +15475509 84 17393591498340581240 +17980427 26 18335967710819541886 +193927 3 8214141884477216497 +19930381 70 16540721743444751722 +20511986 3 17345739902956515698 +20723712 36 16950575367002117830 +20739085 24 16733551485695425458 +20832881 197 18117560635405605138 +21033648 29 17967253074839763317 +21475661 188 18409162233744105296 +21860390 5 18130515153890595956 +23227448 37 18342174513876181207 +23419403 2 15377083346358220342 +23559900 14 18200319801527966214 +2838139 119 18201716223922609109 +3524813 1 18336543824594316197 +392239 28 18115318898604719275 +469060 322 16038016270362566866 +5081480 168 16626901014038221605 +5895379 119 17626381221127956736 +633830 44 18334851736518530798 +6442390 28 17894918425098825690 +7288768 16 17901372713141368712 +81228 2 16810098669662863778 + +> +480.68 +9.82 +3.26 +2.29 +3.63 +1.75 +1.3 +7.46 +-1.55 +-1.06 +-1.75 +0.18 +-1.35 +0.94 + +> +961.671 + +> +292.2 + +> +2 +5 +10 + +$$$$ +5917 + -OEChem-09031415243D + + 20 21 0 0 0 0 0 0 0999 V2000 + 0.5670 -0.6406 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7833 -1.1053 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7784 1.1230 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5185 -0.0217 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5301 -0.0484 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7372 -1.3209 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8057 1.2614 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5245 -1.5321 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6164 1.5602 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5668 0.7243 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8388 -0.0508 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4537 -0.0766 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4122 -2.1751 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4342 -1.3209 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5311 2.0768 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4965 1.2644 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7795 -1.3938 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1566 -2.5577 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8968 1.4350 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3372 2.6135 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 +M END +> +5917 + +> +0.4 + +> +1 +2 +3 +4 + +> +6 +1 0.31 +10 0.01 +2 -0.42 +3 -0.34 +8 0.26 +9 0.18 + +> +1 + +> +3 +3 1 3 10 cation +5 1 2 3 4 10 rings +7 1 5 6 7 8 9 10 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000171D00000001 + +> +4.813 + +> +15.271 + +> +12423570 1 15599481593282740913 +12897270 3 18410572920068211661 +16945 1 18411134736113278413 +17844478 74 18041574619211613051 +18185500 45 17905601108269804219 +21040471 1 18337667516607952096 +23552423 10 18334013908283307158 +241688 4 18194114342609785193 +2748010 2 16969137627450332709 +29004967 10 16271928207468292384 +5084963 1 18411136905161550657 +66348 1 17834393415255860045 + +> +185.87 +3.15 +1.78 +0.69 +0.42 +0.02 +-0.03 +0.05 +0.53 +-0.38 +-0.12 +-0.1 +-0.01 +0 + +> +380.594 + +> +104.3 + +> +2 +5 +10 + +$$$$ +5910 + -OEChem-09031415243D + + 31 32 0 1 0 0 0 0 0999 V2000 + -2.0773 1.8281 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8461 0.6046 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7110 -0.7151 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9011 0.9564 -0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4831 0.1312 0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8570 -0.5212 0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5350 -0.5651 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8200 1.5317 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3913 -1.1849 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7213 0.6636 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9334 -0.1059 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8293 -1.6450 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6612 0.9138 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8984 -0.0373 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3852 -1.8550 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0912 0.2110 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8552 -1.2265 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3223 -0.3854 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4749 -1.6509 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0791 2.2649 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9396 1.6162 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7756 -2.0580 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3410 -0.5054 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9631 -2.2109 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5337 -0.8086 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1074 -2.3011 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3768 1.6265 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7202 -0.3091 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1951 -2.0310 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4608 -1.6459 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2677 -2.7273 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 11 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +5910 + +> +0.6 + +> +1 +18 +13 +11 +9 +14 +2 +10 +19 +3 +7 +15 +4 +8 +12 +5 +17 +6 +16 + +> +14 +1 -0.43 +10 0.66 +11 -0.33 +13 0.08 +14 0.04 +15 0.26 +2 -0.57 +27 0.15 +28 0.15 +3 0.05 +4 -0.57 +6 0.06 +7 0.18 +8 0.28 + +> +3.8 + +> +5 +1 12 hydrophobe +1 2 acceptor +3 3 4 14 cation +5 1 5 6 8 10 rings +5 3 4 11 13 14 rings + +> +15 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000171600000001 + +> +19.5492 + +> +25.371 + +> +11132069 177 18273217486567302741 +12251169 10 18335986380751616256 +124424 183 14418119734617958190 +12932764 1 18408888399677478276 +13296908 3 15285358405581374558 +13764800 53 17060624373661568883 +14144814 61 18040999518595329056 +14445660 50 18202009815159966641 +15375358 24 15140671505887476414 +15375462 189 18409451392464476313 +15669948 3 18272930527033367303 +15775835 57 18341618105136807248 +16945 1 17821733853158961438 +17844478 74 15267349538863305850 +18186145 218 17603308158866792938 +19050596 39 18408886239345741368 +19422 9 18413107260242845742 +200 152 18187634834255640006 +20279233 1 15841550760480346686 +20525323 117 18411702075628803933 +20559304 39 18188216412041393012 +20645477 70 17241028947318214650 +22445834 79 18115025186859973850 +23402539 116 18409442600587202533 +23557571 272 17561093539426154212 +23559900 14 17632305518870032070 +23598294 1 18202278113161481171 +26918003 58 17385445427175363449 +474 4 17898573335305151804 +57096353 35 18334861670582259758 +57812782 119 15719390654847374942 +603831 33 18338226163094034654 +7097593 13 18048026385702801586 +7364860 26 18267590104963870790 +7615 1 18335691711524505146 +77492 1 18408322194070242350 + +> +286.99 +7.4 +1.7 +1.09 +0.94 +0.09 +-0.04 +0.67 +-0.43 +-0.54 +-0.11 +-0.14 +0.23 +-1.49 + +> +600.475 + +> +167.6 + +> +2 +5 +10 + +$$$$ +5906 + -OEChem-09031415243D + + 25 25 0 1 0 0 0 0 0999 V2000 + -1.8868 -0.7102 -1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2947 1.5962 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5946 0.9960 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3577 0.3563 -0.6752 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2517 0.5881 0.5638 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0687 -0.0190 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3943 -0.6654 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0257 0.9764 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3832 -1.3491 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3400 0.6306 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6972 -1.6949 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6756 -0.7051 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3511 1.2488 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8261 1.3923 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1049 -0.4912 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7583 -1.5264 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4464 -0.9362 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7596 2.0161 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3583 -2.1400 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5313 1.8573 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1662 1.2116 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8061 -0.4796 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9586 -2.7346 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6975 -0.9807 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8877 2.4604 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 +M END +> +5906 + +> +0.6 + +> +5 +12 +10 +1 +7 +3 +13 +11 +9 +6 +2 +14 +8 +4 + +> +19 +1 -0.68 +10 0.08 +11 -0.15 +12 -0.15 +18 0.15 +19 0.15 +2 -0.53 +20 0.36 +21 0.36 +22 0.4 +23 0.15 +24 0.15 +25 0.45 +3 -0.99 +4 0.42 +5 0.27 +6 -0.14 +8 -0.15 +9 -0.15 + +> +2 + +> +6 +1 1 acceptor +1 1 donor +1 2 donor +1 3 cation +1 3 donor +6 6 8 9 10 11 12 rings + +> +12 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000171200000005 + +> +23.6505 + +> +30.448 + +> +10857977 72 17313110764812884043 +11471102 22 18334868181610372466 +12491281 212 16916520236504839184 +12932764 1 18060700610659520216 +14325111 11 18411138056128376912 +15219456 202 18113903753455238435 +15775835 57 18131069350510665865 +16945 1 18336536119549269406 +17844478 74 17894917295321628748 +18175812 5 18040158409142644206 +20201158 50 18114748118409062595 +20279233 1 17313377924705782127 +20645464 45 17603863390753304009 +20653085 51 16701473405980112168 +20715346 28 17967250888263364990 +20871998 22 17838054797867651318 +2748010 2 18191009120041624628 +29004967 10 18187086109418356730 +3248919 1 17676488366966299461 +369184 2 18335700524992516843 +5084963 1 18129643275471257742 +63268167 104 18272649043366501752 + +> +230.23 +5.02 +1.52 +1.01 +1.04 +0.16 +-0.05 +-1.35 +1.01 +-0.88 +0.09 +0.73 +0.19 +0.12 + +> +472.465 + +> +133.3 + +> +2 +5 +10 + +$$$$ +5892 + -OEChem-09031415243D + + 71 75 0 1 0 0 0 0 0999 V2000 + 4.1022 1.3461 -1.6570 P 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3117 -1.6039 -1.5256 P 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7288 2.7430 -1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0909 -3.1742 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0153 4.3536 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3658 2.2485 1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1896 -4.4845 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3819 -2.3331 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8391 2.2929 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1618 -2.5711 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6062 -0.1496 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1518 1.3345 -3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3926 1.7469 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5621 -1.6726 -0.6758 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.3758 -1.8745 -3.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5108 2.1281 3.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4582 1.2675 -1.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0055 -1.6198 2.4410 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.0956 -0.6018 -2.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4842 1.7678 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2135 0.0961 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8733 -1.7703 -1.8421 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1769 1.0049 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4305 3.0553 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6997 2.0680 0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5768 3.0576 -1.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6026 2.3802 -0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5469 -3.2240 -0.8013 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9964 -2.2598 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9401 -3.3797 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1662 -2.7226 1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5664 2.0156 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8036 -2.3584 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7428 1.0331 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1146 0.2593 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0290 -0.7693 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8695 -1.5106 3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1194 -0.1304 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2130 0.2711 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7347 -0.4895 4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4080 -0.5967 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3193 0.4086 4.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7089 1.2187 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3194 1.1989 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3351 2.8053 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3132 1.0453 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8652 4.0487 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2630 3.2334 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7755 -2.8809 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7416 -1.2332 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3043 -4.3914 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6227 -3.5667 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6218 2.0498 -2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2502 1.0050 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6917 -2.4617 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5178 -1.3442 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7459 4.9675 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0937 1.6050 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8452 -5.0907 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8462 -2.2707 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1405 0.1943 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6554 -0.9475 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6708 -2.2376 3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4393 -0.3923 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4235 1.2089 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3807 1.7476 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9202 0.9204 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8134 -2.0893 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2736 -2.2899 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9608 1.6359 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0932 0.2764 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 26 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 57 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 58 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 59 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 60 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 12 67 1 0 0 0 0 + 16 44 2 0 0 0 0 + 17 27 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 2 0 0 0 0 + 19 35 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 34 2 0 0 0 0 + 20 43 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 43 2 0 0 0 0 + 22 41 1 0 0 0 0 + 22 68 1 0 0 0 0 + 22 69 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 70 1 0 0 0 0 + 23 71 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 32 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 49 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 50 1 0 0 0 0 + 30 33 1 0 0 0 0 + 30 51 1 0 0 0 0 + 31 52 1 0 0 0 0 + 32 53 1 0 0 0 0 + 32 54 1 0 0 0 0 + 33 55 1 0 0 0 0 + 33 56 1 0 0 0 0 + 34 38 1 0 0 0 0 + 35 61 1 0 0 0 0 + 36 39 2 0 0 0 0 + 36 62 1 0 0 0 0 + 37 40 1 0 0 0 0 + 37 63 1 0 0 0 0 + 38 41 2 0 0 0 0 + 39 42 1 0 0 0 0 + 39 44 1 0 0 0 0 + 40 42 2 0 0 0 0 + 40 64 1 0 0 0 0 + 42 65 1 0 0 0 0 + 43 66 1 0 0 0 0 +M CHG 2 14 -1 18 1 +M END +> +5892 + +> +2 + +> +1 +109 +96 +47 +94 +37 +92 +9 +66 +65 +2 +122 +87 +101 +112 +22 +8 +72 +21 +99 +32 +52 +124 +71 +3 +88 +48 +30 +125 +24 +98 +55 +51 +5 +119 +10 +114 +58 +77 +86 +89 +73 +61 +29 +4 +75 +79 +113 +11 +34 +82 +117 +59 +36 +95 +17 +110 +46 +14 +31 +121 +27 +6 +57 +45 +102 +13 +38 +111 +118 +104 +60 +120 +68 +19 +70 +100 +105 +62 +40 +85 +33 +12 +39 +7 +126 +18 +69 +67 +76 +91 +90 +83 +43 +115 +64 +81 +44 +78 +108 +16 +41 +56 +54 +74 +97 +93 +84 +25 +123 +50 +106 +107 +103 +49 +20 +26 +42 +116 +63 +28 +53 +15 +80 +23 +35 + +> +59 +1 1.51 +10 -0.55 +11 -0.54 +12 -0.77 +13 -0.7 +14 -0.95 +15 -0.95 +16 -0.57 +17 0.05 +18 -0.21 +19 -0.57 +2 1.44 +20 -0.57 +21 -0.62 +22 -0.9 +23 -0.8 +24 0.28 +25 0.28 +26 0.28 +27 0.54 +28 0.28 +29 0.28 +3 -0.56 +30 0.28 +31 0.77 +32 0.28 +33 0.28 +34 0.11 +35 0.04 +36 0.21 +37 0.21 +38 0.23 +39 0.09 +4 -0.56 +40 -0.15 +41 0.41 +42 -0.15 +43 0.47 +44 0.54 +5 -0.68 +57 0.4 +58 0.4 +59 0.4 +6 -0.68 +60 0.4 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +65 0.15 +66 0.15 +67 0.5 +68 0.4 +69 0.4 +7 -0.68 +70 0.37 +71 0.37 +8 -0.68 +9 -0.55 + +> +13 + +> +26 +1 12 acceptor +1 13 acceptor +1 14 acceptor +1 15 acceptor +1 16 acceptor +1 22 cation +1 22 donor +1 23 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +3 17 19 35 cation +3 17 20 34 cation +3 20 21 43 cation +5 17 19 34 35 38 rings +5 3 24 25 26 27 rings +5 4 28 29 30 31 rings +6 18 36 37 39 40 42 rings +6 20 21 34 38 41 43 rings + +> +44 + +> +8 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000170400000001 + +> +86.2837 + +> +132.619 + +> +10816530 23 17836923769564310808 +11513181 2 17558238151027068591 +11578080 2 17557422386138980096 +11607047 403 16337472484024103231 +12156800 1 17977925093612513544 +13383668 262 14329990704030090309 +13642711 20 17604450508487752563 +15406563 42 17700395151843476360 +161222 10 18049128297968908093 +20764821 26 18263668245608084510 +21133410 90 17703795859787646042 +27425 322 16661215891203503940 +35225 105 15939551331745024978 +4918855 1 17845384245599650305 +5081480 168 15338537350758603291 +6287921 2 17914301724776105835 +66674814 147 18041852718286176060 +6669772 16 17530965804534391448 + +> +796.16 +9.71 +4.78 +4.4 +6.18 +0.53 +5.4 +-1.47 +-8.24 +-1.16 +-1.05 +-2.96 +0.88 +0.11 + +> +1688.801 + +> +449.2 + +> +2 +5 +10 + +$$$$ +5879 + -OEChem-09031415243D + + 51 54 0 1 0 0 0 0 0999 V2000 + 4.6642 0.0428 -1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9263 -1.1113 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2167 -0.4415 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6936 -0.4171 0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6115 0.7866 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0104 0.7044 -0.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3242 0.9469 -0.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7487 -0.5806 0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5300 -1.7853 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0853 2.1096 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9912 -1.7702 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5336 2.1491 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5356 -1.5513 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0210 1.8178 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8160 1.0562 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7161 -0.6111 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1014 -0.2701 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0351 -1.4593 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3223 1.2283 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6260 -0.0926 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9837 -0.7514 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2896 -0.3332 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7051 0.7453 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8699 0.6800 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2663 1.0032 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5158 -2.0553 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0117 -2.5917 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4588 2.9493 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0664 2.2660 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0068 -1.7310 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4805 -2.7130 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9942 3.0808 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5629 2.1833 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4012 -1.5276 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1807 -2.5336 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7585 2.7492 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1194 2.0402 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2022 2.0091 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9508 1.0766 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7211 -0.5094 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0875 0.1110 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3666 -1.6107 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2076 -1.6834 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5527 -2.2360 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4431 1.4812 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1921 1.5460 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6612 -0.0457 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0535 -0.8089 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5798 0.0633 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5426 -1.6750 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0648 0.9055 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 1 51 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 +M END +> +5879 + +> +0.6 + +> +1 + +> +7 +1 -0.68 +17 0.45 +19 0.06 +2 -0.57 +20 0.28 +51 0.4 +8 0.06 + +> +2 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +5 6 8 14 17 19 rings +6 3 4 5 7 10 12 rings +6 3 5 6 8 9 11 rings +6 4 7 13 15 18 20 rings + +> +21 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000016F700000001 + +> +66.9933 + +> +35.614 + +> +10366900 7 17967811673948849707 +10498660 4 18336540530185315869 +10759866 29 17895193243049774360 +10967382 1 18411696599455785128 +11132069 177 18341043099273548080 +11471102 20 18411979187182472788 +12011746 2 18408881832872871589 +12236239 1 17967247577466130378 +12403259 226 18341885351209035217 +12403259 415 18271799134232774177 +12553582 1 18341903982518325792 +12788726 201 18194116313794890569 +13140716 1 17834395996367896009 +13221675 6 18408039636745870946 +13224815 77 18060697290607446514 +14790565 3 17908430151778873081 +15099037 51 18411415086183091093 +15163728 17 16010971127845882503 +15196674 1 18411696573686130773 +15309172 13 18343589542386408547 +15375358 24 18411415116079154418 +15536298 74 18271802462489517576 +15788980 27 18409168788233204226 +15848702 151 17489317364540729870 +1601671 61 18410010996686080340 +16752209 62 18339071606010400537 +16945 1 18265898144935036656 +17349148 13 17489871548439610607 +17804303 29 18413670223017871941 +1813 80 13758357786576253216 +18186145 218 18059863873984572826 +19591789 44 18339075986808587486 +19862831 5 18335420153569330064 +200 152 17917706916212620917 +20645477 70 18338791324887002516 +20871999 31 18408606954554483662 +21029758 11 18343579642360262185 +21267235 1 18412269436461176438 +21637258 2 15912772679217142934 +221357 26 18412820292266642861 +221490 88 18265055910443441979 +23175994 123 17132119039078571824 +23402539 116 18342450409774744478 +23493267 7 18040719155809433203 +23559900 14 18272923951444030256 +2748010 2 18409722971894786225 +2871803 45 18333726922853006188 +296302 2 14996284725322419344 +3004659 81 18261111812760469814 +335352 9 18267582407764960500 +34934 24 18410848885044934616 +350125 39 18411421688028333985 +4214541 1 18411979139806126221 +4280585 95 17406279833057341078 +4340502 62 16298394517627455249 +474 4 17240772830207734212 +4921388 177 16226341390445056059 +4990 188 18202284688887936052 +5104073 3 18411134718907055905 +633830 44 17530686519917239582 +69090 78 18343578564244278151 +7364860 26 18199743811947826152 +74978 22 18340763840304776699 +9709674 26 18337668745358923899 +9981440 41 17325488203963626040 + +> +420.43 +9.17 +2.1 +1.12 +0.31 +0.43 +0.31 +-0.68 +-2.44 +-0.2 +0 +0.24 +-0.21 +0.15 + +> +896.36 + +> +232.4 + +> +2 +5 +10 + +$$$$ +5870 + -OEChem-09031415243D + + 42 45 0 1 0 0 0 0 0999 V2000 + -4.9401 -1.1744 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8571 -0.1348 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9998 0.6758 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.6433 -0.5947 0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5246 0.7795 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2261 -0.4418 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9753 -1.8030 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9678 1.7930 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4498 -1.7829 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1301 2.0683 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0819 -0.3164 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3372 1.1746 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6263 -0.7077 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7253 -0.3650 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5584 2.1624 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3432 0.8780 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5405 -1.5076 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7314 0.9386 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9195 -1.4320 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5147 -0.2099 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0379 0.6094 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4260 0.7606 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1354 -0.3677 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1837 -1.8168 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3919 -2.7366 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8045 2.7041 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8924 2.0584 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2251 -2.0095 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0296 -2.6075 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4271 2.9514 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1360 2.0872 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6322 1.3836 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1042 1.5115 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6147 -0.7587 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1375 0.1296 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1521 -1.6164 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5278 2.4451 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0786 2.9638 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1213 -2.4807 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1964 1.8973 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5218 -2.3341 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0971 0.7897 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 20 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 40 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 41 1 0 0 0 0 +M END +> +5870 + +> +0.6 + +> +1 + +> +17 +1 -0.57 +11 0.45 +12 0.06 +14 -0.14 +15 0.14 +16 -0.14 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 0.08 +39 0.15 +4 0.06 +40 0.15 +41 0.15 +42 0.45 +6 0.14 + +> +1.2 + +> +6 +1 1 acceptor +1 2 donor +5 3 4 8 11 12 rings +6 14 16 17 18 19 20 rings +6 3 4 5 6 7 9 rings +6 5 6 10 14 15 16 rings + +> +20 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +18 + +> +000016EE00000001 + +> +61.0299 + +> +30.545 + +> +10 15 18338223965131089192 +10366900 7 17894911836470871746 +10967382 1 18411419513977868614 +11132069 177 18342457036940969510 +11315181 36 18408040710778072568 +12011746 2 18410290294008630317 +12107183 9 17689996739329065258 +12236239 1 17418093217343596183 +12251169 10 18341895216368748814 +12403259 226 18340481279171234745 +12403260 363 18341047501757561637 +124424 183 18187085065693785585 +12507557 5 18272651255285254217 +128620 24 12103847864612095762 +13140716 1 18196378236634800467 +13675066 3 18333735740420709082 +13862211 1 18410288116629288854 +14115302 16 17313114067658656374 +14790565 3 17760933235872838852 +15099037 51 18408882923720737541 +15196674 1 18411418384343453924 +15375358 24 18412544284440304598 +15442244 35 18411982455267528236 +15536298 74 18343019995115008348 +16945 1 18266748058928357437 +17349148 13 17918274263943573687 +17492 89 18193838377749879411 +17802600 8 18411979186997914957 +17804303 29 18411703196494273645 +1813 80 17385724682213093092 +19141452 34 18343301487366819711 +200 152 18060697290955560605 +20028762 73 18130504257828312535 +20510252 161 18200877266454027793 +20645477 70 18341894052601774190 +21029758 11 18342453729673999593 +21033648 29 17774706602472286504 +21267235 1 18411426115617175454 +21279426 13 18120933906312503461 +21421861 104 17824536371286834754 +221490 88 18263650730277627426 +22854114 59 17989486325081643434 +23402539 116 18342167856381395533 +23559900 14 18341887519713943232 +26918003 58 17894348886907833970 +2748010 2 18339088072756615109 +3004659 81 18187649051610375846 +335352 9 18411136892165983365 +34934 24 18410286987242690078 +350125 39 18411703192879872657 +351380 180 18410291415290441383 +3545911 37 18272652359234345334 +4214541 1 18411136922394271293 +4921388 177 15936704747427002913 +5104073 3 18411981338565443594 +69090 78 18343017804808619327 +7364860 26 18268992162414310440 +8809292 202 18260270771457036475 +9709674 26 18411425020268802135 + +> +399.85 +9.65 +2.12 +0.85 +4.06 +0.38 +0.29 +-1.09 +0.62 +-0.26 +-0.16 +-0.44 +-0.13 +0.29 + +> +876.644 + +> +216.5 + +> +2 +5 +10 + +$$$$ +5865 + -OEChem-09031415243D + + 52 55 0 1 0 0 0 0 0999 V2000 + 3.0953 -0.1765 -1.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5935 2.5641 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3394 1.6493 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7788 0.5538 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2430 0.0396 -1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8533 0.1546 0.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9628 -1.0753 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4228 -0.9922 0.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1637 0.2792 -0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1616 -0.2955 -0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8624 -2.2596 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1619 1.3894 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2789 -1.7964 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6206 0.4151 0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2440 -2.2612 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2406 1.5103 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0961 0.3819 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6491 -2.1579 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3400 -0.9194 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3950 0.4646 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6433 0.7134 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3520 1.5604 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4968 -1.0325 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6969 -0.3070 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5024 1.4520 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1704 0.1459 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7912 -1.1258 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2971 -0.9170 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2616 0.1715 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5751 -3.1637 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8221 -2.4939 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0461 1.3306 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7231 2.3034 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9405 -2.0021 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6325 -2.3838 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7462 -3.1347 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3068 -2.4404 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6507 -0.4397 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6592 1.3015 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1627 0.4930 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6046 -2.1321 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2067 -3.0657 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0524 -0.0024 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2556 1.7104 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6675 0.6757 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9278 2.5579 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0284 0.7664 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9732 -1.9940 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6755 -1.0534 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8711 -0.7960 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9755 2.3167 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8674 1.1706 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 47 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 20 2 0 0 0 0 + 4 24 1 0 0 0 0 + 4 52 1 0 0 0 0 + 5 26 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 46 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 51 1 0 0 0 0 +M END +> +5865 + +> +0.6 + +> +1 +2 +3 + +> +23 +1 -0.68 +10 0.34 +12 0.06 +14 0.28 +16 0.45 +18 0.14 +19 -0.28 +2 -0.57 +20 0.45 +22 -0.29 +23 -0.14 +24 0.34 +25 -0.14 +26 0.54 +3 -0.57 +4 -0.68 +46 0.15 +47 0.4 +48 0.15 +5 -0.57 +51 0.15 +52 0.4 +9 0.06 + +> +3.2 + +> +11 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +5 6 7 10 11 13 rings +6 14 19 22 23 25 26 rings +6 6 7 8 9 12 16 rings +6 8 9 14 15 18 19 rings + +> +26 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +27 + +> +000016E900000001 + +> +79.1962 + +> +55.932 + +> +10366900 7 17988922266878986658 +10498660 4 18409732850187412472 +10906281 52 18341629083099602435 +11089746 13 15140679198242456047 +11315181 36 18131355232440249040 +12011746 2 18341890800894403142 +12236239 1 17775003457732125660 +12553582 1 18266480770165393425 +12596602 18 13614524056418889014 +12788726 201 18269549455911634249 +13140716 1 18266475375913375264 +13224815 77 18271812302022033979 +13782708 43 17131563734916030654 +14849402 71 10519399949854402066 +14931854 50 18338227181570626159 +15196674 1 18409731720642921939 +15238133 3 14562531734751248103 +15375358 24 18408604764168628938 +15788980 27 17167866378495723336 +1601671 61 18260264148686148276 +16752209 62 18262233305571749049 +16945 1 18338812121197530800 +17349148 13 18410568479008652473 +17980427 23 17560534966118676561 +18608769 82 18261678177376435027 +18681886 176 18337387249086932776 +18769570 83 16515677823712764821 +19862831 5 18407760318201627259 +200 152 17846776308956168327 +20511986 3 17968643995656080890 +20715895 44 17968651606327677885 +20775438 99 16835396242101258327 +21029758 11 18343017809388377825 +21267235 1 18338527424895446035 +21285901 2 17968649411757385615 +221357 26 18411689977555341829 +22393880 68 18411972564421991375 +23402539 116 18408603669511020804 +23522609 53 10375024275695178970 +23559900 14 18339919415322248224 +23569914 152 17049362939146252861 +2871803 45 18411982438430556854 +3004659 81 18115021905521160538 +335352 9 18408041822857883588 +34934 24 18334293149951032922 +350125 39 18263936591128116923 +3545911 37 18408044021960396435 +465052 167 11599716329143061805 +484989 97 18192989547132900199 +5104073 3 18335144154607526386 +5283173 99 18335132047327171109 +59755656 215 18336550426555090950 +9709674 26 18270128907018552150 + +> +505.72 +12.03 +2.19 +1.24 +4.25 +0.41 +-0.21 +-1.64 +4.3 +-0.46 +-0.28 +-0.61 +-0.18 +0.31 + +> +1100.714 + +> +272.4 + +> +2 +5 +10 + +$$$$ +5853 + -OEChem-09031415243D + + 20 19 0 1 0 0 0 0 0999 V2000 + 3.2288 0.6477 0.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5223 -1.6782 1.1937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2391 -0.7081 -1.4454 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9569 0.0717 -0.4660 P 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1005 1.1667 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3306 -1.1894 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8083 1.8868 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8687 -0.2745 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5694 0.6963 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8189 -0.1963 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4240 1.5051 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5061 -1.9277 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3701 1.0059 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0211 1.6160 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4018 1.9931 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6801 2.2036 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4690 0.6181 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4066 -2.4171 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3779 -1.2686 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6379 -2.6899 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 20 1 0 0 0 0 +M END +> +5853 + +> +0.6 + +> +3 +7 +4 +2 +9 +5 +10 +6 +8 +1 + +> +13 +1 -0.29 +10 0.87 +11 0.28 +12 0.28 +14 0.4 +2 -0.29 +3 -0.29 +4 1.24 +5 -0.55 +6 -0.55 +7 -0.68 +8 -0.7 +9 0.28 + +> +4 + +> +3 +1 7 acceptor +1 7 donor +1 8 acceptor + +> +12 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000016DD00000003 + +> +14.7207 + +> +15.224 + +> +12382932 28 18335692811141660784 +12423570 1 9956296004142142822 +12524768 44 18129094533343550116 +12932764 1 17385435497706736536 +14648413 74 17774449286987327864 +15775835 57 17894905217889351618 +16945 1 18113907030605124861 +20201158 50 18042668675851660571 +20645464 45 18343299228219023856 +20653085 51 16916228745770090617 +20653091 64 18262800790841803792 +20715346 28 17775012283968975316 +23235687 12 16732984197987961350 +23526113 38 17199974157856816838 +23552423 10 18188214328686601991 +3248919 1 18343577439099879620 +5084963 1 17560538273158799303 +68250623 7 18052853434805722261 + +> +232.94 +4.27 +1.94 +1.45 +0.44 +0.15 +0.4 +-0.15 +-1 +-0.89 +-0.45 +0.35 +0.23 +-0.12 + +> +398.057 + +> +156.8 + +> +2 +5 +10 + +$$$$ +5850 + -OEChem-09031415243D + + 49 50 0 0 0 0 0 0 0999 V2000 + -3.7234 -0.4992 -0.0593 N 0 3 0 0 0 0 0 0 0 0 0 0 + 3.7193 0.4886 -0.0549 N 0 3 0 0 0 0 0 0 0 0 0 0 + -5.0110 -0.6514 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9253 0.7695 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9609 -0.7608 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9987 0.6651 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5167 -0.3424 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5140 0.2837 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9993 0.3039 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1252 1.4602 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1778 -1.4261 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0165 -0.2518 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2683 -0.1618 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2360 0.1720 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0187 -0.0460 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5204 -1.7120 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4851 1.7084 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7871 -0.3491 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3388 -1.6954 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1423 0.4566 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0612 1.4310 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1717 -0.4266 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1022 -1.4327 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7790 0.3397 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2962 1.7182 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6905 0.5335 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4569 -1.2382 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4678 1.1387 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6881 -0.6284 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4762 -0.1644 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7855 0.6105 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8206 2.0574 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6297 2.1224 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7037 -2.0631 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8867 -2.0446 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8084 -0.5461 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4832 0.2429 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3004 0.7219 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1037 -1.0234 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2858 -0.6346 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0626 1.0969 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1335 0.7903 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0988 -0.9574 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7916 -1.4821 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2023 -2.5577 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4783 -1.9416 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7530 1.4714 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1549 2.5391 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4342 1.9634 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 17 49 1 0 0 0 0 +M CHG 2 1 1 2 1 +M END +> +5850 + +> +0.8 + +> +1 +6 +25 +2 +19 +28 +26 +18 +27 +10 +14 +8 +24 +15 +12 +22 +20 +4 +21 +17 +9 +5 +16 +7 +13 +23 +11 +3 + +> +10 +1 -1.01 +16 0.5 +17 0.5 +2 -1.01 +3 0.5 +4 0.5 +5 0.5 +6 0.5 +7 0.5 +8 0.5 + +> +8 + +> +4 +1 1 cation +1 2 cation +5 1 3 4 9 10 rings +5 2 5 6 11 12 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000016DA00000001 + +> +49.9016 + +> +20.297 + +> +10354089 29 15791732996822460224 +10447042 23 17346596353415021214 +10680689 15 18408885165983829379 +10803635 8 18131347501646789695 +11045977 3 9151162160461714893 +11287383 113 18334298694584734226 +11315181 36 10519982686568428011 +11796584 16 17989487424715149438 +11858739 19 17846502491753367318 +12091667 2 18334575758751422691 +12516196 113 12607403290965267931 +12616971 3 18334012834441113765 +12730499 353 10737289026827168064 +12815109 37 16056880230028847018 +12916748 109 17967253095871527153 +13167823 11 18410853291201800071 +13533116 47 17131554943044401390 +13955234 65 12757142494746495384 +1420 363 17385728001932538809 +14251731 8 18060419118450192894 +14251752 14 18340484478283105833 +14251764 18 16081367467114524080 +14251764 46 17095242518810701243 +14252887 29 13829861214343652732 +14573314 32 18408886196179809988 +15183329 4 18410856520990365314 +15778101 99 18187927223804851477 +15788980 27 18410857676336652271 +17834076 25 16443066092672260650 +17844677 252 18187091675801753177 +17857418 61 16988842761242344714 +18186145 218 17022897995018914956 +18222031 100 14261354665401748224 +19433438 28 17748827440560975625 +19489759 90 18186520995128524425 +200 152 14549018780238249371 +20281389 69 18408884023459621361 +20645477 70 18201444645157184038 +21315759 40 15719391737121118203 +220451 1 18131637806907507798 +22061861 79 18202285775303749838 +22646028 1 15697999634590859322 +23402539 116 18410006650041740997 +23536379 177 18411138021736879794 +23559900 14 17632006550544266050 +26918003 58 17131833178882248834 +29717793 49 17203334390609970076 +300161 21 17917987291482641954 +3004659 81 18343585127529234782 +314173 85 15267351733570307065 +32948 21 18343018882660709848 +3545911 37 17312822667413243633 +4214541 1 18407478868925966681 +42788 4 18334576845309537729 +474229 33 11386370335400226969 +542803 24 15864072065578441179 +54446538 1 18040434395515433469 +59755656 215 18341335487915483070 +59755656 520 17095241423837063259 +633830 44 17894909671881265738 +90127 26 17822018630770720761 + +> +339.89 +16.82 +1.38 +1.04 +0.31 +0.01 +-0.03 +0.07 +-0.59 +-0.05 +-0.42 +0 +-0.01 +0.28 + +> +658.957 + +> +209.7 + +> +2 +5 +10 + +$$$$ +5833 + -OEChem-09031415243D + + 61 65 0 1 0 0 0 0 0999 V2000 + -1.5041 -2.1484 -0.7260 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7095 0.4473 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8802 0.4827 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5087 1.3451 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7689 -3.8329 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2245 0.5711 0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1733 -0.5575 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2027 -0.1527 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4877 -0.1828 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7349 1.1240 0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7119 1.7458 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8810 -1.7471 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1164 1.6124 0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3377 2.2435 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3597 -1.5792 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2474 -1.3059 0.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4877 1.0778 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6676 -0.3017 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0606 0.4053 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6061 -0.8061 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7312 2.8029 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9789 2.1244 2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1506 -0.5746 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7087 0.1749 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3783 2.3907 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1571 0.3237 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4537 1.3734 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6975 -3.3438 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6334 -3.7123 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0361 -0.8039 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0478 0.1209 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9104 0.8183 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5959 1.4484 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4312 2.5733 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4851 -2.7027 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7726 -1.7358 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4483 2.7433 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0132 3.0154 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9961 -1.6583 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6610 -2.3897 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8777 -2.0742 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9031 0.2997 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2067 1.9054 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5879 1.4490 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4648 0.6491 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0487 -1.0719 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4953 -0.5255 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3822 -1.5759 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9937 3.5902 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5120 3.2776 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4523 1.4307 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4384 3.0767 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9655 2.2983 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5430 -0.1817 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3881 -1.6369 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6554 1.9651 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8404 3.2663 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7941 -0.5541 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0791 -4.1619 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1821 -2.8312 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3586 -4.4454 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 27 2 0 0 0 0 + 5 28 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 26 2 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 22 53 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 54 1 0 0 0 0 + 23 55 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 56 1 0 0 0 0 + 25 57 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 58 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 29 61 1 0 0 0 0 +M END +> +5833 + +> +0.8 + +> +1 + +> +18 +1 -0.37 +13 0.14 +16 0.23 +19 -0.28 +2 -0.43 +20 0.14 +23 0.06 +24 0.66 +25 0.06 +26 -0.14 +27 0.49 +28 0.65 +29 0.06 +3 -0.57 +4 -0.57 +5 -0.57 +58 0.15 +9 0.28 + +> +4.2 + +> +7 +1 3 acceptor +1 4 acceptor +5 2 9 18 23 24 rings +5 6 7 9 12 15 rings +6 13 19 21 25 26 27 rings +6 6 7 8 10 11 14 rings +6 8 10 13 16 19 20 rings + +> +29 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +000016C900000001 + +> +96.3528 + +> +35.653 + +> +10366900 7 17775560914585925448 +10498660 4 18187933833163310656 +105312 117 18335140843509260351 +11135609 187 18265609893170410985 +11513181 2 18049724009911830141 +11578080 2 17558535062189451449 +12011746 2 18412261701172348420 +12236239 1 17022906748874492296 +12422481 6 18055657220439791763 +12788726 201 17916862413878411841 +13140716 1 18197227047042962171 +13383661 66 16772943869436361991 +13540713 4 18127962220813223096 +13583140 156 17676499340665906257 +13690498 29 18267317593214869662 +14251757 5 18409730694462392495 +14790565 3 17979364053243300992 +14950920 106 12678885922342694415 +15131766 46 15214740149874532182 +15463212 79 18186516575338437547 +15788980 27 16588034485266920528 +16087824 20 18408889539020081683 +16752209 62 18268986501604904817 +17349148 13 17988361468588369468 +17492 54 18261939762190507053 +18608769 82 18041288729304142369 +19319366 153 17677329407425591363 +19958102 18 18267871592461467662 +20511986 3 17749660831909891952 +20775438 99 17552593288642173271 +21033648 29 18341884152459901889 +21344244 181 17917419939842260623 +22393880 68 18410289246411234114 +22907989 373 18339655519920869909 +23402539 116 18261396685098249734 +23557571 272 18200021988141428570 +23559900 14 18272645792292946096 +24893992 56 10735581537505217997 +25147074 1 17895740843043768578 +255183 451 17549256382511765815 +32027 91 17842856421471575430 +34934 24 18114461171875930472 +4015057 19 17560795546137326208 +4058900 60 18046344124992126621 +484989 97 18264481957891987047 +59025328 239 16908872214554592631 +59755656 520 18199761266968996553 +633830 44 16370736911437293530 +70251023 43 18123756610349148675 +7237137 82 18337678606218837342 + +> +577.18 +11.22 +3.64 +1.64 +12.4 +3.04 +0.02 +-0.72 +5.27 +-5.69 +0.31 +-0.44 +-0.26 +0.44 + +> +1232.65 + +> +325 + +> +2 +5 +10 + +$$$$ +5819 + -OEChem-09031415243D + + 35 36 0 1 0 0 0 0 0999 V2000 + 0.1456 -0.7021 -3.2374 I 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6342 -2.5402 2.5616 I 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5942 -0.2322 -0.4190 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8786 3.3285 1.1090 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4387 -1.8017 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2006 2.1698 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3952 1.8399 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9129 2.3590 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6938 0.6242 1.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0749 -0.8508 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3742 0.5785 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5991 -1.1048 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8410 -1.5827 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0343 -0.8548 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1052 -1.5708 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6725 -1.0897 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4791 -1.8174 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4040 1.5710 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3093 -0.7591 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8017 0.4555 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6685 -0.9539 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5469 0.0980 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6802 1.5074 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0527 1.3287 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6165 -1.0719 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4434 -1.5837 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6447 0.9214 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3090 -1.7676 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6522 -0.4826 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7088 0.0053 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3949 0.2563 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7444 0.6444 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0312 -1.9213 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2310 2.8182 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8199 2.0536 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 24 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 33 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 24 2 0 0 0 0 +M END +> +5819 + +> +0.8 + +> +1 +7 +14 +22 +4 +5 +20 +21 +11 +9 +16 +12 +10 +2 +19 +23 +17 +13 +6 +15 +18 +8 +3 + +> +32 +1 -0.08 +10 0.14 +11 0.33 +12 -0.14 +13 -0.15 +14 -0.15 +15 0.08 +16 0.08 +17 0.08 +18 0.66 +19 0.08 +2 -0.08 +20 -0.15 +21 -0.15 +22 0.08 +23 0.08 +24 0.08 +28 0.15 +29 0.15 +3 -0.08 +30 0.36 +31 0.36 +32 0.15 +33 0.15 +34 0.5 +35 0.45 +4 -0.08 +5 -0.17 +6 -0.65 +7 -0.57 +8 -0.53 +9 -0.99 + +> +5 + +> +13 +1 1 hydrophobe +1 2 hydrophobe +1 3 hydrophobe +1 4 hydrophobe +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 cation +1 9 donor +3 6 7 18 anion +6 12 13 14 15 16 17 rings +6 19 20 21 22 23 24 rings + +> +24 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000016BB00000001 + +> +69.0987 + +> +66.029 + +> +10006869 2 17972020454231449901 +10165383 225 17821449036861445606 +11763715 3 17399250023354042990 +12236239 1 17275107258428813414 +12596602 18 15575007199035956725 +12633257 1 17532081877360907868 +12788726 201 18340488838556113552 +13103583 49 14562539453318960509 +13149001 5 14763768871103977471 +13402501 40 18410011026814479673 +13544653 18 10953457423204011331 +13583140 156 18341904021015457815 +14178342 30 17313115167698377131 +14279260 333 18267584616480956702 +14466204 15 18410004417175816040 +14739800 52 18189041024129029577 +14790565 3 17476075104970475696 +15209294 21 18040434369766669999 +15238133 3 18335707169802945492 +15295992 7 18336552736593030810 +15475509 84 17393590398934442025 +19930381 70 16540721743423659219 +20511986 3 17274528937129973730 +20723712 36 16950291693107653143 +20739085 24 16733550386173254683 +21033648 29 17967251983981360665 +21279426 13 18411422804598024524 +21475661 188 18408880758920368945 +21709351 56 18059853999527796454 +23227448 37 18342173418791402519 +23402539 116 13686303469704314790 +23419403 2 15232405212402377215 +2838139 119 18202561757112565429 +3633792 109 16056052246871964262 +392239 28 18115322171491007707 +4325135 7 17989207058514870511 +469060 322 16038016270257117290 +5081480 168 16627182489199555045 +57724786 102 18190180268948023868 +5895379 119 17626098646792586137 +5951187 136 17262998057784145413 +59755656 520 18186519920997011938 +633830 44 18335411413822767622 +9981440 41 16905225185956029032 + +> +513.19 +11.91 +3.12 +2.21 +1 +1.93 +-1.06 +6.08 +0.27 +0.34 +1.7 +-0.58 +-1.26 +1.12 + +> +1008.297 + +> +318.8 + +> +2 +5 +10 + +$$$$ +5808 + -OEChem-09031415243D + + 32 32 0 1 0 0 0 0 0999 V2000 + -0.9139 -2.2051 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7763 0.3607 1.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5115 0.8004 -0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1146 -0.3886 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7199 -0.9165 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7717 0.0676 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1156 0.5522 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6834 -0.4559 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9033 1.9304 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5116 0.0211 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5881 -0.2587 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0322 -0.2418 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8820 0.1654 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3261 0.1826 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2510 0.3862 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8417 -1.0316 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6927 0.1697 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5481 1.0390 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0324 0.6381 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2718 -1.3106 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7690 2.5733 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7859 1.8745 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0376 2.4507 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6711 -0.9605 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2796 0.6973 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6717 -0.0810 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2990 -0.4312 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3323 -0.4097 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1591 -2.7660 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6084 0.3494 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3459 0.1595 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0153 0.8896 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 29 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 +M END +> +5808 + +> +0.6 + +> +2 +25 +28 +3 +29 +12 +26 +7 +17 +27 +30 +13 +4 +1 +8 +23 +5 +20 +11 +10 +15 +19 +21 +6 +9 +22 +14 +24 +16 +18 + +> +20 +1 -0.68 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.08 +2 -0.53 +20 0.36 +27 0.15 +28 0.15 +29 0.4 +3 -0.53 +30 0.15 +31 0.45 +32 0.45 +4 -0.9 +5 0.42 +6 0.27 +7 0.27 +8 -0.14 + +> +4 + +> +8 +1 1 acceptor +1 1 donor +1 2 donor +1 3 donor +1 4 cation +1 4 donor +3 7 9 10 hydrophobe +6 8 11 12 13 14 15 rings + +> +15 + +> +1 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +000016B000000002 + +> +27.2764 + +> +40.603 + +> +10354089 29 16732989734000436796 +10465860 228 18042969778923547691 +10498660 4 18129380398204644577 +11287383 113 16702016513385001495 +11543360 7 15769765862811983325 +12236239 1 17748827435959806431 +12251169 10 15646776708068334007 +12500047 106 18272090543347690134 +12507560 40 15430024444640442991 +12730499 353 17346605187931063135 +12916748 109 18411707582125069345 +13081056 2 17632574950901129161 +13675066 3 14056721240620439839 +14252887 29 14201394980550666252 +15477762 27 14548749382678030660 +15775835 57 17967536787072305709 +16945 1 15719945973408932374 +18186145 218 17418097602779596491 +19107657 47 16298382461928509613 +200 152 13758080683675938678 +20233049 118 18408326587880178636 +20281407 28 10809340018735120129 +20645477 56 17988920119474511579 +20645477 70 15554453993828420204 +21119208 17 15123791777613291157 +212847 35 18410291385046458864 +22485316 2 9655570803769699309 +22854114 59 15646773396822537641 +23048698 100 16950564372165291001 +231179 274 17774996873563091720 +23402539 116 18272646852843445221 +23402655 69 15410897344753512305 +23557571 272 18130517439087393127 +23559900 14 18202008729045054294 +26918003 58 13767929031185971293 +3060560 45 16056880225992609308 +314173 85 11025795384275564087 +3268164 11 18272078384717132101 +4028521 119 17775566408102492873 +4047638 21 17775283876257670818 +42 15 14996281401376434793 +474 4 16807024357593965908 +4990 188 17418096498951824559 +522135 26 14764348223747946645 +5281201 14 16845299310797331001 + +> +286.1 +9.74 +1.28 +1.26 +8.12 +0.09 +0.16 +-3.16 +1.77 +0.38 +-0.1 +-0.99 +-0.02 +-1.13 + +> +580.914 + +> +167.9 + +> +2 +5 +10 + +$$$$ +5803 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + -0.0582 -1.5293 -3.0542 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0571 -1.5441 3.0487 I 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1506 3.4111 0.0099 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0775 -1.8737 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5765 1.9127 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0649 1.9348 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3177 2.1177 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8673 -0.5669 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2193 -1.4444 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2831 -0.0977 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2052 -0.7836 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2056 -0.7892 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8810 -1.2224 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8815 -1.2279 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0692 -0.9105 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7133 0.4273 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3957 -1.3067 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3166 1.4122 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7144 1.3987 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3968 -0.3353 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0561 1.0174 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8126 -0.4628 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8104 -0.4677 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7304 -0.6053 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7309 -0.6152 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6861 0.7746 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6624 -2.3592 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4398 -0.6401 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5816 2.8935 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6676 2.8228 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 27 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 28 1 0 0 0 0 +M END +> +5803 + +> +0.6 + +> +1 +20 +4 +26 +31 +7 +25 +33 +10 +9 +6 +18 +28 +24 +5 +17 +27 +22 +8 +16 +2 +32 +30 +23 +3 +15 +14 +12 +29 +19 +11 +13 +21 + +> +28 +1 -0.08 +10 0.2 +11 -0.15 +12 -0.15 +13 0.08 +14 0.08 +15 0.08 +16 -0.15 +17 -0.15 +18 0.66 +19 0.08 +2 -0.08 +20 -0.15 +21 0.08 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.5 +3 -0.08 +30 0.45 +4 -0.17 +5 -0.65 +6 -0.53 +7 -0.57 +8 -0.14 +9 0.08 + +> +4 + +> +10 +1 1 hydrophobe +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 5 acceptor +1 6 donor +1 7 acceptor +3 5 7 18 anion +6 15 16 17 19 20 21 rings +6 8 9 11 12 13 14 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000016AB00000001 + +> +63.3769 + +> +50.804 + +> +10165383 225 17275111656158559959 +10498660 4 18338797819336463941 +11640471 11 17678185897446033359 +11796584 16 8502389826939686784 +12539773 59 14889927131754235756 +12596602 18 17023182777315928120 +12969540 114 16486968531576755186 +133893 2 17200548176495419342 +13911987 19 16558754546242596582 +13965767 371 17174623749506590637 +14178342 30 16660938711763800979 +14341114 328 18333165068031953585 +14739800 52 18337372934150969968 +14787075 74 17752204152486641523 +14790565 3 17909554952822915073 +14957384 54 17756134601502421105 +15163728 17 18198647517281826748 +15209294 21 17894625985265487938 +15961568 22 18411421708691132037 +19930381 70 16105288793669029884 +21652331 79 18409729577406826897 +21756936 100 18339070618753231412 +23114952 82 17559687122362506191 +23227448 37 18341331213905675637 +23557571 272 18272094898623746263 +23559900 14 18127413349831526999 +238 59 16269085845678349549 +2748010 2 14978251760297720294 +2838139 119 18342451599686926828 +3060560 45 15840971287740485759 +3472631 163 18338515240748382781 +351380 180 18409448094267235208 +392239 28 17895769520307912425 +4340502 62 17023195868993067713 +44802255 64 17914914256121890276 +46194498 28 17701829782325246205 +474 4 17822294629938175580 +5104073 3 18114184090735186275 +56616090 13 18410288155347181328 +568465 68 13407085768552802595 +7097593 13 17102262686001203475 +7288768 16 17462839114932459360 +7808743 9 18412541003064347481 +9981440 41 18334577988098289530 + +> +444.5 +8.76 +3 +2.28 +2.1 +2.85 +-0.01 +6.64 +0.05 +-0.82 +0.01 +0.58 +-2.27 +0 + +> +890.509 + +> +270.9 + +> +2 +5 +10 + +$$$$ +5775 + -OEChem-09031415243D + + 40 42 0 0 0 0 0 0 0999 V2000 + -4.2454 -2.3041 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2315 0.2729 -0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4254 2.0521 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5801 3.2607 0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2260 1.3337 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0795 2.2398 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0108 3.0739 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7676 3.8735 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7076 -0.7762 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6259 0.2016 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9200 -1.7495 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3809 -0.7919 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2543 -1.0306 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3074 1.3664 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5228 -2.8026 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8349 -2.7707 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2957 -1.8132 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6101 -1.1005 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6632 1.2963 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3145 0.0630 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5007 -3.8947 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8187 0.9508 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5857 1.9169 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7078 3.6901 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5285 2.6525 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6263 3.8381 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8573 4.9228 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9592 1.3230 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3898 -1.7330 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2078 -0.0269 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7344 -1.9518 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8327 2.3398 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0017 -3.5367 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8237 -1.8283 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2114 2.2018 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3709 0.0222 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3066 -3.5479 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9962 -4.7387 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9699 -4.2466 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1773 -2.1662 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 40 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 +M END +> +5775 + +> +0.8 + +> +1 +7 +13 +10 +3 +22 +14 +5 +17 +4 +15 +8 +23 +19 +20 +6 +12 +16 +26 +18 +25 +24 +21 +27 +11 +9 +28 +2 + +> +31 +1 -0.53 +10 0.1 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.14 +16 -0.15 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.14 +28 0.4 +29 0.15 +3 -0.82 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 -0.7 +40 0.45 +5 0.43 +6 0.44 +7 0.37 +8 0.25 +9 0.1 + +> +4.6 + +> +7 +1 1 donor +1 2 cation +1 3 donor +3 3 4 6 cation +5 3 4 6 7 8 rings +6 10 13 14 18 19 20 rings +6 9 11 12 15 16 17 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000168F00000001 + +> +89.7929 + +> +35.527 + +> +10006869 2 16537633666850760577 +10090160 65 17906448084890603639 +1100329 8 17762058739793208216 +11578080 2 17386274390149377524 +11646440 116 17621884189287303641 +12553582 1 18051424976207489183 +12592029 89 18266744768930674448 +12714826 92 17388542597112620679 +12788726 201 17759262703562301846 +12839892 36 18049148157997977035 +13083527 12 18266439066439403911 +13140716 1 17978512258243591243 +13149001 5 17610309707068105629 +13533116 47 18408325506360537099 +136203 1 17473544646896838712 +138480 1 18410855417473998448 +14178342 30 18045794643855529393 +14223421 5 18336265738594273701 +14347424 109 18339100250218423955 +14787075 74 18040721333980772850 +14790565 3 18337396066792597612 +14863182 85 17827935240711318511 +14955137 171 18412255152101200072 +15927050 60 17979920729150829294 +17492 89 18409450310835117043 +17980427 23 17773868697830341525 +18915476 22 18118939581625644479 +19591789 44 17979355583635526702 +20028762 73 17405718454586890767 +20197701 30 17979347895607306049 +20510252 161 17259335575333398768 +20567600 347 18047758379585034955 +20600515 1 17984142556567667113 +20905425 154 18410301276361747892 +21421861 104 18338810000027044763 +21524375 3 17981895446906125133 +21650355 55 17905605506184602311 +21731228 192 17907304603768431808 +22956985 138 18187639245641214466 +23366157 5 18259993686079476573 +23419403 2 17897423052478131860 +23557571 272 17765151666708666806 +23558518 356 17331958829681584548 +23559900 14 18412537687702996739 +23728640 28 17544750592202127848 +3091708 16 9287775372285361138 +352729 6 17469053605838205175 +43471831 8 18194120939474037693 +4409770 3 17395849865238285989 +5104073 3 18338254721486471411 +58807428 26 18051692444958087952 +5902787 121 18263083219269748491 +59755656 215 18335422430324126893 +59755656 520 17834671982719787340 +6138700 20 18411147948408822316 +7097593 13 18410857629503436275 +7364860 26 18412269449451352557 +81228 2 17547851854446717228 +9981440 41 18049438442211204873 + +> +411.36 +6.62 +5.09 +1.05 +5.29 +3.76 +0.1 +-5.42 +-1.69 +-5.22 +-0.65 +-0.48 +-0.1 +-0.07 + +> +887.992 + +> +228 + +> +2 +5 +10 + +$$$$ +5757 + -OEChem-09031415243D + + 44 47 0 1 0 0 0 0 0999 V2000 + 5.0614 1.1501 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8575 0.1485 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6642 0.5840 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9839 -0.6954 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5151 -0.7803 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2462 0.4358 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.0948 0.3353 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9554 1.7926 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9440 -1.8059 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4403 1.7758 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3365 -1.1612 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1545 -2.0728 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6653 0.7312 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7395 0.3642 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5687 -2.1589 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3535 -0.8743 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5552 1.5065 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7366 -0.9297 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9294 1.4358 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5198 0.2188 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0040 -0.6750 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4403 -0.7504 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1782 0.3544 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1534 0.5204 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1053 1.7938 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3881 2.7297 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8553 -2.6878 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7631 -2.1275 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2521 2.0029 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0007 2.6014 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9234 -1.3215 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9008 -1.6102 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4101 -2.9540 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1885 -2.1013 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1676 1.6589 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6577 0.7696 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1880 -0.0912 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5119 -2.4285 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1033 -2.9658 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9356 0.8680 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1405 2.4755 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2044 -1.8813 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5261 2.3416 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2408 1.0380 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 40 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 44 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 42 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 43 1 0 0 0 0 +M END +> +5757 + +> +0.6 + +> +1 + +> +16 +1 -0.68 +14 -0.14 +15 0.14 +16 -0.14 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 0.08 +40 0.4 +41 0.15 +42 0.15 +43 0.15 +44 0.45 +6 0.14 +7 0.28 + +> +1.4 + +> +7 +1 1 acceptor +1 1 donor +1 2 donor +5 3 4 7 9 11 rings +6 14 16 17 18 19 20 rings +6 3 4 5 6 8 10 rings +6 5 6 12 14 15 16 rings + +> +20 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000167D00000001 + +> +68.4596 + +> +35.62 + +> +10 15 18262512710780645640 +10411042 1 16969703283687688743 +10616163 171 18338239395883154686 +10967382 1 18410012100429229070 +11132069 177 18409162216832884669 +11578080 2 17201347718505248258 +12011746 2 18410859841042374310 +12107183 9 17690845558000159065 +12236239 1 13470690338792453460 +12251169 10 18335139816864396069 +12403259 415 18410852127603240605 +12403814 3 17530960289353343621 +12500047 106 18271238421624861530 +12592029 89 18334859377112304987 +12788726 201 17703518696578858128 +128620 24 11818992989152349105 +13140716 1 18192429898953651512 +13533116 47 17846218813073552003 +13544592 145 18272379637759764926 +13675066 3 18341893012844745609 +14178342 30 18123731313450613666 +14341114 176 18409738343777605753 +14866123 147 17046555868986690930 +15042514 8 18263932206156989787 +15196674 1 18410012108982090935 +15256400 18 18410857620686823693 +15295992 7 17845930826899781123 +15536298 74 18413671296627645270 +1601671 61 18409168826940819996 +16945 1 18266170819592368622 +17349148 13 18412820287929204701 +17804303 29 18410296916890392117 +1813 80 16950285091842931756 +18186145 218 17417805158171412875 +19141452 34 18413108389914235807 +192875 21 13830133918406568194 +19591789 44 18192993725128068838 +200 152 18131627885965453901 +20028762 73 18272929458099065015 +20261772 1 18410856577167961319 +20510252 161 18341895147623301209 +20645477 70 18200878374956666302 +21033648 29 18271512131406579929 +21267235 1 18337399244825179854 +21279426 13 18124035632930519374 +21421861 104 17895744090149736410 +22854114 59 18412546505207311417 +22892500 29 17274814788166584896 +23184049 59 18410576175690384255 +23402539 116 18342170081765240151 +23557571 272 17773880972535682807 +23558518 356 17682680979747269074 +23559900 14 18413389822146813342 +2748010 2 18337666399911122230 +3004659 81 18260835844047909814 +335352 9 18410013195572088855 +34934 24 18411133675799850702 +350125 39 18409735045496469133 +351380 180 18409730664571278687 +3545911 37 18411703192367818988 +4214541 1 18409167684326479901 +465052 167 17967541176940287083 +495365 180 17346587600050392546 +5104073 3 18409449150412323065 +542803 24 17346883342628774985 +59755656 215 18335983048405458773 +69090 78 18341891905091661271 +77779 3 18409450271409361990 +7832392 63 18341046427736201710 +9709674 26 18410862087368844367 +9999458 23 17967819357476725574 + +> +399.85 +9.72 +2.11 +0.84 +3.73 +0.39 +0.22 +-1.2 +1.2 +-0.24 +-0.15 +-0.38 +-0.13 +0.32 + +> +871.414 + +> +217.1 + +> +2 +5 +10 + +$$$$ +5756 + -OEChem-09031415243D + + 45 48 0 1 0 0 0 0 0999 V2000 + -4.7620 1.4607 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9267 -1.4867 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 -0.0248 -0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3830 0.7939 -0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.7765 -0.5484 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3014 -0.6766 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4977 0.4622 0.5642 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.8347 0.5771 0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6367 1.9243 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7741 -1.5894 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1398 -0.8837 -0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1170 1.8542 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2952 -2.0257 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3376 1.0389 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9938 0.3401 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7198 -2.1443 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5586 -0.9066 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8576 1.4367 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9437 -1.0117 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2329 1.3163 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7758 0.0936 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8263 -0.5962 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 -0.5829 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3978 0.3151 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9171 0.7134 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8156 1.8618 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0162 2.9029 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5693 -1.8324 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7256 -2.5176 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7051 -0.9541 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1095 2.1393 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3441 2.6198 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2991 -2.8580 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2963 -2.1226 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3185 1.0572 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8837 0.2757 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7903 2.0061 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6810 -2.3488 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2027 -3.0040 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6507 1.1966 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4061 -1.4893 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4806 2.4073 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3743 -1.9680 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8678 2.1880 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5350 0.8391 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 40 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 41 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 45 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 42 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 +M END +> +5756 + +> +0.6 + +> +1 + +> +19 +1 -0.68 +11 0.28 +15 -0.14 +16 0.14 +17 -0.14 +18 -0.15 +19 -0.15 +2 -0.68 +20 -0.15 +21 0.08 +3 -0.53 +40 0.4 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +45 0.45 +7 0.14 +8 0.28 + +> +1.4 + +> +9 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 donor +5 4 5 8 10 11 rings +6 15 17 18 19 20 21 rings +6 4 5 6 7 9 12 rings +6 6 7 13 15 16 17 rings + +> +21 + +> +6 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000167C00000001 + +> +74.2287 + +> +45.769 + +> +10366900 7 14634867557166041548 +10498660 4 18408881815471709348 +10616163 171 18342176661191225455 +10967382 1 18412824672906268922 +11578080 2 17170384113825671127 +12011746 2 18411129260758035031 +12236239 1 17821728334590177112 +12403259 226 18337386038032801164 +12403259 415 18341045307013644088 +12403814 3 17821444647541895957 +12788726 201 17416121677548336001 +128620 24 18259987071787480132 +13140716 1 17906450279017531290 +13214271 11 18412543211104506687 +13224815 77 18410290298356338418 +13288520 33 18412266155443434557 +13402501 40 18410857689327146770 +13583140 156 16879042266117902944 +13862211 1 18412539946412890586 +14787075 74 18336827605741377619 +14790565 3 18412833503101073441 +15196674 1 18411699885137473578 +15536298 74 18272369771897742464 +15788980 27 16487253266417825780 +16945 1 18195518199487880947 +16988056 13 14073547831380438037 +17349148 13 18333166172371129568 +17492 89 18337953364020528722 +18186145 218 18410566284718305044 +19591789 44 18268708492387311331 +200 152 17989485220984917552 +20645477 70 18130222662127533518 +21267235 1 18340214071469070595 +21279426 13 18340208462737583054 +21709351 56 18335414686113003020 +221357 26 18201720635143912556 +221490 88 18340211774009947650 +23402539 116 18341607131584984838 +23402655 69 18271804588350415164 +23557571 272 18411426123895724422 +23559900 14 18343015602038853792 +25 1 18411413986756034566 +2748010 2 18268418204137423560 +2871803 45 18411132528500133782 +3004659 81 18334862676570321518 +3323516 105 18413387656971489360 +335352 9 18340768156636172148 +34934 24 18338794516574957659 +350125 39 18411703192821817992 +3545911 37 18410856542512823877 +4214541 1 18411136935110160201 +474 4 18040442092027937668 +474229 33 18410856581468437226 +4990 188 18060707186697419350 +5104073 3 18410573955113184723 +542803 24 17675926499608374260 +58051976 378 18342738477478801156 +59755656 215 18410858746079369566 +77779 3 18411700984580471082 +9709674 26 18412832369340476974 + +> +414.56 +10.29 +2.14 +0.86 +4.28 +0.22 +0.22 +-0.13 +0.43 +-0.47 +-0.11 +-0.48 +-0.14 +0.64 + +> +903.293 + +> +225.3 + +> +2 +5 +10 + +$$$$ +5755 + -OEChem-09031415243D + + 54 57 0 1 0 0 0 0 0999 V2000 + 3.0274 0.1722 1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0901 -1.8096 -1.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1329 0.3014 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0132 -1.9690 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1048 -0.4832 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8945 0.0399 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9244 1.1740 0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4500 1.0744 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1171 -0.2860 -0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1510 0.4892 0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2544 -1.2923 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7563 2.4381 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1685 -1.4997 -0.3150 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.5869 -0.4234 -0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1815 2.0247 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3340 2.2699 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2214 0.0186 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7516 2.1490 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3577 0.8325 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4273 -0.1749 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6617 -0.5393 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2413 -1.6815 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4824 0.8070 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7892 -1.4531 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3599 -1.7135 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0676 -0.4655 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7354 1.1052 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3257 1.1088 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2194 -0.2444 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1846 -1.3354 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8925 -2.1270 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3910 3.2706 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7452 2.7646 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5833 -2.3857 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8881 2.3654 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4487 2.5298 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8937 3.2024 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3727 2.3550 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3315 0.0030 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7998 0.8917 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8115 -0.8693 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7452 2.2304 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3452 2.9958 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3545 -1.5275 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6897 -0.3926 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0377 0.2015 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7791 -2.6364 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7108 0.6609 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4693 -2.5989 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9966 1.7174 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0185 -2.2067 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9087 -1.2779 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7789 -2.6500 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7102 -1.3306 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 48 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 49 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 24 1 0 0 0 0 + 4 54 1 0 0 0 0 + 5 26 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 53 1 0 0 0 0 +M END +> +5755 + +> +0.8 + +> +1 +2 + +> +22 +1 -0.68 +10 0.34 +13 0.28 +14 0.28 +18 0.14 +19 -0.28 +2 -0.68 +20 0.45 +22 -0.29 +23 -0.14 +24 0.34 +25 -0.14 +26 0.54 +3 -0.57 +4 -0.68 +47 0.15 +48 0.4 +49 0.4 +5 -0.57 +50 0.15 +53 0.15 +54 0.4 + +> +3.4 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +5 6 7 10 12 15 rings +6 14 19 22 23 25 26 rings +6 6 7 8 9 11 13 rings +6 8 9 14 16 18 19 rings + +> +26 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000167B00000001 + +> +85.3201 + +> +61.005 + +> +11089746 13 16415478242689255409 +11405975 8 17632571682193484114 +12035758 1 17988634174017192034 +12166972 35 17676496033968239340 +12236239 1 17676492726658889228 +12403259 226 18409721893736980988 +12403259 415 18273209807392942832 +12422481 6 18272937094033081419 +12553582 1 18336536187920657921 +12596602 18 17530688709981347392 +12633257 1 17346878983073484817 +12788726 201 17559976422780784224 +13009979 54 18040724623498382636 +13140716 1 18269557298632205321 +13224815 77 18341044211649082573 +13583140 156 17605248822522361013 +13675066 3 18131064961016990744 +14178342 30 18198913500106291985 +14341114 176 18333734623655404680 +14420673 8 18266178327554450298 +14955137 171 18343309162431121112 +15196674 1 18410571820488271768 +15209289 33 18259983781737205483 +15375358 24 10015588319642006028 +15685185 35 16883879198764643004 +15788980 27 18334008389213278647 +16945 1 18337660983994285109 +17349148 13 18060416932485737076 +1813 80 17313100882008974301 +18769570 83 14477243734549994283 +19591789 44 18410570712597569590 +19784866 170 18342183258756695319 +200 152 12973881537942763441 +20028762 73 18201432627322284247 +20261772 1 18343581875785096685 +20739085 24 18337118972254936141 +21033648 29 17703208647020917568 +21267235 1 18336833001000990714 +22182313 1 17986679172821566300 +22950370 63 18333453140378929112 +23402539 116 18060124428265145212 +23522609 53 18046380545381841237 +23559900 14 18336539426278234024 +2838139 119 14547354017018741105 +296302 2 11527951166068656197 +335352 9 18339074900239877805 +350125 39 18410016537183479020 +392239 28 18336282214379199563 +465052 167 18334867133532837587 +5104073 3 18130785728103029363 +57724786 102 16486680485511222192 +59755656 215 18261110729706284467 + +> +505.72 +11.4 +2.3 +1.38 +1.23 +0.62 +-0.31 +-3.98 +4.32 +0.34 +0.01 +-0.47 +-0.33 +0.09 + +> +1095.319 + +> +273.1 + +> +2 +5 +10 + +$$$$ +5754 + -OEChem-09031415243D + + 56 59 0 1 0 0 0 0 0999 V2000 + 3.1144 -0.2859 -1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2290 2.1443 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3267 1.6729 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7987 0.5839 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4227 -0.0344 -1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8917 0.1629 0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9976 -1.0770 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4048 -0.9389 0.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1203 0.2887 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2007 -0.3456 -0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2023 1.3572 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6188 0.4571 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2481 1.5819 -0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8852 -2.2363 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3025 -1.8232 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2196 -2.2201 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1566 0.4723 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3459 -0.8879 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6438 -2.0894 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3005 1.5233 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7469 0.8977 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4119 0.4683 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8187 1.5076 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5569 -1.0370 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3417 0.1333 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7297 -0.2757 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 -1.2116 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3282 -0.7923 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1826 0.0413 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1651 1.1932 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7893 2.2693 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6965 2.3364 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5866 -3.1835 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8513 -2.3707 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9799 -1.9801 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6327 -2.4726 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7411 -3.0685 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2414 -2.4588 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5932 1.4674 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2472 0.4542 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8417 -0.2458 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6306 -2.0002 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1861 -3.0161 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0152 1.3502 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9470 2.5298 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0849 0.3299 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5197 1.9601 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7681 0.7560 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8725 -0.7647 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2240 2.2162 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1788 1.7970 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2825 2.9701 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0341 -2.0073 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7358 -1.0838 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8942 -0.6856 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8615 1.2578 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 49 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 52 1 0 0 0 0 + 3 22 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 56 1 0 0 0 0 + 5 25 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 24 2 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 26 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 +M END +> +5754 + +> +0.8 + +> +1 +2 + +> +19 +1 -0.68 +10 0.34 +12 0.14 +13 0.28 +18 -0.28 +19 0.14 +2 -0.68 +22 0.45 +23 0.06 +24 -0.14 +25 0.49 +26 0.34 +3 -0.57 +4 -0.68 +49 0.4 +5 -0.57 +52 0.4 +53 0.15 +56 0.4 + +> +3.8 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 acceptor +5 6 7 10 14 15 rings +6 12 18 20 23 24 25 rings +6 6 7 8 9 11 13 rings +6 8 9 12 16 18 19 rings + +> +26 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +15 + +> +0000167A00000001 + +> +85.0863 + +> +60.996 + +> +10366900 7 17917991672175146074 +10498660 4 18408889524763672473 +10906281 52 18341347607985845683 +11315181 36 18130792282518495720 +12011746 2 18341891904727391439 +12236239 1 18060137604787030645 +12403814 3 17240481403427723823 +12516196 113 17775562044062305241 +12596602 18 13614524056371416254 +12788726 201 17988081067548850729 +13140716 1 18265349476001296808 +13224815 77 18343024371618182666 +14849402 71 10303228262883412618 +14931854 50 18411412878749210413 +15196674 1 18408604725572198827 +15238133 3 14273737309224184039 +15375358 24 18409450292905420890 +15788980 27 17095527309454736952 +1601671 61 18260265248113354012 +16945 1 18261122880046750585 +17349148 13 18410004429580546211 +18608769 82 18261959656616516491 +18681886 176 18337386153770032520 +19862831 5 18409730643049138363 +200 152 17917708003124163943 +20511986 3 18113885079285796338 +20645477 70 18130507435860751606 +21029758 11 18343300379565872769 +21267235 1 18337964470652351643 +21285901 2 17968650511269078327 +21857420 4 12342185328057798381 +221357 26 18341603807813301061 +22393880 68 18413101771327272199 +23402539 116 18409728474217079222 +23559900 14 18340200890230348120 +23569914 152 17049928088149316461 +2871803 45 18411138013479345358 +3004659 81 18187925019821925458 +335352 9 18335420187923670678 +34797466 226 17703794742473936260 +34934 24 18333730204303173866 +350125 39 18336554919000698507 +3545911 37 18408041818700104899 +3633792 109 18264201422821744903 +465052 167 11167937000249878013 +484989 97 18193835071553554375 +5104073 3 18334017155252301027 +5283173 99 18337104575445464629 +59755656 215 18335706001593323438 +59755656 520 18113329825560919743 +9709674 26 18341059514554586038 + +> +505.72 +12.37 +2.14 +1.19 +2.59 +0.54 +-0.2 +-1.82 +4.07 +-0.35 +-0.31 +-0.33 +-0.22 +0.2 + +> +1088.966 + +> +274.5 + +> +2 +5 +10 + +$$$$ +5753 + -OEChem-09031415243D + + 55 58 0 1 0 0 0 0 0999 V2000 + -0.0648 -1.8752 1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2690 0.2890 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2671 -0.3792 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1807 -1.9359 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1000 1.2021 -0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0574 0.0513 0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2827 1.0773 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9394 -0.2620 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4203 -0.4413 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4346 -1.2594 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3092 0.5116 -0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.0020 -1.4916 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9377 2.4513 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1673 2.2719 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3494 2.0402 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2199 0.8346 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3722 -0.0394 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5761 2.1379 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0553 -1.6525 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5054 -0.6870 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5808 -0.1597 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5710 -1.7044 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4439 0.8448 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1710 -0.4147 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9619 -1.4098 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9302 1.1720 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1825 1.0841 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0290 -0.1627 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3979 -1.2452 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0638 -2.1086 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1735 0.3334 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4049 -2.3526 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5747 3.3164 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9415 2.7219 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7284 3.2030 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2149 2.3651 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0906 2.3738 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5993 2.5357 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4966 0.0404 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0348 0.7676 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8762 -0.9830 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5452 2.1964 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1701 2.9971 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7932 -1.6062 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6447 -2.5964 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5320 -0.5606 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8845 0.0101 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2154 -1.7067 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9472 -2.5241 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9025 -1.8771 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0326 -1.0914 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9736 1.7691 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1913 -2.1710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0721 -1.1750 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8778 -1.2875 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 51 1 0 0 0 0 + 2 21 2 0 0 0 0 + 3 24 2 0 0 0 0 + 4 25 1 0 0 0 0 + 4 55 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 23 2 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 25 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 +M END +> +5753 + +> +0.8 + +> +1 +2 +3 + +> +17 +1 -0.68 +11 0.06 +12 0.28 +16 -0.28 +18 0.14 +2 -0.57 +21 0.45 +22 0.06 +23 -0.14 +24 0.49 +25 0.34 +3 -0.57 +4 -0.68 +51 0.4 +52 0.15 +55 0.4 +9 0.14 + +> +3.8 + +> +10 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 donor +5 5 6 11 13 15 rings +6 5 6 7 8 10 12 rings +6 7 8 9 14 16 18 rings +6 9 16 19 22 23 24 rings + +> +25 + +> +7 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +20 + +> +0000167900000001 + +> +79.7462 + +> +50.849 + +> +10366900 7 17966970525741375457 +10498660 4 18041273253920121084 +11961588 58 17240768423528979620 +11963148 33 18340759425274894519 +12011746 2 18259705605263612508 +12166972 35 18060422447023642857 +12236239 1 17775289382622113073 +12403259 226 18412254021887237805 +12403259 415 18335132081713296197 +12788726 201 18335417907417986081 +12916754 54 18343580746456851609 +13224815 77 18187081719882821401 +13533116 47 17917148428292779777 +13583140 156 14057014831484069429 +13862211 1 18410006628857249610 +14787075 74 18334577944800027411 +14931854 50 18261396616115029462 +15142383 8 14979966834721333139 +15196674 1 18410853226808822284 +16752209 62 18336540530343565008 +16945 1 18341884195387845240 +17349148 13 17967531255507758755 +19591789 44 18410851032180546423 +200 152 17989487428724773161 +20028762 73 18201994460779341975 +20645477 70 18409724105966683972 +20691752 17 17386005022733225336 +20775438 99 17552043596784043143 +20871999 31 18335143064102316844 +21033648 29 18113889464184070909 +21267235 1 18340491157690714431 +221357 26 18411980256265573156 +22393880 68 18262508213348350381 +23402539 116 18413103953270794573 +23522609 53 18125192452265805817 +23559900 14 18341324582508273576 +2871803 45 18261105292224420561 +296302 2 14490194899214243024 +335352 9 18412824664991873301 +350125 39 18411984620448503721 +4280585 95 17332809349339842310 +4340502 62 15864077550526043840 +46194498 28 18202569492796812268 +465052 167 18130791195601632815 +474 4 17095537218519380204 +484989 97 18042978759632137747 +5104073 3 18342732984004880521 +59755656 215 18410291385384017271 +7495541 125 17489862765141916834 +9709674 26 18336826489076085569 + +> +491.01 +11.83 +2.35 +1.15 +1.61 +0.66 +-0.42 +-4.14 +3.89 +0.55 +0.1 +-0.23 +-0.29 +-0.16 + +> +1051.882 + +> +267.8 + +> +2 +5 +10 + +$$$$ +5723 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + 5.4110 -0.6223 -0.7213 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4710 -2.0404 0.6332 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0892 2.3725 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5188 -0.0108 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0772 -0.2176 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7816 0.8799 0.5962 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1329 0.8207 0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6285 -0.0672 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0473 1.1520 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4406 1.1755 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1135 -0.0923 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1582 -0.0206 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0890 -1.2633 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4823 -1.2400 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7284 -1.2390 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0591 -1.2679 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8494 -0.1862 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4547 2.9589 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2086 -1.0919 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4966 2.0934 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3984 -2.2336 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0002 -2.1933 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1422 -2.0059 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5879 -2.0648 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6131 1.5990 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5639 3.1669 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1346 2.3010 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9686 3.9026 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6980 -1.5269 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 17 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 29 1 0 0 0 0 +M END +> +5723 + +> +0.6 + +> +1 +35 +34 +22 +20 +7 +29 +32 +38 +3 +16 +36 +6 +25 +11 +33 +26 +2 +30 +27 +37 +13 +12 +15 +14 +19 +17 +28 +23 +31 +24 +5 +8 +9 +18 +10 +21 +4 + +> +25 +1 -0.34 +10 0.08 +11 0.35 +12 0.08 +13 -0.15 +14 -0.15 +15 -0.14 +16 -0.14 +17 0.62 +18 0.28 +19 0.96 +2 -0.34 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.37 +3 -0.36 +4 -0.36 +5 -0.57 +6 -0.51 +7 -0.37 +8 0.09 +9 -0.15 + +> +4 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +6 6 7 11 15 16 17 rings +6 8 9 10 12 13 14 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000165B00000001 + +> +72.9627 + +> +35.527 + +> +10062212 137 18202559596775547263 +10366900 7 17385443207004267097 +11471102 20 18408321103185446352 +12236239 1 18131069346843166715 +12403259 415 17749100111123592901 +12616971 3 18202002162103167111 +12916754 54 18409445929856756751 +13288520 33 18273216374160256087 +13690532 89 18412543189118194546 +13862211 1 18410571743585217906 +14115302 16 17917992806115213523 +14911166 2 18334297569662225970 +15196674 1 18341047536233311927 +15342168 16 17752205243482246469 +15375358 24 11527946781044190735 +15442244 35 18413108355179931489 +15536298 74 18271803570538254512 +17492 89 18196087970098139191 +1813 80 18337117752699950150 +18186145 218 18041549338897075415 +18222031 100 18341896260430975514 +19422 9 18271525402897163439 +200 152 18130784568962862859 +20279233 1 14405188391348787325 +20612939 158 18335424603118792045 +20645477 70 18337106860346473343 +21267235 1 18341900701511678979 +21503847 285 18187643626285913665 +21709351 56 18410285900811065565 +221490 88 18264494055780924027 +22182313 1 18042942381485968124 +2255824 54 18334855052101037674 +23402539 116 18341326687590660478 +23557571 272 14907913651519795049 +23558518 356 17536311793140707138 +23559900 14 18341607165559783314 +29717793 49 18060415829211996373 +312423 11 18341624762410072993 +335352 9 18413388722661358215 +350125 39 18410576150401050461 +4214541 1 18342738494996332321 +465052 167 18411985758082087303 +474 4 18043248135901973661 +5104073 3 18272089456937067251 +542803 24 14706924025969919535 +58051976 100 18410854391135375791 +633830 44 18041551555200439971 +67856867 119 18199742716520195048 +7364860 26 18270398425233533120 +7495541 125 17822018639402638954 +77779 3 18339359773004899215 +9709674 26 18265333000638786787 +9971528 1 18341607127443245120 +9981440 41 17475784828798199880 +9999458 23 18113898290394202366 + +> +348.89 +10.84 +2.17 +0.78 +5.42 +1.27 +0.09 +-3.02 +1.12 +-2.59 +0.31 +-0.08 +0.08 +-0.85 + +> +746.797 + +> +193.8 + +> +2 +5 +10 + +$$$$ +5722 + -OEChem-09031415243D + + 33 35 0 0 0 0 0 0 0999 V2000 + 2.0576 1.0187 0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1173 1.9474 1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1876 -1.2730 -0.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5562 -1.2411 -1.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4934 0.4512 0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5764 -0.4093 -0.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0377 0.5582 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0915 -1.1420 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2027 -0.3181 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2597 -0.5940 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6466 1.9013 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8397 3.1900 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4065 -0.8746 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7825 0.2787 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2582 -2.5064 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4861 -0.8611 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7638 0.9736 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5415 -3.0494 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6555 -2.2267 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4016 4.1766 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6590 1.4437 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6788 2.1107 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7955 2.9624 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8215 3.6447 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4117 -3.1771 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3636 -0.2351 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6739 -4.1133 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7145 -2.0231 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6546 -2.6501 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3892 3.7555 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8040 5.0934 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4334 4.4456 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2571 -0.9573 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 2 0 0 0 0 + 9 16 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 26 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 29 1 0 0 0 0 + 20 30 1 0 0 0 0 + 20 31 1 0 0 0 0 + 20 32 1 0 0 0 0 +M END +> +5722 + +> +0.6 + +> +1 +24 +49 +31 +3 +23 +15 +12 +38 +28 +26 +11 +29 +5 +8 +46 +18 +16 +25 +27 +4 +33 +40 +6 +7 +14 +19 +30 +37 +36 +13 +44 +9 +2 +34 +20 +48 +21 +35 +39 +17 +45 +41 +42 +10 +43 +22 +32 +47 + +> +24 +1 -0.36 +10 0.57 +11 0.28 +13 0.5 +14 0.45 +15 -0.15 +16 -0.15 +17 0.78 +18 -0.15 +19 -0.15 +2 -0.57 +25 0.15 +26 0.15 +27 0.15 +28 0.4 +29 0.15 +3 -0.66 +33 0.36 +4 -0.46 +5 -0.66 +6 -0.3 +7 -0.5 +8 0.09 +9 0.08 + +> +4 + +> +10 +1 1 acceptor +1 2 acceptor +1 20 hydrophobe +1 4 donor +1 5 donor +1 7 acceptor +3 3 4 13 cation +5 4 6 7 13 14 rings +6 3 5 10 13 14 17 rings +6 8 9 15 16 18 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +12 + +> +0000165A00000001 + +> +69.2858 + +> +50.872 + +> +11578080 2 17770750482648475232 +12173636 292 17545036469298757884 +12403259 327 16516511335247340920 +13009979 54 18059304140929975570 +13134695 92 18114458973042656822 +13583140 156 17313932134321927811 +14250199 8 18409451392474941009 +15442244 35 17984702221003508490 +16945 1 18411990156207570402 +17134986 127 18046351000928884028 +17492 89 18201436918258382775 +18186145 218 18113890542568774835 +19591789 44 16825590904108637019 +20559304 39 18201433662498319418 +20642791 105 17400625517069358328 +21267235 1 18130229233501849166 +21524375 3 17827631779860322960 +21634736 98 18343017804729673446 +2255824 54 18410293635899524126 +23557571 272 16630249095389488411 +23559900 14 18341039791906312467 +23598291 2 18200043836845713172 +2748010 2 16036624666266737978 +312423 11 18201451267722278891 +352729 6 18051134997474821426 +394222 165 17753874314912351024 +4409770 3 17111564489926299990 +474 4 18335699502690190592 +5104073 3 18059006177532274099 +6992083 37 17911249325134480024 +7364860 26 18342734131082647938 +84936 182 18199467855946244056 +9709674 26 18201720600653052655 +9981440 41 17905321085250918880 + +> +374.95 +7.02 +4.01 +1.07 +5.46 +3.72 +-0.07 +-1.18 +1.11 +-5.47 +1.44 +0.53 +0.57 +-1.59 + +> +817.225 + +> +203.1 + +> +2 +5 +10 + +$$$$ +5709 + -OEChem-09031415243D + + 42 43 0 0 0 0 0 0 0999 V2000 + 4.0639 0.5792 -0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5662 -0.7392 0.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5833 0.0050 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1161 0.0278 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4761 0.0670 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2075 -1.1448 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1632 1.2587 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5303 -1.1647 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4858 1.2387 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6933 -0.8512 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4946 -0.5909 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1358 1.4068 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8947 0.0881 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8533 -0.0440 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4553 -2.4348 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5467 2.5691 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7698 0.3264 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7840 -0.5976 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0595 -2.1086 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9475 2.1837 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7163 -0.8415 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4301 -1.8998 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0295 -0.4722 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2470 -1.6337 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5463 -0.5731 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4123 -0.0227 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1755 1.3395 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5727 1.8874 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1420 2.0709 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1016 -0.7188 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1200 0.9995 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3800 -2.5919 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1907 -3.2908 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6643 -2.4737 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0520 3.3856 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7449 2.8212 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4863 2.5537 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9404 1.2509 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7273 -0.1697 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4210 1.1645 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2248 -1.5861 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5015 -0.1790 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 40 1 0 0 0 0 + 2 14 2 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 +M END +> +5709 + +> +0.6 + +> +2 +4 +3 +1 + +> +18 +1 -0.82 +13 0.2 +14 0.44 +15 0.14 +16 0.14 +17 0.37 +18 0.25 +19 0.15 +2 -0.7 +20 0.15 +3 0.14 +4 -0.14 +40 0.4 +5 -0.14 +6 -0.14 +7 -0.14 +8 -0.15 +9 -0.15 + +> +3.6 + +> +5 +1 1 donor +3 1 2 14 cation +4 3 10 11 12 hydrophobe +5 1 2 14 17 18 rings +6 4 5 6 7 8 9 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000164D00000002 + +> +66.5973 + +> +25.371 + +> +10465860 250 17894909633300510533 +11132069 177 18343585135554556799 +11543360 7 13614515251572226469 +11769659 78 16443068321918653259 +11796584 16 16443342079071209595 +12119455 92 16559029368140847228 +12236239 1 17967257507525419164 +12251169 10 18412822512543071668 +124424 183 17821726148356826061 +12633257 1 18045251407802088611 +12644460 14 18043547194274554988 +12670546 177 10087629403815099137 +12892183 10 18114181947235294600 +13134695 92 17822288032889814021 +13140716 1 18196381539976275899 +13583140 156 17604713416447345085 +13675066 3 18040150712598088598 +14178342 30 18270694086471164363 +14341114 328 17967536774577716312 +14787075 74 17131259290000409643 +15163728 17 13541925562446649240 +15209294 21 17846506885430980209 +15375358 24 18337957792568634293 +15375462 189 18041275560628346808 +15375462 478 17968091997716127782 +16945 1 18341068371056238255 +17349148 13 18271801384753283511 +1813 80 17313106294432736182 +18186145 218 16845026631781364551 +18222031 100 18411417332050086445 +19784866 170 18340212890326437133 +19862831 5 9799692601689440970 +200 152 14490469773068864720 +20028762 73 17986394610397509519 +20261772 1 18411979182861398074 +20374829 77 12468632824706552552 +20871999 31 8070031094643401162 +21637258 2 15936681657477078032 +22182313 1 18194971734025169685 +22854114 59 17632294575050696864 +23114952 82 11166570217234465561 +231179 274 14333414441151297256 +23184049 59 18410574002447443028 +23227448 37 15194136414002314432 +23379529 103 12253913644447609593 +23402539 116 18272641355396024261 +23559900 14 18193009131381488462 +25 1 15554447397011906126 +25147074 1 18053387883788554303 +26918003 58 17240475910180350352 +2748010 2 18051989021487918823 +2838139 119 14476956792422508570 +347723 3 11530754886417931493 +394222 165 17680177297461228852 +4072396 5 18336259059819810759 +465052 167 18114752628425488123 +474 4 16487251097132196688 +5104073 3 18127989507631978891 +633830 44 14476695069768347837 +76465 3 17677619833768287315 +81228 2 17902532401566737949 +90316 7 18187363173316526693 + +> +360.47 +8.59 +1.89 +1.42 +1.07 +0.24 +0.45 +0.27 +4.25 +-0.33 +-0.55 +0.36 +-0.31 +-0.28 + +> +755.829 + +> +202.8 + +> +2 +5 +10 + +$$$$ +5707 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + 2.7423 0.2476 -1.4765 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1748 0.1277 -1.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4498 0.0493 0.9144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8465 -0.5859 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0942 0.0379 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1596 0.2061 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7073 0.0660 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6973 -1.2127 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7964 1.1961 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3758 0.1316 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9670 -1.3026 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0660 1.1061 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9887 -2.4722 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1952 2.5482 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6513 -0.1433 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7366 -0.6119 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6020 -1.6265 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0064 -0.2414 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4374 1.2347 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9567 1.0976 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5588 -0.4802 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1789 0.1909 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4375 -2.2677 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6130 1.9990 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0979 -2.6120 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6950 -2.4470 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6252 -3.3538 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9050 2.6855 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9010 3.3495 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3160 2.6779 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6398 -0.2133 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +5707 + +> +0.6 + +> +1 +3 +6 +4 +2 +5 + +> +18 +1 -0.37 +10 0.64 +11 -0.15 +12 -0.15 +13 0.14 +14 0.14 +15 -0.15 +2 -0.55 +22 0.4 +23 0.15 +24 0.15 +3 -0.7 +31 0.15 +5 0.1 +6 0.23 +7 0.25 +8 -0.14 +9 -0.14 + +> +2.8 + +> +4 +1 2 donor +3 2 3 10 cation +6 1 3 4 6 7 10 rings +6 5 8 9 11 12 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000164B00000001 + +> +52.0483 + +> +20.297 + +> +11132069 177 18272657835480944245 +11615757 297 16660365883232273176 +12236239 1 17822015319292555820 +12251169 10 18342173401194788872 +124424 183 17418089893524251138 +12670545 47 17704070737198841084 +12932764 1 17967244321601416844 +13538477 17 18187646928962452350 +13581323 91 18408601461497020786 +14144814 61 18334013891250988156 +15219456 202 17346601867662490454 +15375462 189 17894918472195421817 +15653759 3 18060135449061503794 +15669948 3 18337957895146884638 +15775835 57 18412827954008251139 +16752209 62 18334842910254768343 +16945 1 18412262839675934685 +18186145 218 14908185244045860364 +19049666 15 17630618816509220606 +19422 9 17894915113831579218 +200 152 16587739854182656065 +20279233 1 17489870436174949678 +20510252 161 18272095950389677865 +20645464 45 17775565342670846495 +20645477 70 16009015194737759394 +21486144 27 16917064477591300824 +21650355 55 18338509837341634753 +22112679 90 18261961854753152469 +22445834 79 17749385932084850562 +23175994 123 16845310310350727892 +23402539 116 18201147824267294463 +23419403 2 16693521789749377677 +23557571 272 18200883967267803428 +23559900 14 18201170845191683542 +23598291 2 17604441704015785636 +23598294 1 18408606971734346416 +2748010 2 17977965496739138637 +2838139 119 14907071340309652729 +4072396 5 18334857182942743795 +43471831 8 18336550417448418691 +465052 167 17970365895775322587 +474 4 14117215305366267850 +5706482 22 18339355263152153339 +77492 1 17821734943917143828 +81228 2 17985248918858756135 +90316 7 18334575720229131309 + +> +302.58 +6.95 +1.9 +1.25 +3.88 +0.04 +0.12 +-0.24 +1.51 +-1.76 +-0.34 +1.1 +-0.03 +-0.3 + +> +617.165 + +> +176.8 + +> +2 +5 +10 + +$$$$ +5665 + -OEChem-09031415243D + + 20 19 0 1 0 0 0 0 0999 V2000 + 2.4589 -1.1202 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9133 0.8595 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3980 1.2971 -0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2827 1.1223 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2538 0.4288 -0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9660 0.3164 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7219 -0.9048 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8097 0.0697 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4914 -2.0689 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0230 2.0884 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8118 1.3561 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7361 0.2753 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5775 0.8696 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6908 -0.6389 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2800 -0.9156 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0658 2.1576 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8408 1.5860 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8547 -2.9979 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9399 -2.1174 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0095 -1.2674 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 15 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 +M END +> +5665 + +> +0.6 + +> +1 +22 +34 +32 +7 +20 +26 +21 +35 +16 +31 +10 +36 +2 +33 +17 +23 +29 +5 +6 +28 +14 +27 +9 +8 +24 +3 +4 +25 +19 +12 +11 +30 +15 +18 +13 + +> +14 +1 -0.65 +15 0.15 +16 0.36 +17 0.36 +18 0.15 +19 0.15 +2 -0.57 +20 0.5 +3 -0.99 +5 0.41 +6 0.06 +7 -0.29 +8 0.66 +9 -0.3 + +> +4 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +1 9 hydrophobe +3 1 2 8 anion + +> +9 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000162100000001 + +> +4.5807 + +> +30.503 + +> +12716758 59 18340197514338236377 +12897270 3 18045507666413698604 +15310529 11 18041010560671352010 +20711978 78 16413515760045805627 +21040471 1 18338220566983581057 +22082395 3 18270401581533251385 +23235687 12 18040427811124541500 +23552423 10 18260264170108432010 +24536 1 18115290289157497382 +29004967 10 16916794023553393464 + +> +168.5 +3.32 +1.72 +0.95 +0.65 +0.59 +-0.07 +0.52 +0.63 +-0.91 +0.12 +0.24 +-0.21 +0.1 + +> +312.625 + +> +105.4 + +> +2 +5 +10 + +$$$$ +5639 + -OEChem-09031415243D + + 57 59 0 0 0 0 0 0 0999 V2000 + 5.0501 -0.7267 -1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0112 0.4365 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5428 2.5751 1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0578 -1.5711 1.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4382 -0.1776 0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0015 -1.5139 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0568 -0.5423 -0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8151 1.5533 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5100 -1.5639 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2172 -1.5505 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3370 -0.3124 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0667 -0.2980 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2246 -2.7437 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0030 -2.7363 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5475 0.6116 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8639 -1.4893 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3500 0.3337 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8951 1.7183 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9468 -0.5114 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4530 1.1289 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9981 2.5135 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7771 2.2186 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7899 0.5332 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0317 0.4751 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7440 1.6554 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2135 -1.6911 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9018 -0.9514 -2.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8040 2.6264 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1032 -2.4608 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6775 -1.5327 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8821 -1.5523 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8371 -2.4456 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7001 0.5800 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6861 -0.3726 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9588 -0.3784 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5014 0.5886 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7834 -3.6764 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1139 -2.7322 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7512 -2.8942 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6122 -3.6126 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1831 -1.4504 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2625 -0.5981 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3063 1.9940 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1272 -2.2990 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1038 0.9625 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2486 3.3646 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6352 2.8392 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9619 0.6371 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3491 -1.7483 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2955 -2.6057 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1131 -1.6064 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8638 -0.1182 -3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9247 -1.1904 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5164 -1.8319 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8702 3.0310 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7795 2.2079 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5529 3.4317 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 24 2 0 0 0 0 + 3 25 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 44 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 2 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 48 1 0 0 0 0 + 26 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 27 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 +M END +> +5639 + +> +1 + +> +6 +213 +4 +211 +153 +172 +224 +68 +188 +85 +168 +131 +162 +106 +23 +205 +21 +198 +28 +89 +24 +103 +31 +196 +150 +215 +7 +36 +43 +221 +156 +143 +214 +98 +161 +27 +81 +147 +15 +228 +97 +229 +129 +138 +133 +95 +57 +151 +185 +208 +52 +59 +55 +165 +8 +140 +209 +17 +34 +127 +47 +148 +175 +200 +16 +192 +124 +186 +66 +26 +80 +194 +54 +102 +88 +69 +202 +45 +90 +193 +30 +108 +158 +171 +82 +32 +74 +144 +222 +146 +19 +206 +145 +135 +37 +126 +227 +121 +18 +113 +159 +2 +204 +155 +197 +49 +225 +11 +178 +219 +33 +128 +75 +99 +174 +93 +116 +139 +212 +112 +210 +44 +141 +163 +77 +199 +101 +177 +65 +73 +79 +167 +58 +179 +76 +22 +220 +14 +223 +120 +134 +122 +5 +109 +119 +201 +216 +136 +39 +180 +203 +170 +152 +61 +107 +137 +218 +104 +157 +64 +50 +160 +35 +132 +63 +62 +176 +100 +71 +29 +195 +125 +46 +226 +96 +130 +94 +173 +13 +166 +114 +123 +189 +83 +154 +105 +42 +56 +207 +115 +110 +91 +9 +40 +72 +191 +184 +169 +48 +1 +117 +70 +181 +25 +118 +53 +183 +164 +84 +87 +78 +111 +92 +149 +41 +51 +20 +190 +67 +142 +60 +182 +3 +12 +217 +187 +86 +38 +10 + +> +33 +1 -0.36 +10 0.27 +11 0.37 +12 0.37 +13 0.27 +15 0.1 +16 0.37 +17 0.08 +18 -0.15 +19 0.21 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.14 +24 0.69 +25 0.62 +26 0.3 +27 0.28 +28 0.3 +3 -0.57 +4 -0.81 +43 0.15 +44 0.4 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 -0.84 +6 -0.87 +7 -0.47 +8 -0.42 +9 0.27 + +> +8.2 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 cation +1 6 cation +1 6 donor +6 15 17 18 20 21 22 rings +6 4 5 9 10 11 12 rings +6 7 8 19 23 24 25 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000160700000006 + +> +92.55 + +> +50.749 + +> +10 15 14851607686773322983 +10319926 262 12540967452830892091 +10622 236 14404085486797269750 +10670039 82 18341334405092886601 +11475781 23 18411986888639187292 +12124843 1 18131068221214381413 +12166972 35 14117795851294155929 +12390115 104 18041007270742988059 +13627167 48 18268151959479189541 +13782708 43 14189568629113487321 +14251751 18 8070027774638657311 +14394314 77 18336266752624352253 +14840074 17 17749112171128035461 +14931854 50 18273208682438571889 +15183329 4 17346886641184770230 +15188451 53 10953747707670316779 +15513586 35 16373845397790514791 +15980000 95 17542783110766327162 +16110190 28 11169912792527628849 +17134984 74 15410608216524908230 +17780758 139 11386357145856334663 +19841028 212 11455586809162714221 +21298829 104 18260545598421193085 +21315763 87 7997969076762492660 +21424621 283 18261113015113656810 +21585480 29 11747520395794515664 +21774942 28 18342173367674178256 +249057 25 18266158587763354747 +270888 7 18333729113433871121 +2748736 6 18114175367356141252 +2838139 119 18410571781981214034 +312425 54 11386356045827372012 +38570 142 18335432218212014747 +3862424 121 15337690881941101421 +3918712 181 18335690672117000768 +406291 66 11671787061307249844 +4098825 35 17489603242043944251 +42767 28 18060699476973134929 +474113 269 18058740097010737942 +5104073 3 12396297062685077678 +5364581 5 13840562790802337799 +543368 44 18335414674066552365 +54583773 228 18337099105060123205 +59682541 52 17275107210993866494 +6376802 90 18195819677140989822 +6608658 132 18340480089570782317 +6712543 237 13190335773231978737 +7970288 3 10592043561550244905 + +> +533.71 +21.79 +3.03 +2.05 +6.99 +0.25 +0.65 +17.09 +10.06 +1.22 +-1.12 +-1.68 +-0.75 +-0.49 + +> +1112.813 + +> +302.1 + +> +2 +5 +10 + +$$$$ +5593 + -OEChem-09031415243D + + 41 42 0 1 0 0 0 0 0999 V2000 + -1.4677 -2.0386 -1.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0917 -2.7753 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4334 -1.6076 -0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1318 1.7811 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8106 -0.7579 0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9402 -1.5203 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1317 -1.0253 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9636 0.7059 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2744 -2.3936 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2073 -1.3926 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1855 -0.0394 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1313 1.6424 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9299 1.0583 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3744 -3.8349 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8909 0.8931 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4366 -0.0773 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2715 2.9859 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0700 2.4018 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2408 3.3655 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8947 1.7779 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3712 0.8509 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3710 -0.8580 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5744 -1.8534 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4753 -0.4948 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8388 -2.3747 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2742 -1.9591 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7871 -0.9045 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7727 -1.3105 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1565 1.3548 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8180 0.3420 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8464 -3.9114 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3846 -4.2985 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9739 -4.4162 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9251 0.9527 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6908 -0.7979 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4046 3.7363 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0499 2.6978 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3506 4.4115 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9952 -3.1271 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7236 2.5320 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3697 0.8710 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 20 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 22 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 +M END +> +5593 + +> +0.8 + +> +2 +50 +187 +188 +87 +114 +137 +100 +79 +155 +20 +28 +25 +191 +37 +62 +132 +76 +153 +163 +134 +45 +196 +68 +173 +180 +169 +84 +86 +162 +75 +13 +7 +139 +193 +74 +23 +185 +166 +33 +186 +32 +197 +41 +172 +147 +175 +14 +124 +123 +24 +168 +111 +6 +121 +73 +71 +9 +140 +82 +125 +54 +181 +159 +178 +92 +91 +146 +183 +93 +53 +56 +3 +149 +158 +96 +177 +105 +119 +27 +176 +165 +36 +126 +131 +112 +55 +65 +44 +156 +157 +170 +108 +182 +42 +130 +117 +30 +49 +194 +85 +97 +142 +59 +143 +38 +51 +21 +154 +102 +150 +29 +148 +106 +179 +151 +90 +48 +78 +145 +12 +129 +113 +22 +99 +127 +5 +198 +116 +164 +89 +46 +83 +133 +31 +110 +4 +160 +67 +47 +98 +81 +94 +95 +60 +144 +1 +72 +88 +122 +190 +61 +195 +192 +34 +174 +135 +26 +104 +15 +138 +57 +152 +70 +69 +8 +167 +19 +35 +63 +107 +115 +64 +184 +11 +120 +171 +52 +103 +66 +17 +43 +77 +141 +39 +136 +109 +18 +128 +80 +118 +40 +16 +10 +161 +58 +101 +189 + +> +30 +1 -0.57 +10 0.28 +11 -0.14 +12 -0.15 +13 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +20 0.16 +21 0.16 +29 0.15 +3 -0.66 +30 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.4 +4 -0.62 +40 0.15 +41 0.15 +5 0.2 +6 0.57 +7 0.44 +8 -0.14 +9 0.3 + +> +7 + +> +6 +1 1 acceptor +1 2 acceptor +1 2 donor +1 4 acceptor +6 4 11 15 16 20 21 rings +6 8 12 13 17 18 19 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015D900000002 + +> +59.0257 + +> +30.448 + +> +10162869 55 18055088799336761691 +1100329 8 17184762822529624777 +11221954 11 18266176119603227653 +11725454 13 15795368910425555149 +12035758 1 17761770668147164362 +12633257 1 17825374186050911520 +128993 33 18199763465496580884 +13140716 1 18195529414048658041 +13149001 5 17765734433029223255 +14142880 1 18411703201185139761 +14223421 5 18337116682957908251 +14251751 93 18410295809305683854 +14251757 17 17771657610153632582 +14614273 12 18411982472668969507 +14713325 29 18410022030710050730 +14787075 74 17028533150962150082 +14955137 171 17764054723265689883 +18219364 16 17758684343255432713 +18785283 64 17909567068170224185 +18981168 100 18269001894472080052 +20510252 161 18341614883842971376 +20600515 1 17096943557973326259 +20715895 44 17968923199006828605 +21524375 3 18410009961867799170 +22749437 52 18339350852010205056 +23402539 116 18055631973888367486 +23419403 2 16041348249950669514 +23558518 356 18195240019416055887 +2748010 2 18197786500692751831 +3250762 1 18267035955060971763 +350125 39 18269006305472408911 +474 4 17836072386866014169 +7097593 13 17751345201971651738 +81228 2 17337851073835121658 +90525 40 18410007754180755844 +9862522 239 18339062823192546744 +9981440 41 17984385647479916602 + +> +410.47 +6.39 +4.28 +1.33 +4.04 +1.64 +0.09 +-3.63 +-1.23 +-1.3 +0.78 +-0.37 +-0.03 +0.8 + +> +860.571 + +> +229 + +> +2 +5 +10 + +$$$$ +5585 + -OEChem-09031415243D + + 29 31 0 0 0 0 0 0 0999 V2000 + -2.8607 -0.9241 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9435 -1.3797 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2254 -1.5255 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8796 0.8216 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5554 0.9189 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5757 -0.4707 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4353 -1.2660 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7820 -0.5735 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3086 1.5777 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2181 1.4325 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9163 1.3247 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6650 0.1708 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4929 -2.7550 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2982 0.6387 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3595 2.9271 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2154 -0.8305 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1117 -0.0869 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2916 2.6635 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3001 2.3354 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5235 -3.1240 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -3.1545 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0026 -3.1557 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2996 1.0586 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8952 3.3618 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8946 3.3622 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4102 3.2385 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3997 -0.6587 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6800 0.8485 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4011 -0.6589 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 19 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 +M END +> +5585 + +> +0.4 + +> +1 + +> +19 +1 -0.28 +10 -0.17 +11 -0.15 +12 -0.04 +13 0.14 +14 -0.14 +15 0.14 +16 0.71 +17 0.18 +18 0.15 +19 0.15 +2 -0.23 +23 0.15 +3 -0.57 +4 0.03 +6 0.14 +7 -0.14 +8 0.08 +9 -0.15 + +> +0 + +> +5 +1 1 acceptor +1 3 acceptor +5 1 5 6 11 12 rings +6 2 4 8 10 14 16 rings +6 4 5 6 7 8 9 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015D100000001 + +> +42.0458 + +> +25.5 + +> +10411042 1 17834395618590933527 +10608611 8 18408882957917309213 +10616163 171 18123472949439396726 +10967382 1 18410856598484594180 +11132069 177 18341041973643917851 +11471102 20 18410290311162144996 +11680986 33 18263370346243728522 +12032990 46 18409170986934563523 +12236239 1 17846778508153490733 +12251169 10 18410569621881539808 +12403259 226 18335696113855895397 +12507560 14 18272650125851247500 +12715332 25 18202842153920687687 +13140716 1 18336822116947318426 +13221675 6 18409728452193752786 +13380535 21 18193564586595579760 +13380535 76 18412262877972203943 +13690532 89 18410292467394002538 +13862211 1 18338511945849388722 +14115302 16 17968389995527257686 +14178342 30 17906156705424058688 +14251717 144 18411416202795486143 +14911166 2 18411145723061718974 +15196674 1 18410575063299233093 +15442244 35 18411982438393757040 +15536298 74 18342737433680526224 +16945 1 18338799043190945252 +17802600 8 18336261267100860365 +17804303 29 18409453548622422212 +18186145 218 18341897380942783589 +193761 8 18122626325301288774 +19591789 44 18410293640157821475 +200 152 18130781249058644613 +20028762 73 18201714081214600503 +20510252 161 18272650108413240720 +20645477 70 18411417319481805959 +20671657 1 18337398244034613412 +21267235 1 18411145705475907943 +21501502 16 18196648708037238910 +221490 88 18335990868807895930 +2334 1 18266741461779345927 +23366157 5 18041555970738257940 +23402539 116 18272078358060916422 +23463225 33 18409730655512001620 +23557571 272 13542475245404303203 +23558518 356 17682676581832633402 +23559900 14 18342736364618771992 +2748010 2 18337112357762012069 +3286 77 18334857194973291964 +335352 9 18338797818893105791 +34934 24 18339637958063093368 +350125 39 18410015407733882133 +5104073 3 18410577314352525681 +69090 78 18341046397729426895 +7364860 26 18341612663698508424 +74978 22 18411140281274760190 +8809292 202 18260835903275313515 +9709674 26 18339364187788583670 +9981440 41 17689428713015015672 +9999458 23 18186802486773498846 + +> +332.24 +7.28 +2.51 +0.6 +3.76 +0 +0 +-0.07 +-0.01 +-1.63 +0 +0.02 +-0.02 +0 + +> +739.992 + +> +180.5 + +> +2 +5 +10 + +$$$$ +5584 + -OEChem-09031415243D + + 48 50 0 1 0 0 0 0 0999 V2000 + -0.3943 -0.0093 -0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9300 2.2073 0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6679 1.3621 -1.0680 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2934 0.9626 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2750 -1.2326 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7255 0.3566 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6026 1.9459 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0522 -1.7935 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3578 -0.3291 1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0327 -2.0774 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2289 0.2188 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3881 2.3429 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2904 -1.6877 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5895 0.8852 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6416 -3.3160 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5492 0.6022 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9582 -2.9031 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8998 1.2617 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6290 -3.7234 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3798 1.1209 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7036 0.9679 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8298 2.8381 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3025 0.4791 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2730 1.9011 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3691 0.5852 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0654 1.2665 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0252 2.8791 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9711 -2.3451 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6707 -2.2077 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4519 0.2697 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8881 -0.2574 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4327 1.9399 -3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4187 2.5331 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8625 3.3029 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5537 -1.1398 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2573 0.9881 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3956 -3.9756 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9390 0.4968 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7168 -3.2102 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5426 1.6596 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1318 -4.6754 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3980 1.4116 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0405 0.6201 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1530 0.1629 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6281 1.1361 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2762 3.7814 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8249 3.0873 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3278 2.1931 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 16 2 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 +M END +> +5584 + +> +0.8 + +> +4 +14 +12 +1 +10 +16 +5 +8 +3 +6 +9 +11 +7 +13 +15 +2 + +> +28 +1 -0.57 +10 -0.14 +11 -0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 0.27 +22 0.27 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.37 +40 0.15 +41 0.15 +42 0.15 +5 0.1 +6 0.1 +7 0.27 +8 0.14 +9 0.14 + +> +4.6 + +> +6 +1 1 cation +1 12 hydrophobe +1 2 cation +6 5 10 13 15 17 19 rings +6 6 11 14 16 18 20 rings +7 1 5 6 8 9 10 11 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015D000000004 + +> +90.8799 + +> +30.462 + +> +10165383 225 17474162911565454872 +10764073 3 14424545125957399301 +107951 10 15977161372017760482 +12160290 23 17764877183268424454 +12716301 132 18049177849381317620 +12788726 201 17324921946473195742 +13134695 92 18054792780043434847 +13681431 1 18051990124967686942 +14468879 13 15692615528335273368 +15852999 172 18334576884127845065 +16945 1 18269266868295417119 +17876694 64 16985750797248374179 +1813 80 17342381770025943999 +18981168 100 16839127975379823888 +19765921 60 17488738007881075665 +20600515 1 17903659396695431182 +21731228 192 18265604549671529408 +22182313 1 17894636925153651091 +22907989 373 17614008812054702325 +23419403 2 17902210240221946668 +23526113 38 17606700031942532935 +23559900 14 18041856008236282397 +23728640 28 17904174255983857482 +2748010 2 17464019878593096939 +35225 105 17837783592088556794 +394222 165 17704064110080056245 +4340502 62 18341056298319913459 +474 4 18202274814484017296 +484985 159 15796181706883788056 +495365 180 18262519187522476509 +57527573 199 15869648664143376164 +5845 1 15902652034722349662 +7364860 26 18269552750008631431 +81228 2 17405154409400322014 +84936 182 18271257018764922097 +84936 31 18270110215252093783 +90316 7 17114387494362359482 + +> +442.79 +5.85 +4.05 +2.08 +4.62 +2.67 +0.28 +-4.23 +0.64 +-4.76 +0.41 +-0.6 +-0.91 +1.56 + +> +936.692 + +> +244.4 + +> +2 +5 +10 + +$$$$ +5578 + -OEChem-09031415243D + + 39 40 0 0 0 0 0 0 0999 V2000 + -2.6987 2.5018 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7534 -2.1358 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9726 0.3515 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8404 -0.9052 -0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8224 1.4185 -0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2723 -2.4149 0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3815 0.6079 -1.6816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0829 -0.3313 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2528 -0.1509 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2494 -0.1025 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8913 -1.2361 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8638 1.1031 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1131 1.2718 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1406 -1.0674 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7514 0.1866 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8016 -1.1049 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7843 1.1476 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2945 0.3616 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4122 3.3649 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6094 -2.9217 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0701 0.0555 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1747 0.3682 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1453 -1.3085 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4331 -2.2209 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3727 1.9535 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4058 2.0000 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9358 -2.7382 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7044 -3.1115 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 2.9157 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3408 3.5850 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9556 4.3018 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4286 -2.3133 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0421 -3.3698 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0334 -3.7236 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4501 -0.9600 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1133 0.1809 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7903 0.7505 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7580 1.5430 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7710 -0.1541 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 16 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 16 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 38 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 2 0 0 0 0 + 11 14 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 15 2 0 0 0 0 + 17 26 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 32 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 +M END +> +5578 + +> +0.8 + +> +1 +11 +13 +16 +12 +14 +15 +3 +9 +8 +2 +4 +10 +6 +7 +5 + +> +28 +1 -0.36 +10 -0.14 +11 -0.15 +12 -0.15 +13 0.08 +14 0.08 +15 0.08 +16 0.41 +17 0.16 +18 0.72 +19 0.28 +2 -0.36 +20 0.28 +21 0.28 +24 0.15 +25 0.15 +26 0.15 +27 0.4 +28 0.4 +3 -0.36 +38 0.4 +39 0.4 +4 -0.62 +5 -0.62 +6 -0.9 +7 -0.9 +8 0.29 +9 -0.14 + +> +5 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 6 donor +1 7 donor +4 4 5 7 18 cation +6 4 5 10 16 17 18 rings +6 9 11 12 13 14 15 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +000015CA00000001 + +> +100.2487 + +> +40.604 + +> +10498660 4 18335132128709425332 +10756046 5 18269557143834138514 +12173636 292 18337946805752140815 +12363563 72 15769769118275874712 +12670546 177 18272375273867068732 +12707595 3 16200424754637931688 +12714826 92 17917993897095026643 +14420673 8 8862129150172212888 +14790565 3 18268430132127515057 +16752209 62 18059844031104010763 +16945 1 18267282310490452027 +17134986 127 17831573180916146145 +20361792 2 14836403623131485424 +20645477 70 16486961917184668728 +20693207 138 17632282484813035657 +20739085 24 15538132478607414425 +20871999 31 18343304759984063240 +21713013 43 17988933292307883436 +22182313 1 17980736540824102145 +22393880 68 18342748390753904862 +22907989 373 18342175566190823565 +23402655 69 18335708213226816624 +23557571 272 18335988678485507071 +23559900 14 18271515481596764432 +2748010 2 17908391974277633529 +2838139 119 17023757848305200332 +2871803 45 18272368736763573594 +3082319 5 18412546496496109722 +4028521 119 18113896052621347589 +474 4 17458354052193475532 +6049 1 17846210102779298960 +633830 44 17679028097034668649 +7615 1 17896020097157909720 +9709674 26 18201719505288172814 + +> +394.64 +9.13 +2.82 +1.41 +6.51 +0.5 +-0.28 +0.25 +-5.11 +-3.04 +-0.09 +0.12 +0.16 +-0.21 + +> +838.047 + +> +219.9 + +> +2 +5 +10 + +$$$$ +5577 + -OEChem-09031415243D + + 56 57 0 0 0 0 0 0 0999 V2000 + 5.1596 0.4329 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5116 -2.2154 1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8145 -0.1745 -2.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6536 -2.1038 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4770 1.8515 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9755 -2.3911 -0.8143 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8770 2.0918 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4849 -1.5025 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 2.3403 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2006 3.0242 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6275 -0.3940 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9568 1.0609 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6939 0.6057 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9131 1.9875 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3291 2.0534 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1369 1.3477 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5529 1.4138 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6366 1.5762 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2677 0.6656 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1146 -0.3640 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1091 -1.2735 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2621 -0.2441 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6829 -1.2135 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1198 -1.7901 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3398 -3.6927 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8744 -2.2081 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3277 0.8459 -3.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0028 -1.7302 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8485 -2.0572 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2981 -1.0881 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2442 3.6796 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0371 3.6664 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2042 0.2312 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7957 -0.8620 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2873 2.2076 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0271 2.3271 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0019 1.7557 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4469 1.0757 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1725 1.2338 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9519 1.4563 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6325 -0.3718 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8477 -0.8571 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4859 -2.4597 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9524 -1.5858 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4690 -4.1745 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1291 -3.6116 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6874 -4.3676 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8037 -2.4243 2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0736 -1.2797 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3175 -3.0206 3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5514 1.8463 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2648 0.7114 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8688 0.7455 -4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1543 -1.5818 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2669 -0.8188 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6561 -2.5400 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 25 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 26 48 1 0 0 0 0 + 26 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 27 51 1 0 0 0 0 + 27 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 28 56 1 0 0 0 0 +M END +> +5577 + +> +1 + +> +1 +9 +41 +19 +36 +43 +22 +14 +33 +21 +25 +6 +28 +4 +32 +17 +42 +23 +31 +18 +40 +30 +38 +2 +12 +26 +8 +11 +29 +44 +13 +7 +35 +24 +3 +16 +15 +39 +34 +5 +27 +20 +37 +10 + +> +35 +1 -0.36 +10 0.44 +11 0.28 +12 0.08 +13 0.09 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.54 +19 -0.15 +2 -0.36 +20 -0.15 +21 0.08 +22 0.08 +23 0.08 +24 0.27 +25 0.27 +26 0.28 +27 0.28 +28 0.28 +3 -0.36 +35 0.15 +36 0.15 +37 0.37 +38 0.15 +39 0.15 +4 -0.36 +40 0.15 +41 0.15 +5 -0.57 +6 -0.81 +7 -0.73 +8 0.27 +9 -0.14 + +> +11 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 donor +6 13 19 20 21 22 23 rings +6 9 12 14 15 16 17 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000015C900000001 + +> +108.8116 + +> +45.682 + +> +10319926 262 14117258185692393028 +10930396 42 13973963204159607503 +11135609 201 9223225230636134405 +11273773 46 18409725128506244583 +11393246 34 18270117912302687806 +117089 54 18335999630953253858 +12633257 1 16343707676746951824 +1361 87 17822302343420203034 +13690498 29 17095533923646318433 +13782708 43 18272370812060549898 +14341114 328 15266788848147442185 +14848178 5 18411415124922563072 +14950920 106 15482377721141206746 +15064981 194 14634876362186374557 +15183329 4 16588291808993900160 +15510800 12 18410007745886383162 +15519825 34 14835539441182974244 +15530120 55 16154856689406083718 +15803439 3 15647064750751700658 +16989378 47 18334586724652216710 +20691028 202 8574714606957198046 +21033650 10 16660359247271093453 +21401589 2 9367336055452641588 +21585483 132 17899127223421463074 +21682296 61 18412547630225317291 +22393880 68 17313373582388818929 +23379529 103 18115600373364989496 +23559900 14 17243004920533055429 +24983565 74 17986939941793968943 +25122255 55 18335984245952410194 +270888 7 8214141850544856288 +2748736 6 10953744430557756238 +32027 91 18272080630446697632 +3472631 163 10953734504229069352 +3610482 184 15213010523457576413 +3862424 121 17970374652981718618 +392239 28 15913038850466105348 +406291 66 18272929410658953398 +4258327 124 11674881100260164803 +44062 13 17677039274390507729 +474113 269 17704061902989073741 +5104073 3 13829865581993363196 +5364581 5 12535052174541328043 +5718773 13 18343299267121863678 +6034566 193 11602820203070990337 +6431902 208 18340772533872725126 +6712543 237 15051734183380185436 +7970288 3 18340768247004772714 + +> +536.92 +20.72 +3.62 +2.38 +27.03 +1.14 +0.41 +24.13 +7.89 +3.79 +-0.56 +-3.94 +0.34 +3.27 + +> +1115.621 + +> +308.3 + +> +2 +5 +10 + +$$$$ +5576 + -OEChem-09031415243D + + 19 19 0 0 0 0 0 0 0999 V2000 + -0.1474 1.3792 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7756 -2.0562 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1297 1.4912 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9918 -0.5320 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1440 0.3423 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3199 -0.9221 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9722 0.4549 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9896 0.4544 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1032 0.8253 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1242 -1.4370 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3376 0.3760 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7313 -0.3322 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4710 1.4288 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4886 1.4286 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7501 -0.3322 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3673 0.3744 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7767 -1.1831 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7942 -2.4755 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6866 -1.2920 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 6 2 0 0 0 0 + 3 9 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 19 1 0 0 0 0 +M END +> +5576 + +> +0.4 + +> +1 + +> +8 +1 -0.43 +10 0.3 +2 -0.57 +3 -0.57 +4 -0.42 +5 0.34 +6 0.57 +9 0.78 + +> +0.6 + +> +4 +1 2 acceptor +1 3 acceptor +3 5 7 8 hydrophobe +5 1 4 5 6 9 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015C800000001 + +> +13.0399 + +> +20.297 + +> +12423570 1 17823986838315288773 +15310529 11 16878523240795043870 +16945 1 18338798918631605926 +21040471 1 18410856598336920616 +23552423 10 18189620612864830974 +2748010 2 18408603668936131271 +29004967 10 18048610221849736811 +5084963 1 18058434431295178467 + +> +183.21 +2.77 +1.72 +0.94 +0.42 +0.28 +0.01 +-0.12 +0 +0.71 +-0.01 +-0.73 +-0.07 +0.01 + +> +376.169 + +> +109.2 + +> +2 +5 +10 + +$$$$ +5574 + -OEChem-09031415243D + + 43 45 0 1 0 0 0 0 0999 V2000 + -2.6482 1.1226 1.2881 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4474 -0.1408 -0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3255 -1.1162 0.5089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9156 -0.7047 0.0477 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7684 -0.8218 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2330 -1.3446 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5144 -1.2921 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6018 -0.9369 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3933 1.2693 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6783 -0.4643 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3503 1.9604 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7446 -2.2153 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5908 2.0474 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5833 0.3166 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5377 -1.8070 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8241 -1.2551 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2967 3.3598 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8876 -2.9950 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6367 3.4384 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9270 -2.5157 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3061 4.0951 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0923 0.3594 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0699 -0.4471 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6571 -1.8958 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4860 -0.9524 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0691 -2.4238 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6286 -0.7957 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3033 -1.1742 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2901 -2.3611 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0138 -2.6404 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3458 1.6020 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5055 0.4786 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8048 0.8169 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6988 0.8266 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3578 -2.8845 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3421 -1.6829 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8934 -1.4383 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6512 -0.8954 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0286 3.8931 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9671 -3.9700 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4087 4.0041 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8177 -3.1167 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2743 5.1754 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 2 0 0 0 0 + 10 16 2 0 0 0 0 + 11 17 2 0 0 0 0 + 12 18 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 +M END +> +5574 + +> +0.6 + +> +1 +3 +6 +4 +5 +7 +2 + +> +27 +1 -0.2 +10 0.1 +11 0.1 +12 -0.15 +13 -0.15 +14 0.27 +15 0.27 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +3 -0.81 +30 0.15 +31 0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +5 0.37 +6 0.27 +8 0.1 +9 0.1 + +> +4.4 + +> +6 +1 2 cation +1 3 cation +1 7 hydrophobe +6 1 2 8 9 10 11 rings +6 8 10 12 16 18 20 rings +6 9 11 13 17 19 21 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015C600000001 + +> +77.8084 + +> +30.477 + +> +10165383 225 17047427828857185900 +10319926 262 18125142863654432162 +10369192 42 16915935357440512808 +10411042 1 18410576231615136487 +1100329 8 18409173207828586865 +11045515 52 18187639236618061604 +11135609 187 17756149243231199732 +11265709 11 18409451405497181291 +11578080 2 17750498732484249349 +11595378 159 18263623135862116994 +12173636 292 17834674894617722316 +12553582 1 18339379542259782919 +12788726 201 18263664925682779950 +13004483 165 18336532825161809955 +13009979 54 17915758650238462915 +13140716 1 18411989061138537889 +13540713 5 17841442733001654095 +138480 1 15384436106945834988 +13965767 371 17623040930947091121 +14081887 123 18338789014547713616 +14787075 74 18042123340059740722 +14955137 171 18336560403263141547 +15042514 8 18338521824352842639 +17980427 23 17703794751812716453 +1813 80 18262507221200050138 +20600515 1 18200889404416649949 +21041028 32 18409735100866443597 +21202864 24 18197786496276471937 +21421861 104 18051151455757786361 +21650355 55 18411139108537724287 +22112679 90 18338533991968714629 +23366157 5 17901954371972045413 +23402539 116 18409162208333237970 +23419403 2 17986363755161809761 +23557571 272 18342742875762832174 +23559900 14 18124020485262088507 +23598288 3 18115888316124766509 +25147074 1 17770792513805100951 +3091708 16 9207584694863176765 +34934 24 18188489060622699915 +43471831 8 17259341597104355647 +4409770 3 18118114775879572277 +5104073 3 18199174124013715786 +6287921 2 18056752355157776448 +7364860 26 17979074113175414023 +7399639 24 18201141240378101362 +7471813 234 18057031626747698887 +81228 2 18268416958865978455 +90316 7 18338242569874081045 +9981440 41 17400634931210780416 + +> +426.06 +7.71 +4.62 +1.11 +9.65 +4.52 +0.11 +-7.91 +1.9 +-2.18 +-0.8 +-0.09 +0.04 +-0.93 + +> +890.293 + +> +242.6 + +> +2 +5 +10 + +$$$$ +5572 + -OEChem-09031415243D + + 53 55 0 1 0 0 0 0 0999 V2000 + 1.5834 -0.2763 2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7911 0.4138 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3908 -1.2327 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9871 -0.0413 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9188 -1.3502 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7712 -2.5293 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5525 0.0009 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3475 -2.5662 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2037 -3.7434 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7229 -3.8519 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3631 0.4141 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5175 1.3166 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2301 -0.9324 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5706 0.9145 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7112 -0.9402 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0626 0.9670 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5778 -0.3935 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7268 1.5129 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7635 2.2874 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2098 2.7499 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2465 3.5245 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4695 3.7558 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0049 -1.1177 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3528 -1.4493 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3819 -0.4683 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3209 -2.5107 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0479 -2.7048 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8693 -0.9266 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7550 0.7474 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4398 -2.6549 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0538 -2.4233 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7856 -3.6700 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7945 -4.6562 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9965 -4.6915 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1302 -4.0703 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1527 -0.2558 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0750 1.4271 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0519 -1.6560 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7225 -1.3013 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2439 1.9294 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4131 0.2864 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0225 -0.8890 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8623 -0.3341 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0263 -1.9612 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6259 1.2995 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2373 1.7077 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5624 -1.0928 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6187 -0.3102 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5131 0.7710 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5816 2.1382 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3775 2.9328 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4446 4.3094 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8432 4.7198 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 42 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 18 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 49 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 50 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 51 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 53 1 0 0 0 0 +M END +> +5572 + +> +0.8 + +> +2 +23 +21 +10 +30 +28 +14 +24 +20 +7 +4 +5 +29 +33 +13 +19 +6 +25 +8 +31 +11 +16 +9 +17 +1 +32 +26 +18 +27 +3 +12 +22 +15 + +> +18 +1 -0.68 +11 0.27 +12 -0.14 +13 0.27 +14 0.27 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +4 0.42 +42 0.4 +49 0.15 +50 0.15 +51 0.15 +52 0.15 +53 0.15 + +> +7.4 + +> +6 +1 1 acceptor +1 1 donor +1 2 cation +6 12 18 19 20 21 22 rings +6 2 13 14 15 16 17 rings +6 3 5 6 8 9 10 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015C400000002 + +> +49.174 + +> +30.446 + +> +10930396 42 18190717810323419690 +11045515 52 17975143045441523052 +12553582 1 18050857619469987635 +12730499 353 18266190606986593419 +12788726 201 17255396020865859571 +13004483 165 17835233446319007910 +13009979 54 17701834184545489409 +13134695 92 18129651994107201580 +13533116 47 18413672414289553665 +13681431 1 18337394820866173936 +13911987 19 18118996675000911374 +13955234 65 18341054098700604619 +14251757 5 17614845106759883941 +14955137 171 18411694388149021250 +15210252 30 17753620044163476036 +15502722 9 18410858793249721317 +15806764 133 18115021880210169685 +16988056 13 18264758883654644077 +17134986 127 18120660381600254420 +17492 54 18189357739724016510 +17539 30 17474387972420863942 +18785283 64 18336265733872057954 +18915476 22 18265351649265038387 +20388580 30 18341900627790314454 +20600515 1 17537976105725889880 +20645477 70 18335415786125666703 +20671657 53 18197782098441022111 +21120745 212 17767704762777947292 +21304303 282 17265500996787304508 +21524375 3 17899695949166263544 +2255824 54 18413951689262242687 +23557571 272 17759787166514016738 +23558518 356 18047457113605259506 +23559900 14 18337103480724007159 +238 59 18337407026909969594 +239999 70 18114178661986272363 +25222932 49 16268794711552253607 +283562 15 17905053556386789810 +3060560 45 18410291432486096110 +312423 11 18131079212478205769 +314173 41 18266462001459405847 +38695281 34 18339640174176690252 +458136 41 18267881655638127795 +46194498 28 18187368718593436191 +495365 180 18339633546841854961 +5281201 14 18408323264018213589 +59755656 215 18336266829331695108 +6025842 7 18340204189250248751 +6287921 2 18261958556576854991 +633830 44 18261100865020304887 +6442390 28 17907584975128107001 +6443956 14 18339923697472830548 +6669772 16 18199475544412165516 +70251023 43 18337397033122419825 +7364860 26 18411698789889281512 +7808743 9 17470730373655843964 +81228 2 17615412459275887904 +9709674 26 18335137588404545659 +9841814 1 18114737136167007707 + +> +441.9 +8.46 +4.92 +1.3 +17.15 +0.66 +0.16 +0.44 +-1.67 +-7.93 +-0.91 +-0.42 +-0.48 +0.99 + +> +917.222 + +> +249.6 + +> +2 +5 +10 + +$$$$ +5570 + -OEChem-09031415243D + + 17 17 0 0 0 0 0 0 0999 V2000 + 2.3191 1.5263 -0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.9002 -0.6555 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6924 0.5154 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.4003 0.8705 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5884 -0.1029 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0840 -0.7661 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2105 -1.4422 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7112 1.5613 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1390 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0086 0.2753 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1949 1.9342 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1486 -0.9672 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9460 -2.2420 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3595 2.4100 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6359 1.1816 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8787 1.8593 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4469 -2.8222 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 +M CHG 2 1 -1 3 1 +M END +> +5570 + +> +0.4 + +> +1 + +> +14 +1 -0.9 +10 0.98 +11 0.15 +12 0.15 +13 0.15 +17 0.15 +2 -0.9 +3 -0.21 +4 0.21 +5 -0.18 +6 0.21 +7 -0.15 +8 0.49 +9 -0.15 + +> +1 + +> +4 +1 1 acceptor +1 2 acceptor +3 1 2 10 anion +6 3 4 5 6 7 9 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015C200000001 + +> +26.8058 + +> +20.359 + +> +13380535 76 18338794499279238831 +14325111 11 18410573985177993792 +16945 1 18338516326726112423 +193761 8 14735918606770679846 +19973954 147 18338518659062198196 +20653085 51 18337965527261460976 +20871998 184 18128262383393319319 +21040471 1 18410855434469179783 +23235685 24 18339637824439182697 +23552423 10 18260829358019330790 +241688 4 16322595563176651387 +2748010 2 18411139159903226173 +369184 2 18341894146689841914 +5084963 1 18273495684399473162 + +> +189.08 +3.8 +1.82 +0.59 +1.01 +0.16 +0 +-1.24 +0 +-0.59 +0 +-0.04 +0.01 +0 + +> +393.806 + +> +108.9 + +> +2 +5 +10 + +$$$$ +5560 + -OEChem-09031415243D + + 28 29 0 1 0 0 0 0 0999 V2000 + -4.8016 -1.9280 0.8883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2215 -0.9315 -1.7863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7541 -2.8402 -0.0042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1984 2.0150 0.1052 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8657 0.1902 -0.1818 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7982 2.8986 -0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2731 2.4718 1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4837 -0.9826 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9271 1.4875 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6699 1.2642 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9689 -0.9845 0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5277 0.3628 1.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9904 0.0341 0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1081 0.6268 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6180 -0.6778 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2609 0.8863 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1582 -0.1762 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3280 -0.5051 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3133 -1.7283 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6856 -1.4832 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0749 0.3001 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8896 1.2268 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2280 -1.9529 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6078 1.9146 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1185 0.2447 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0449 -2.7561 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8456 1.3102 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9723 -0.0417 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 2 0 0 0 0 + 5 12 1 0 0 0 0 + 5 17 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 19 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 20 2 0 0 0 0 + 18 25 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 26 1 0 0 0 0 +M END +> +5560 + +> +0.6 + +> +1 +7 +5 +4 +3 +2 +6 + +> +26 +1 -0.29 +10 -0.91 +11 -0.87 +12 -0.98 +13 0.72 +14 -0.01 +15 0.1 +16 -0.15 +17 -0.01 +18 0.58 +19 -0.15 +2 -0.29 +20 0.18 +22 0.42 +23 0.4 +24 0.15 +26 0.15 +27 0.42 +28 0.42 +3 -0.18 +4 1.45 +5 1.45 +6 -0.65 +7 -0.65 +8 -0.65 +9 -0.65 + +> +2.6 + +> +10 +1 10 donor +1 11 cation +1 11 donor +1 12 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +6 14 15 16 17 19 20 rings +6 4 10 11 13 14 15 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000015B800000001 + +> +32.588 + +> +50.825 + +> +10090160 65 18261388983599603670 +10967382 1 18409452526467736850 +11132069 177 18412823586253247288 +12236239 1 17704077317737838379 +12403259 226 18337388232703112636 +12403260 363 18335135359200117076 +12553582 1 18342451578043181319 +13140716 1 18123747823204270066 +13544653 18 18341894104162058145 +13583140 156 14261064308206270351 +13862211 1 18337667615566656499 +14178342 30 18267017250773582904 +14576447 43 18200860898824559175 +14787075 74 18339080517909095707 +15196674 1 18409733941103798345 +15375462 189 18201719574281657235 +15442244 35 18049726213683979698 +15536298 74 18341614750957551746 +16945 1 18410576201660609042 +17349148 13 18113901550453695482 +17357779 13 18337942459430055229 +17492 89 18265616489618094811 +18186145 218 18125728881375520076 +200 152 18413387639955117903 +20510252 161 18341895151696384817 +21029758 11 18342452681955089601 +21029758 27 18335145344893507341 +21267235 1 18337966639626738218 +21501502 16 18195251018410309698 +221490 88 18266746787919192302 +2334 1 17834678579799453586 +23402539 116 18411696591055878175 +23557571 272 18342187634811373111 +23558518 356 18116723906291216546 +23559900 14 18265891346445165506 +2748010 2 18194124014886789054 +2871803 45 18408884022931775846 +312423 11 18267878198168666966 +350125 39 18339647716155021418 +474229 33 18409727404617351986 +5104073 3 18340769226046275082 +5283173 99 17896869977018663693 +537710 114 18336835297969789005 +58051976 378 18410011027088422718 +6913067 236 18266999774203203160 +9709674 26 18337397024089905778 + +> +386.48 +9.14 +2.74 +1.1 +0.26 +0.5 +0.12 +-3.42 +0.58 +0.05 +-0.1 +0.58 +0.12 +0.07 + +> +765.67 + +> +231.2 + +> +2 +5 +10 + +$$$$ +5546 + -OEChem-09031415243D + + 30 32 0 0 0 0 0 0 0999 V2000 + 0.0042 0.7200 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9418 -1.8805 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1227 -1.1027 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5935 1.2486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2882 -2.6905 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8087 2.7967 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3343 -0.3172 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8460 -0.3251 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3149 0.4480 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2472 0.0233 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8066 -0.8589 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3778 -1.6103 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2638 1.4525 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9265 0.1923 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9273 0.1917 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9500 -0.0407 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2803 0.5285 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2811 0.5278 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9576 0.6962 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4135 0.0653 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4148 0.0644 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8072 0.6596 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8086 0.6585 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0116 0.9579 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8883 -3.6210 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1889 -2.5721 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5153 3.5218 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9060 2.9968 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9941 0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6494 -1.2774 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 1 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 11 2 0 0 0 0 + 3 16 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 2 0 0 0 0 + 10 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 21 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 24 1 0 0 0 0 +M END +> +5546 + +> +0.6 + +> +1 + +> +29 +1 -0.62 +11 0.62 +12 0.41 +13 0.41 +14 -0.15 +15 -0.15 +16 0.72 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.62 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.4 +26 0.4 +27 0.4 +28 0.4 +29 0.4 +3 -0.62 +30 0.4 +4 -0.62 +5 -0.9 +6 -0.9 +7 -0.9 +8 0.31 +9 0.31 + +> +1 + +> +10 +1 1 acceptor +1 5 donor +1 6 cation +1 6 donor +1 7 donor +3 2 5 12 cation +4 3 4 7 16 cation +6 1 2 8 9 11 12 rings +6 10 14 15 17 18 19 rings +6 3 4 9 11 13 16 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +40 + +> +000015AA00000001 + +> +80.4491 + +> +50.79 + +> +10498660 4 18410855417200198597 +10646746 165 18341610400224148848 +10670039 82 18262249824279915540 +11132069 177 18412826901814960373 +11963148 33 18262796401692384587 +12236239 1 17676766548299134376 +12390115 104 18129958762695373577 +12403814 3 17458058270722796301 +12596602 18 17240766241575109648 +12916748 109 18411141346511221064 +13140716 1 18194120948222013755 +13538477 17 17968376878881673866 +13583140 156 16298678277468887433 +13862211 1 18338230570279158215 +15042514 8 18265053711547585947 +15196674 1 18338517435186299463 +15536298 74 18341051800735235174 +16945 1 18410856585573344519 +18186145 218 17775010076698624634 +200 152 15357692007139627081 +20510252 161 18343585122569740056 +20645477 56 18272650194866025960 +20645477 70 16558480712366023532 +20715895 44 17463109259664299853 +21501502 16 18195247711406863003 +21524375 3 18334294258205537050 +23048698 100 16877941646436037376 +23366157 5 17970352503534751146 +23402539 116 18341324591092621935 +23557571 272 18202013113616034133 +23559900 14 17980471270179334955 +26918003 58 14418131829182923748 +2748010 2 18193561060564612519 +3268164 11 18343291578951140669 +34934 24 18411692172099117375 +350125 39 18193841440134836334 +4340502 62 16660368065371195771 +43471831 8 18335417928734521186 +474 4 16807585117578361332 +474229 33 18409448111273193515 +4990 188 17704077282924146742 +5104073 3 18265901263714323059 +58051976 378 18411420591972488093 +59755656 215 18411140195571158622 +6333272 397 18410292527729409416 +633830 44 18060697299429788524 +69090 78 17560798865956966350 +7364860 26 18127127481446196014 +77492 1 17676201420802529774 +8272917 22 16805314466767740946 + +> +356.14 +9.4 +1.94 +0.92 +0.06 +0.22 +0 +-2.33 +0 +-1.06 +0 +1.22 +-0.11 +0 + +> +797.134 + +> +180.1 + +> +2 +5 +10 + +$$$$ +5534 + -OEChem-09031415243D + + 34 35 0 0 0 0 0 0 0999 V2000 + 2.5783 0.2637 -0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5783 0.2638 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3560 -1.2472 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1700 -1.8198 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3561 -1.2471 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1699 -1.8200 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0384 0.2301 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2364 -0.6401 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0385 0.2301 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2361 -0.6403 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0638 1.6093 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0639 1.6092 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5999 1.6042 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6000 1.6041 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2976 -1.3926 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4437 -1.7477 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6791 -2.5957 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4820 -2.2734 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2976 -1.3927 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4440 -1.7475 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6792 -2.5957 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4816 -2.2737 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5035 0.8088 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4093 0.6085 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1915 -0.9658 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4439 -0.1902 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5034 0.8087 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4097 0.6088 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1912 -0.9661 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4433 -0.1907 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3690 2.2477 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4761 2.0606 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4759 2.0603 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3692 2.2478 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 3 0 0 0 0 +M END +> +5534 + +> +0.6 + +> +1 +9 +7 +8 +5 +6 +4 +2 +3 + +> +10 +1 -0.81 +10 0.27 +11 0.47 +12 0.47 +13 -0.2 +14 -0.2 +2 -0.81 +7 0.27 +8 0.27 +9 0.27 + +> +4 + +> +4 +1 1 cation +1 2 cation +5 1 3 4 7 8 rings +5 2 5 6 9 10 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000159E00000001 + +> +15.1052 + +> +20.297 + +> +10616163 171 18340488859223951398 +10618630 7 18410011039493185564 +11046707 91 18412826854544043784 +11806522 49 18407760348445895756 +12553582 1 18410567392376710247 +12555020 224 18340194242464733167 +14123255 352 9295279543656463306 +14251705 54 18339924818443905926 +14251710 61 18410857659151462823 +14252887 29 17918001572570667676 +14576447 43 18333734602866480626 +15196674 1 18410856559639815555 +15239191 94 18410854360616560000 +15242433 33 18408888433963337597 +15352361 1 18410573985172855462 +15375462 189 18411983580617668032 +17804303 29 18273498970418888537 +17834072 8 18260821580324129565 +1798214 20 18335415777055684247 +18915474 69 18407762538620468206 +19107657 46 18412261709820103910 +19422 9 18410862061493227041 +20261772 1 17989203767620609590 +20281475 54 18410576188475403468 +20291156 8 18410854360616560001 +20442098 301 18273207616716463502 +20621476 51 17702932760060825511 +20645477 70 18262793090081298285 +21634736 98 18336266833715878238 +21713013 43 17603300488171383359 +221490 88 18262807379379502344 +22485316 2 18410572885640206629 +2255824 54 18191590950455332484 +22646028 28 18410855464423226530 +23402539 116 16660642900339204292 +23463225 33 18412546539430016853 +235170 7 16081085986994013671 +23559900 14 18341603837092608296 +27216 239 10591758814187782333 +2871803 45 18259699003941089466 +351380 3 18410578387493338791 +4283 87 18337381729521538651 +4416823 128 18410855464423278516 +58051976 100 18261955150562885133 +83771 10 18409449189077908644 +94968 8 18334576858558338992 + +> +278.15 +9.48 +2.17 +0.78 +0 +0.05 +0 +-4.75 +0 +0 +0 +0 +-0.14 +-0.59 + +> +555.53 + +> +166.5 + +> +2 +5 +10 + +$$$$ +5533 + -OEChem-09031415243D + + 48 51 0 0 0 0 0 0 0999 V2000 + 7.5278 1.7428 1.4701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2348 -2.0684 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2688 -0.9158 0.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0131 -0.3393 0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1704 -0.9567 -0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9820 0.2619 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7699 0.3609 -0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9612 0.1534 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2091 -2.0000 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1098 0.7304 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3671 -1.4952 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8599 -1.4217 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6434 -2.4972 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2285 -2.0308 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3176 0.0110 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1874 0.6337 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8012 -0.2496 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5628 -1.0499 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8666 1.0303 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4880 0.9813 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1018 0.0984 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9452 0.7136 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2418 0.7548 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0372 2.4991 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4200 2.0830 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2808 2.9699 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3512 -0.2187 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2613 0.9671 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7396 -2.8001 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6051 -2.4465 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7138 1.2545 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6324 1.4749 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0828 -2.3174 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9923 -1.2173 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5149 -1.8466 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5364 -0.5990 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0539 -3.4074 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4749 -2.8062 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4478 -1.7175 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7611 -2.8729 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8432 0.8347 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1695 -0.7161 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4570 -0.1071 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9558 0.9799 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0524 0.0445 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1748 3.1429 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4011 2.5174 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4652 4.0376 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 18 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 45 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 47 1 0 0 0 0 + 26 48 1 0 0 0 0 +M END +> +5533 + +> +0.8 + +> +1 +52 +304 +55 +179 +333 +262 +341 +83 +29 +243 +335 +54 +156 +323 +165 +46 +253 +82 +201 +26 +61 +37 +337 +235 +18 +320 +309 +191 +218 +174 +347 +185 +316 +352 +233 +288 +101 +296 +45 +126 +303 +47 +263 +340 +42 +283 +267 +98 +275 +147 +28 +317 +244 +216 +207 +334 +41 +170 +63 +79 +199 +306 +344 +93 +242 +99 +31 +312 +292 +115 +271 +348 +122 +56 +237 +224 +231 +330 +324 +39 +331 +117 +270 +305 +112 +50 +187 +196 +359 +332 +24 +281 +229 +212 +163 +208 +190 +157 +144 +129 +325 +140 +217 +183 +266 +214 +100 +265 +236 +119 +193 +182 +131 +81 +211 +173 +142 +111 +277 +206 +225 +118 +167 +254 +22 +205 +351 +123 +34 +287 +70 +315 +345 +164 +125 +255 +291 +197 +192 +264 +346 +68 +269 +322 +171 +338 +71 +227 +53 +261 +49 +257 +238 +138 +67 +215 +248 +80 +300 +230 +151 +92 +298 +301 +259 +96 +110 +65 +175 +72 +168 +239 +307 +97 +40 +260 +107 +220 +339 +209 +213 +232 +350 +78 +357 +153 +43 +250 +210 +154 +349 +149 +329 +27 +95 +251 +162 +130 +313 +85 +180 +148 +356 +87 +23 +188 +319 +272 +328 +134 +152 +38 +32 +59 +310 +76 +252 +302 +91 +116 +159 +127 +143 +132 +58 +221 +86 +120 +245 +158 +128 +297 +19 +88 +314 +194 +146 +308 +69 +327 +178 +36 +294 +77 +141 +2 +33 +74 +150 +358 +121 +195 +60 +90 +311 +226 +184 +282 +284 +133 +94 +279 +169 +256 +113 +160 +109 +135 +186 +176 +75 +73 +13 +66 +299 +342 +293 +280 +8 +145 +268 +57 +278 +247 +108 +219 +177 +189 +276 +321 +44 +64 +89 +155 +274 +30 +136 +222 +354 +103 +285 +35 +202 +241 +84 +124 +104 +318 +21 +106 +102 +240 +137 +234 +10 +353 +228 +249 +161 +114 +204 +6 +5 +258 +12 +139 +105 +273 +246 +343 +7 +336 +355 +326 +200 +20 +9 +48 +289 +223 +181 +3 +166 +172 +203 +198 +295 +11 +290 +15 +4 +14 +17 +25 +62 +51 +286 +16 + +> +33 +1 -0.18 +10 0.37 +11 0.37 +12 0.27 +14 0.3 +15 0.1 +16 -0.15 +17 -0.15 +18 0.69 +19 0.5 +2 -0.57 +20 0.18 +21 -0.15 +22 -0.15 +23 -0.04 +24 -0.14 +25 -0.15 +26 -0.15 +3 -0.81 +4 -0.84 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 -0.3 +6 -0.23 +7 -0.51 +8 0.27 +9 0.27 + +> +6.2 + +> +7 +1 2 acceptor +1 3 cation +1 4 cation +5 5 6 7 18 19 rings +6 15 16 17 20 21 22 rings +6 3 4 8 9 10 11 rings +6 6 19 23 24 25 26 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000159D00000001 + +> +71.2741 + +> +35.644 + +> +10 15 12252190701331225166 +10087517 78 18333726935738122765 +10280341 67 18338503149888677225 +10411042 1 17905326587748382099 +10670039 82 18408598176247940149 +10835480 77 17846495959287646664 +11475781 23 18272089384096617740 +11497681 19 16915083274267363263 +11823591 26 17968089803235986659 +12293681 160 18060421291756600962 +12390115 104 18340774750122991475 +12788726 201 17416969434955903449 +12838862 33 18188474818928547093 +12895836 83 18272649039367193479 +12895837 130 18340487884419142020 +13073987 5 18261108569284942082 +13690498 29 17345461764721489071 +13914758 101 18408884023965835362 +14294032 229 17968096353357175532 +14556957 393 15697731388514744536 +14840074 17 17095531690358491413 +14931854 50 18130499722527080217 +15183329 4 17632583708043955466 +1577012 14 18186235121614815578 +17913733 40 14923941245614076656 +18608769 82 18410577331791240451 +18769570 83 18113897178461967628 +20281389 69 18334292054961037352 +21033648 29 18200020867930307416 +21304304 249 8862650314114121881 +21315759 40 17095515249171174554 +21424621 283 18261110777277342682 +21756936 100 18333446560737276555 +21859007 373 18342167900106911840 +22393880 68 17917703638979027070 +23198884 109 18408045121292806070 +23559900 14 17703501181543709609 +23569914 152 17053036446655740598 +249057 25 17313386794035230230 +2838139 119 18408881862853142316 +3009799 131 17775004609442679242 +312425 54 11170179939503898853 +3610482 184 18041572415640637654 +392239 28 15213312927851904165 +4073 2 18186807980200707730 +4098825 35 18340772541766639446 +44249763 50 17988629857385018846 +445580 204 18334858315949108897 +5104073 3 17968094187986432347 +5283173 99 18341894104273146560 +5385378 56 17895189962022393026 +543368 44 18409727327724815005 +59682541 52 17059776602983464780 +636775 72 18339637940736356504 +7808743 9 18335416846998348227 + +> +506.16 +20.81 +2.68 +1.27 +12.48 +0.25 +-0.05 +13.91 +-2.6 +-4.34 +0.28 +2.29 +-0.03 +1.09 + +> +1075.234 + +> +283.7 + +> +2 +5 +10 + +$$$$ +5531 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + 1.7622 -0.0842 0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4545 0.7416 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4070 -0.6593 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1645 2.0669 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4210 1.7613 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4226 -0.3482 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6215 -0.4809 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4377 0.3759 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1018 -1.5823 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8434 0.5791 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5926 -1.6709 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5401 0.5172 2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7681 -0.7860 -2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1952 -3.0514 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3722 2.6211 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3494 -1.4777 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 -0.5589 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8164 1.0944 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3580 0.9133 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4936 -2.4846 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8275 1.5196 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5240 0.5771 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2111 0.2216 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4045 -1.5223 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8609 -1.2998 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2986 -0.4268 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8210 -3.1184 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4255 -3.8257 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8164 -3.2266 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4893 3.6924 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 15 2 0 0 0 0 + 5 10 2 0 0 0 0 + 5 15 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 20 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 +M END +> +5531 + +> +0.6 + +> +1 +9 +5 +10 +7 +8 +2 +4 +6 +3 + +> +15 +1 -0.84 +10 0.31 +11 0.37 +14 0.06 +15 0.37 +2 0.6 +20 0.15 +3 -0.58 +30 0.15 +4 -0.71 +5 -0.57 +6 0.07 +7 0.37 +8 0.37 +9 -0.14 + +> +3 + +> +5 +1 1 cation +1 3 acceptor +4 2 3 5 10 cation +5 2 4 5 10 15 rings +6 2 3 6 9 10 11 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000159B00000001 + +> +37.0384 + +> +25.515 + +> +1 1 17545872733722188903 +12202030 40 17632589257294845430 +12423570 1 15100170282245547568 +12553582 1 18119814865711941331 +12716758 59 18269562641160077966 +13083527 12 17043135820872943251 +13538477 17 18113616781062943474 +13898156 1 17822009800644676226 +14817 1 11978480509641968064 +16945 1 18409449185046419127 +17804303 29 18194950852068717338 +18380122 1 17916577799269934626 +20511035 2 17831011330363543891 +20645476 183 17896053065195147559 +20645477 70 17115229720633999383 +20711985 344 18336842964507517863 +20871998 22 18052831526277992791 +22112679 90 17894347761700203388 +22802520 49 18200895988432696990 +228727 97 17605855813160184310 +2334 1 17905327686652276499 +23419403 2 17121086698814992961 +23526113 38 17559404556865126438 +23557571 272 18343301513299841816 +23559900 14 18127982897941385574 +23598291 2 17168711804074094628 +23598294 1 18261127265387740563 +25610 171 18411694417586070746 +2748010 2 18122904502128121167 +3071541 236 18189315936395666091 +3071541 250 17760672633940535183 +5902787 121 17829882492746875067 +68419 9 17966971616947826914 +6992083 37 17606377879499360658 +7364860 26 17261891351626360951 +77492 1 17530964687705724810 +81228 2 18413108385661265051 +88987 49 18408601435843255172 + +> +283.79 +4.29 +2.72 +1.49 +1.39 +0.12 +0.14 +-0.89 +-0.02 +-2.87 +-0.09 +2.27 +-0.12 +0.59 + +> +589.751 + +> +158.9 + +> +2 +5 +10 + +$$$$ +5526 + -OEChem-09031415243D + + 26 26 0 0 0 0 0 0 0999 V2000 + -3.4569 -0.5686 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9214 0.9529 0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0091 0.7180 0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7348 -0.2028 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1516 0.9610 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8975 -1.4749 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1495 -0.0714 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3197 1.1991 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5741 -1.2364 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1914 -0.4535 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5628 0.1765 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6953 0.0678 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2478 0.7535 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7021 1.8885 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2855 -2.2769 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9811 -1.8265 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1528 -0.3238 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3946 1.5605 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7148 2.0008 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1453 -2.1512 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6774 -1.0388 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2697 -0.7060 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5885 -1.3035 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9839 0.5083 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9729 0.9403 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3796 -0.4001 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 +M END +> +5526 + +> +0.6 + +> +1 +10 +16 +7 +11 +2 +15 +9 +5 +17 +8 +13 +14 +4 +12 +18 +3 +6 + +> +9 +1 -0.65 +10 0.27 +11 0.66 +2 -0.57 +24 0.36 +25 0.36 +26 0.5 +3 -0.99 +7 0.06 + +> +3.2 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +3 1 2 11 anion +6 4 5 6 7 8 9 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000159600000001 + +> +9.0857 + +> +30.506 + +> +10219947 1 18187082845316999878 +11062470 55 18060420222515146764 +12032990 46 18334864908829656674 +13380535 76 18335701663154114770 +14325111 11 18411699868063053894 +14993402 34 18408038532886586886 +15310529 11 15913330152238058646 +15775835 57 18201443532338388457 +16945 1 17967820435307677886 +19026448 4 16487255465287970550 +193761 8 17614848838959401894 +20201158 50 18186238420165542707 +21293036 1 18261386771448541478 +23235685 24 18335415768555309954 +23402539 116 18272921739398281110 +23402655 69 18118662367720981549 +2748010 2 18046071724489820126 +29004967 10 17822017462686984297 +5084963 1 18410005555131048517 +528886 8 18408599275295461194 + +> +209.66 +5.54 +1.34 +0.76 +1.07 +0.15 +-0.02 +-0.66 +-0.19 +0.13 +-0.03 +-0.27 +-0.04 +-0.24 + +> +412.313 + +> +124.3 + +> +2 +5 +10 + +$$$$ +5522 + -OEChem-09031415243D + + 46 47 0 0 0 0 0 0 0999 V2000 + 2.1483 1.8093 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9385 1.9893 -1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0835 -1.1737 -0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4551 -0.6226 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2158 1.4509 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2594 -1.9503 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0110 -0.3246 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3000 -0.8051 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3173 0.1111 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0856 -2.5728 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1634 1.0724 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5096 -3.1212 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9459 1.8798 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9468 -2.0556 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3857 -2.4296 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7833 -0.1153 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4832 1.6629 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7805 3.3674 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7770 -3.0416 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0728 0.0248 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4590 2.3815 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0323 2.4629 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6394 -2.7307 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5219 -3.1445 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8261 -0.8324 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9702 -3.0083 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4674 -4.1966 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5495 -3.0515 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9196 -2.5147 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4795 -1.3608 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8792 0.8532 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4997 -0.8000 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7414 3.8629 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3922 3.7390 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1046 3.6612 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3862 -2.5341 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7293 -4.1038 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2833 -2.9463 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9894 -0.9403 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0862 0.4074 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3697 0.7164 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0991 1.7518 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3961 3.3851 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0359 2.8970 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3909 3.0733 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0832 1.4674 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 +M END +> +5522 + +> +0.8 + +> +1 +45 +57 +52 +55 +36 +13 +25 +31 +5 +37 +28 +18 +49 +40 +54 +26 +53 +43 +32 +48 +44 +19 +11 +17 +35 +16 +24 +50 +27 +33 +42 +34 +14 +9 +29 +23 +39 +46 +41 +51 +20 +21 +22 +38 +56 +12 +47 +4 +8 +7 +15 +3 +2 +10 +6 +30 + +> +18 +1 -0.43 +10 0.37 +11 0.09 +13 0.17 +14 0.14 +16 0.26 +17 0.63 +18 0.14 +2 -0.57 +21 0.28 +25 0.4 +28 0.15 +3 -0.87 +4 0.31 +5 -0.57 +6 -0.71 +7 0.1 +9 0.11 + +> +8 + +> +8 +1 19 hydrophobe +1 2 acceptor +1 3 cation +1 3 donor +1 6 acceptor +3 4 5 9 cation +5 4 6 8 9 14 rings +6 5 7 8 9 11 13 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +17 + +> +0000159200000001 + +> +46.8233 + +> +40.705 + +> +10967382 1 18410864286755473303 +1100329 8 17836368146571681025 +11132069 177 18266742561708172965 +11578080 2 17314497150565848190 +11680986 33 18264197033091206213 +12553582 1 18266753397821256687 +12839892 36 18049151460780737954 +13140716 1 18411142437454500507 +14022349 108 18411983571985613386 +14178342 30 18126008406320916859 +14739800 52 17489588982673264793 +14790565 3 17977111480388431764 +15420108 30 17988077910663413799 +15475509 35 17386306319606617315 +1813 80 17385721374924776996 +20028762 73 17263289930132997910 +20510252 161 16971104065732242662 +20600515 1 17690287002172808468 +20642791 268 17702110166454401915 +20739085 24 18121249557082901593 +20905425 154 18341058449523477196 +21421861 104 18336844008215907592 +22182313 1 18187639168479145661 +2297311 6 18052266094398483878 +23366157 5 18114189661054697542 +23419403 2 18043510768651215006 +23557571 272 17910403792720672462 +23559900 14 18334294249399104046 +25147074 1 18130785698808761535 +2748010 2 18336551504396625549 +350125 39 18266467516181472821 +352729 6 16968016636733905407 +43471831 8 18265891539713146326 +5104073 3 18341069458178999339 +58807428 26 18268145538312755920 +59755656 215 18408885152851092316 +69474 34 18340484443918540827 +7364860 26 18413110558603623438 + +> +421.09 +8.46 +4.4 +1.19 +2.37 +0.19 +-0.32 +-3.22 +-4.79 +-5.54 +-0.19 +-0.28 +0.53 +0.37 + +> +871.92 + +> +243.6 + +> +2 +5 +10 + +$$$$ +5510 + -OEChem-09031415243D + + 39 41 0 0 0 0 0 0 0999 V2000 + -2.4763 -3.4228 1.2925 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7762 -1.4178 1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4291 -1.2537 -0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4469 0.1672 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8700 -0.6266 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3539 0.1882 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4138 -1.1594 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2161 -0.1125 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3567 0.8967 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2839 2.2879 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0499 -1.6766 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8301 -1.9401 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2672 1.2169 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2830 0.7702 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1008 -0.3472 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9067 -1.9780 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2105 2.9202 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2099 2.1614 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0138 -1.9531 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4870 1.4804 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9029 0.6998 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2848 3.0989 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8755 0.4889 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4497 0.4245 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3565 -2.3009 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2312 -2.7679 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9619 1.8401 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2612 0.2158 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4460 -0.9443 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1502 4.0031 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1476 2.6541 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2782 -1.9835 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9285 -1.4464 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2702 -2.9880 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1118 2.2955 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8526 0.9055 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9919 2.6888 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2838 3.1063 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5858 4.1342 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 29 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 31 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 22 37 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 +M END +> +5510 + +> +0.8 + +> +1 +51 +63 +134 +115 +129 +85 +53 +166 +77 +125 +179 +70 +15 +100 +141 +32 +177 +58 +117 +88 +40 +155 +146 +163 +156 +48 +44 +123 +172 +159 +107 +33 +102 +45 +133 +23 +93 +50 +152 +2 +160 +175 +103 +167 +178 +68 +36 +25 +170 +97 +165 +130 +80 +79 +43 +136 +66 +69 +189 +20 +174 +73 +49 +173 +83 +108 +67 +162 +112 +116 +22 +28 +4 +151 +9 +39 +168 +124 +104 +56 +78 +92 +47 +148 +184 +182 +12 +113 +98 +135 +111 +106 +46 +31 +52 +185 +127 +132 +154 +87 +183 +150 +30 +38 +10 +89 +3 +19 +14 +142 +164 +86 +176 +21 +60 +59 +147 +105 +157 +121 +71 +84 +153 +5 +186 +37 +75 +76 +95 +18 +57 +161 +16 +64 +81 +188 +119 +94 +90 +74 +72 +122 +110 +13 +171 +139 +29 +11 +187 +126 +114 +128 +17 +34 +131 +99 +120 +145 +181 +149 +7 +109 +82 +91 +26 +27 +96 +137 +54 +42 +138 +35 +144 +8 +41 +62 +158 +143 +55 +169 +101 +140 +61 +6 +65 +118 +180 +24 + +> +31 +1 -0.38 +10 -0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.59 +17 -0.15 +18 -0.15 +19 0.3 +2 -0.23 +20 -0.15 +21 -0.15 +22 0.14 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.48 +30 0.15 +31 0.15 +35 0.15 +36 0.15 +6 0.12 +7 0.08 +8 -0.15 +9 -0.15 + +> +4 + +> +4 +1 1 acceptor +6 4 5 13 15 20 21 rings +6 4 5 7 8 11 12 rings +6 6 9 10 14 17 18 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000158600000001 + +> +99.5289 + +> +20.324 + +> +10165383 225 17613191509885196439 +10498660 4 18335688442928078557 +10646746 165 18409730673435448420 +10670039 82 18118140280150075212 +11640471 11 17023729144110111515 +12156800 1 12040504162476280865 +12173636 292 18058729079279724205 +12403259 226 18198626734162077522 +12788726 201 18339066151887250707 +128993 33 17974856068585696189 +13464514 151 18197787600673780482 +13583140 156 14490480819772314364 +14123250 116 18271525273790097513 +14251764 38 18342451574107196352 +14386348 128 18046918077897431565 +14713325 29 18338813281134353146 +15664445 248 16049778549266991085 +17357779 13 18196362843656718735 +18186145 218 18343585110296429748 +18981168 100 17387420034158061343 +19930381 70 17555158517203819481 +20465049 17 17264421937736003317 +20510252 161 18261390104454244907 +20600515 1 17682426954044204363 +21524375 3 18050286960414065095 +21623110 236 17972888226229749972 +22182937 141 18339934726759222225 +22907989 373 18265061395428123308 +22956985 138 15661423629265010634 +23419403 2 17469867244775367499 +23557571 272 18262809599688196802 +23559900 14 18198627623779970390 +238 59 17559932425230190292 +23845131 108 18046924679942550897 +2637199 183 17768258911979583441 +350125 39 18044658598967356835 +4028521 119 18336818723849087157 +469060 322 17241060889263840617 +6287921 2 18341345482199093764 +6442390 28 18119549656155455051 +7399639 24 18127132094404310090 +81228 2 18042425641090731835 + +> +445.75 +7.72 +3.68 +1.72 +9.62 +0.16 +-0.15 +2.07 +-1.34 +-4.5 +0.96 +-1.06 +0.34 +0.68 + +> +960.557 + +> +247.7 + +> +2 +5 +10 + +$$$$ +5508 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + 0.7344 -2.4083 0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2489 2.0461 0.4398 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.9594 0.2006 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6924 -0.8380 -0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5730 0.0031 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4507 -0.5045 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8434 0.8644 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4761 0.5290 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0335 -0.0846 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7601 -1.2037 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0575 -1.8919 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0324 -0.5089 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0584 0.8576 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2270 -1.2094 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4735 0.8231 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2789 1.5237 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4475 -0.5435 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4557 0.8105 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7785 1.5347 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2493 1.6462 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3553 1.0041 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5555 0.2804 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3774 -1.1147 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0530 -2.8391 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0414 -1.7113 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3384 -1.9121 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1540 1.4304 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2303 -2.2732 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2868 2.5861 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3716 -1.1003 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5402 1.0752 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6886 2.5811 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1269 1.5059 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 18 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 +M CHG 1 2 -1 +M END +> +5508 + +> +0.6 + +> +1 +11 +17 +5 +16 +13 +2 +8 +9 +18 +15 +6 +12 +14 +10 +7 +3 +4 + +> +25 +1 -0.57 +10 0.57 +11 0.26 +12 0.09 +13 -0.15 +14 -0.15 +15 -0.14 +16 -0.15 +17 -0.15 +18 0.91 +19 0.14 +2 -0.9 +20 0.15 +21 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.9 +30 0.15 +4 0.05 +5 -0.33 +6 -0.24 +7 -0.15 +8 -0.15 +9 0.07 + +> +4 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 cation +3 2 3 18 anion +5 4 5 6 7 8 rings +6 12 13 14 15 16 17 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000158400000001 + +> +46.2921 + +> +35.574 + +> +10447042 23 8935001452123667792 +10493431 412 18408605872465454499 +106641 1 17895199952042093425 +11132069 177 17894625972032420271 +11370993 144 18336268938044274395 +11405975 8 18409444791601266010 +11796584 16 13623535654047078721 +12236239 1 17203608194611468766 +12251169 10 17967250918433624725 +12390115 104 18338247084327846828 +12403259 415 18114175286025783902 +12633257 1 18260818302641389186 +12670543 26 12031797933170337913 +12892183 10 18263092041675484353 +13140716 1 17823426074637228453 +13544653 18 8790884116216043118 +14178342 30 18113911489293277531 +14251764 75 17610076916068616724 +14341114 176 18409174293990998128 +15163728 17 16342599257678601409 +15209294 21 18411421679079391477 +15239154 128 18272368650858829473 +15295992 7 18200306744752747776 +16752209 62 12535357770122704566 +18186145 218 18411974754955669070 +18222031 100 8430321251530154444 +193927 3 12468638287773350928 +19784866 170 18113621166203447311 +19784866 240 11458427921006209369 +20645476 183 16200142227204310357 +20645477 56 18114173155700899310 +20645477 70 18059853944500557630 +21033648 29 18042386011359088677 +21637258 2 13551480310608839553 +22224240 67 18260548939973742987 +22646028 1 11458425725871680596 +22854114 59 18333729108964869317 +23402539 116 16056875840830993156 +23402655 69 18060415850612901548 +23559900 14 16589707842526390195 +25 1 18343012303345643326 +2838139 119 17202760393985411353 +2916195 48 17988069119334740472 +474 4 18412541033049912544 +5104073 3 18042120977405703011 +5283173 99 11239731742110527610 +542803 24 17917990585806876092 +602551 16 16515695471569587450 +633830 44 18272083890443134510 +76465 3 8214145148768483784 +8272917 22 17775011133065868726 + +> +368.42 +11.03 +1.87 +1.11 +2.63 +0.37 +0.12 +-5.23 +-3.29 +0.25 +-0.33 +-1.15 +-0.21 +0.29 + +> +795.047 + +> +205.5 + +> +2 +5 +10 + +$$$$ +5505 + -OEChem-09031415243D + + 36 36 0 0 0 0 0 0 0999 V2000 + 1.0779 2.1150 0.2777 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0725 2.7600 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7013 2.7605 1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3548 1.2564 -1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7377 0.9669 0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5174 1.6602 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9754 -0.9538 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9106 0.5573 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0272 -1.7163 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8462 0.5329 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1521 -3.2150 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5396 1.2875 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8411 -0.0874 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4386 -0.0569 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0487 -1.9453 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4470 -1.3362 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0445 -1.3057 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6970 -3.2803 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1046 -1.2890 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8657 -1.1931 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7807 0.9074 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9233 1.0546 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8807 -1.3706 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1221 -1.5231 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7884 1.0187 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2976 -3.5985 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1877 -3.7412 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0664 -3.4539 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7689 1.6973 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3752 0.3685 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4395 0.4205 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4446 -1.8241 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5102 -1.7703 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6338 -3.8552 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2053 -3.8746 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7517 -3.1582 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 10 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 +M END +> +5505 + +> +0.8 + +> +1 +71 +48 +37 +46 +18 +25 +7 +51 +35 +65 +31 +26 +57 +49 +30 +47 +4 +38 +32 +36 +22 +55 +20 +27 +23 +33 +24 +9 +67 +64 +11 +61 +58 +63 +34 +15 +17 +68 +8 +28 +44 +6 +16 +60 +13 +29 +19 +21 +50 +40 +43 +54 +52 +56 +3 +66 +42 +12 +59 +39 +53 +62 +10 +70 +5 +14 +41 +45 +72 +2 +69 + +> +21 +1 1.45 +10 -0.01 +12 0.87 +13 -0.15 +14 -0.15 +15 -0.14 +16 -0.15 +17 -0.15 +18 0.14 +2 -0.65 +25 0.37 +29 0.42 +3 -0.65 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.57 +5 -0.73 +6 -0.79 +8 0.3 + +> +7 + +> +7 +1 11 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 donor +6 10 13 14 15 16 17 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000158100000001 + +> +8.8497 + +> +35.582 + +> +117890 22 18411136978555997707 +12006461 19 18411136900945626633 +12363563 72 18340769221724770702 +12506688 2 18413390938447874649 +12596599 1 18412551989870265875 +12633257 1 18199481986741672875 +12969540 37 18409727395779562494 +13257819 37 17466810576670161588 +13533116 47 18270683181918445459 +13911882 115 18273210885814771498 +14251705 54 18411982464042520783 +14251731 5 18408611352954890347 +14863182 85 17903645424971378781 +15352361 1 18411418367301273879 +15422964 175 18270392793987725324 +15635459 17 18119534477514534811 +18186145 218 11674872278186400549 +20291156 8 18338237046472434806 +20645477 70 18340473578283875605 +21864079 5 9583513201084152443 +221490 88 18410014363855959979 +23379529 103 18196666094308271462 +23503958 25 10159693655337321399 +23559900 14 18408599292802546901 +314173 41 18336267855707162995 +5486654 36 18338252461574193403 +5902787 121 18409728430755761585 +6433294 58 18265617765502729171 +7987 15 18267326329426353611 +9709674 26 18411129264973731399 + +> +346.71 +8.27 +3.82 +1.27 +8.13 +1.06 +-0.04 +8.02 +0.55 +-0.75 +0.37 +-0.54 +-0.2 +1.2 + +> +684.292 + +> +207 + +> +2 +5 +10 + +$$$$ +5504 + -OEChem-09031415243D + + 24 25 0 0 0 0 0 0 0999 V2000 + -2.0967 -1.1026 -0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1103 1.1712 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5578 0.0866 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1881 -0.8779 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3750 0.1391 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2328 0.6570 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9087 0.0603 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5136 1.2286 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4783 -1.1800 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7057 1.1556 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6703 -1.2530 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2841 -0.0851 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9810 -1.2971 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1217 -1.2985 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4103 1.0660 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4362 -0.6842 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1833 1.0311 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1191 1.0259 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7699 -2.0225 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0711 2.2003 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0086 -2.0961 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1833 2.0648 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1206 -2.2190 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2121 -0.1420 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 +M END +> +5504 + +> +0.6 + +> +1 +4 +3 +2 + +> +18 +1 -0.82 +10 -0.15 +11 -0.15 +12 -0.15 +19 0.4 +2 -0.7 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +3 0.44 +4 0.37 +5 0.2 +6 0.25 +7 -0.14 +8 -0.15 +9 -0.15 + +> +2.6 + +> +4 +1 1 donor +3 1 2 3 cation +5 1 2 3 4 6 rings +6 7 8 9 10 11 12 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000158000000001 + +> +32.7568 + +> +20.297 + +> +11031198 65 12895083936993644117 +11471102 22 18408885144229307634 +12251169 10 18411699902306799683 +12382932 28 18412261722683828809 +12696612 119 18410857689390534780 +12932764 1 18413110562776992252 +13296908 3 16298381383485458437 +13705890 14 11314031266501255840 +13764800 53 15267068094289151767 +14144814 61 18412544305735656515 +15775835 57 17203603813349214104 +16945 1 18410568517932377236 +18186145 218 12751246903837273605 +200 152 18129362926187442215 +20279233 1 17749095686716460007 +20281407 28 17240762852476472214 +20361792 2 15719395053099789975 +20528008 55 18410849975903343767 +20653085 51 10952059969737265887 +20671657 53 12468631708189226214 +20711985 344 15213843931617019279 +22169311 14 18337675221947969369 +22802520 49 11239726321871842446 +230 275 15841559547941229548 +25 1 11671516611252540332 +305870 269 15410902812109626406 +369184 2 18413107260421869061 +81228 2 16299493990500500517 + +> +236.99 +5.84 +1.38 +1.05 +1.52 +0.04 +-0.14 +0.24 +2.39 +-0.32 +0.1 +0.13 +-0.02 +0.09 + +> +499.287 + +> +132.5 + +> +2 +5 +10 + +$$$$ +5503 + -OEChem-09031415243D + + 42 43 0 0 0 0 0 0 0999 V2000 + -1.9088 -2.0427 -0.1408 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6255 -0.5986 -1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6566 -2.3221 -1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5998 -3.0103 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8588 -0.1246 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7155 -0.7441 0.8273 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4443 -1.5898 0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1509 1.9693 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4446 0.6171 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7074 2.1778 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3676 -0.5295 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1354 1.0989 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9596 -1.0882 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6549 -0.9357 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8069 -0.5218 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6936 0.3751 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6069 -0.2552 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2137 1.8603 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4024 1.5755 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3158 0.9449 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9714 3.1436 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8184 2.1154 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4025 2.7601 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7842 0.4396 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4677 0.6553 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6520 3.1426 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0658 2.2783 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9962 -1.3534 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8025 -0.2168 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7804 0.9218 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1971 1.5091 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7485 -1.8029 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9903 -1.6766 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6840 -1.0429 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3237 -1.8660 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0647 0.1759 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6930 -0.9521 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3124 2.2820 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9418 1.1570 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9059 3.0273 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3666 3.9167 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2406 3.4866 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 14 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 +M END +> +5503 + +> +0.8 + +> +1 +47 +10 +32 +18 +58 +60 +19 +15 +56 +27 +59 +62 +52 +22 +39 +25 +36 +4 +37 +46 +24 +9 +13 +44 +48 +11 +7 +50 +40 +51 +61 +41 +2 +63 +49 +3 +55 +31 +54 +43 +34 +42 +21 +29 +30 +16 +26 +57 +14 +6 +38 +23 +8 +17 +45 +5 +20 +53 +28 +35 +33 +12 + +> +23 +1 1.45 +12 0.27 +13 0.27 +14 0.87 +15 -0.01 +16 -0.15 +17 -0.15 +18 -0.14 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.14 +3 -0.65 +34 0.37 +35 0.42 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.65 +5 -0.55 +6 -0.42 +7 -0.79 + +> +6.4 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 6 donor +1 7 donor +6 15 16 17 18 19 20 rings +7 5 8 9 10 11 12 13 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000157F00000001 + +> +22.019 + +> +35.586 + +> +10447042 23 9223221932407050504 +11370993 144 18334294228008780262 +11405975 8 18408878551734395090 +11595378 159 16370996387322794180 +12107183 9 18118957001981764226 +12390115 104 18340216202337169993 +12596602 18 15574722412534076144 +12633257 1 18262502711674403826 +13073987 5 18262233439116727058 +13103583 49 12829783851816837413 +13544653 18 8934993793695766835 +13911882 115 11963383025756758808 +13944108 23 17547851850511362057 +13994607 96 18059859463380317785 +14123255 352 18410575059109767365 +1420 369 8934995996919271584 +14251764 75 18197223538419496689 +14848178 5 9655578491682453616 +15239154 128 18335137635411334772 +17349148 13 11600006574522144470 +17834072 32 18410854330763090829 +17844677 252 18264777721712850594 +17959699 21 18410014351487983936 +20621476 91 11314605280232818884 +20645477 56 18408326570821466343 +21033648 29 18410568487667653160 +22182937 141 18411136957080914561 +23227448 37 18410011069837414621 +23402655 69 18412544340892025296 +23403322 49 9799683801560083257 +23559900 14 18201158742148630606 +25122255 55 8574446343553266520 +27216 239 18334296466240447801 +2838139 119 18340198592781612181 +339767 52 9511463277683884728 +5104073 3 18114174268398142346 +543358 83 18410573968884471514 +57724786 102 18194684757052953481 +59682541 52 16199589039659311997 +633830 44 18261386772071338858 +7808743 9 18408885144081965353 +7970288 3 9366474016935864597 +90127 26 18335710472321624898 + +> +403.47 +13.12 +3.01 +1.15 +9.91 +0.17 +-0.15 +8.66 +0.23 +-2.81 +-0.05 +-0.45 +-0.1 +-0.07 + +> +813.597 + +> +234.7 + +> +2 +5 +10 + +$$$$ +5501 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + 3.9038 -0.0430 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4128 1.3556 -0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5250 0.5146 0.9766 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2048 -1.6432 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8009 0.0540 0.9879 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1580 -2.5000 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7529 0.1998 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7365 -0.6845 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5042 -0.3333 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0573 1.5637 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0151 -0.1967 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3301 2.0383 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3849 -2.0240 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3071 1.1598 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9231 0.3669 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6774 0.5338 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2079 -0.3617 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3246 2.2848 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7894 -0.8683 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5594 3.0940 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0880 -2.7708 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2973 1.5312 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2988 1.2425 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0435 -0.6187 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6126 0.1229 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0779 1.4482 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0100 -0.0715 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5214 -0.1421 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0638 -1.4453 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 16 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 +M END +> +5501 + +> +0.6 + +> +2 +47 +24 +46 +20 +5 +49 +6 +9 +38 +51 +28 +8 +26 +32 +48 +12 +30 +23 +22 +36 +19 +1 +50 +45 +37 +52 +10 +3 +11 +18 +33 +31 +41 +34 +4 +7 +17 +27 +15 +13 +44 +42 +14 +21 +25 +16 +35 +29 +43 +53 +40 +39 + +> +21 +1 -0.43 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.16 +14 -0.15 +15 0.28 +16 0.78 +18 0.15 +19 0.15 +2 -0.57 +20 0.15 +21 0.15 +22 0.15 +23 0.4 +24 0.37 +3 -0.52 +4 -0.31 +5 -0.41 +6 -0.31 +9 0.41 + +> +5 + +> +7 +1 2 acceptor +1 3 donor +1 5 donor +1 6 acceptor +3 3 4 9 cation +6 4 6 7 8 9 13 rings +6 7 8 10 11 12 14 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000157D00000002 + +> +49.8352 + +> +37.159 + +> +10726558 24 18340769247805810803 +11315181 36 17560805438011062728 +11578080 2 12103273842502784715 +12236239 1 17894629253719646088 +15042514 8 18194124234178768507 +15183329 4 18335422319008398406 +16945 1 18269816736474533747 +17870717 6 18059308607843584982 +18186145 218 17917985088211937929 +19489759 90 18059856143265005432 +19784866 170 11169908373048563680 +200 152 15123511402105906306 +20325693 3 18411702097319885647 +20645476 183 18259980492056247555 +20645477 56 18411419505345976345 +20645477 70 16558753421261884492 +20871999 31 18413670231507436816 +21637258 2 14835826448805451629 +23175994 123 16988565727177455112 +23366157 5 17900257503408521883 +23402539 116 18343298154419541492 +23402655 69 18187368744611354308 +23559900 14 18202277040052614808 +26918003 58 12751233714061415965 +3004659 81 18336549305832409382 +4214541 1 18411702097499435068 +5283173 99 18273211985305488968 +559249 180 18410009902097323226 +58051976 100 18335137617872853870 +9709674 26 18127684053203832160 + +> +318.19 +10.61 +1.98 +0.84 +16.95 +0.7 +-0.02 +-2.03 +2.92 +-2.16 +0.1 +0.18 +-0.07 +-0.26 + +> +674.382 + +> +177.2 + +> +2 +5 +10 + +$$$$ +5479 + -OEChem-09031415243D + + 29 29 0 0 0 0 0 0 0999 V2000 + 2.7258 -0.0270 0.2587 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8125 1.2555 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0849 -1.2540 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8271 2.6815 -0.2685 O 0 5 0 0 0 0 0 0 0 0 0 0 + -0.8054 2.2192 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3154 -0.5096 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1332 -1.5580 -0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9352 1.8406 0.0412 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.0882 -0.2079 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0405 -0.3160 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7247 0.0740 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9063 -1.7098 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2022 0.4731 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1903 0.2349 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3236 -0.1995 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2187 -2.9970 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0825 -1.1024 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8914 0.6570 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2725 -1.1965 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0726 0.4926 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5623 -0.8431 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3698 0.9291 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7865 0.2950 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3658 1.1462 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5567 -0.6117 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2618 0.2189 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2702 -3.0479 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0283 -3.1558 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8416 -3.8267 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 +M CHG 2 4 -1 8 1 +M END +> +5479 + +> +0.6 + +> +1 +7 +15 +14 +12 +6 +9 +3 +5 +13 +8 +4 +2 +11 +10 + +> +16 +1 1.09 +10 0.26 +11 0.11 +12 0.01 +13 -0.07 +15 0.08 +16 0.18 +2 -0.65 +26 0.15 +3 -0.65 +4 -0.52 +5 -0.52 +6 0.05 +7 -0.57 +8 0.96 +9 0.11 + +> +5 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 4 anion +1 5 acceptor +3 6 7 12 cation +5 6 7 12 13 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000156700000001 + +> +21.1633 + +> +35.618 + +> +12173636 292 18337663135931091085 +12186901 62 18342182141490166180 +12500047 106 18410855426200998774 +12932764 1 18412267241991149954 +15669948 3 18409725175218329286 +15775835 57 18115030684360330556 +16752209 62 18338504270884852963 +16945 1 18337105760876985211 +18186145 218 18060136531256164506 +20300324 65 18409735083929174124 +20510252 161 18342455937271060529 +20645476 183 18187651284011843671 +20645477 56 18411707555996738324 +20645477 70 16845302609927963166 +20871999 31 18341896285573155381 +21061003 4 16988850517868827139 +21501502 16 18263640680460550978 +21524375 3 17974283227649574809 +22094290 60 18411990186625411966 +23402539 116 18341325665224875079 +23557571 272 18273214227151491816 +23559900 14 18341889727838433320 +23598291 2 17895749587512656946 +23598294 1 18409166593198812027 +2748010 2 17907566279362496355 +559249 180 18265614287122414862 +573450 72 18334285445291257642 +6049 1 17988362663005847104 +8030462 33 18259703415215471978 +81228 2 18411140272663830873 + +> +294.7 +7.71 +2.51 +0.92 +8.72 +0.13 +-0.03 +0.46 +-2.19 +-2.85 +0.25 +0.74 +-0.02 +-0.09 + +> +584.618 + +> +177.5 + +> +2 +5 +10 + +$$$$ +5472 + -OEChem-09031415243D + + 31 33 0 1 0 0 0 0 0999 V2000 + 2.5841 2.1404 1.4284 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5228 -0.1043 0.7230 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3317 0.9523 -0.3883 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3329 1.9263 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7634 -0.4419 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6412 1.8277 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1458 -0.6567 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0084 0.3944 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9659 1.1946 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0310 0.2762 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7618 -1.9074 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0537 -1.7518 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8017 0.6320 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2223 -0.9434 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7790 -0.2457 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1997 -1.8209 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9780 -1.4720 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5397 1.7619 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9532 2.9505 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1234 -1.1525 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7644 -0.6823 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4369 2.3699 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4999 2.2993 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2698 2.2405 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8950 1.0654 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2851 -2.8729 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7445 -2.5266 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6394 -1.2270 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3941 0.0112 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3574 -2.7742 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7397 -2.1549 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 +M END +> +5472 + +> +0.6 + +> +2 +18 +7 +11 +17 +5 +12 +6 +14 +9 +10 +8 +16 +19 +20 +13 +4 +15 +3 +1 + +> +23 +1 -0.18 +10 -0.14 +11 -0.15 +12 -0.11 +13 0.18 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +2 -0.08 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.81 +30 0.15 +31 0.15 +4 0.27 +5 0.45 +6 0.18 +7 -0.18 +8 -0.14 +9 0.41 + +> +2.8 + +> +4 +1 3 cation +5 2 7 8 11 12 rings +6 10 13 14 15 16 17 rings +6 3 4 5 6 7 8 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000156000000002 + +> +40.9949 + +> +20.357 + +> +10366900 7 18271804687129401208 +10618630 7 18259707817324744319 +1100329 8 16252230113048966585 +11132069 177 18410014329981407735 +11543360 7 12252189610129898619 +11552529 35 17702663405497459079 +11640471 11 13973956602034835148 +12251169 10 18131347527163275454 +12346177 29 18187918444263451221 +12500047 106 18045210549034597501 +12507560 40 18343298150193015784 +12553582 1 18192440890160207503 +12633257 1 18130794446970867219 +12670546 177 10881404257372376497 +12892183 10 18129667533731265489 +13296908 3 18260827107192535317 +13533116 47 18343865524390071931 +13675066 3 18408042935723794417 +14178342 30 18115579336446400576 +14223421 5 18412821417126068040 +14252887 29 18261959664277529465 +14289901 80 17561079237227126459 +14866123 147 16471789425505214110 +15239191 94 17822013094531339890 +15653759 3 18411135805729011648 +15885798 251 18187370947776446837 +16752209 62 17313653881008194125 +17804303 29 18339367357342215724 +1813 80 17312827090997495727 +18186145 218 9150910359788754407 +19049666 15 18055633910865642980 +19141452 34 18412830196682909703 +19784866 240 15719661087653111120 +20281475 54 18261398848880682204 +20291156 8 18113059345889630815 +20361792 2 16587744222264675340 +20442098 301 18411136965180537518 +20559304 39 18262808500113109988 +20681677 76 18271230694815334725 +21065199 12 18342454850391211448 +21501925 9 18335419114276830975 +22646028 28 17894631460968891371 +23402655 69 10665227042731198890 +23559900 14 18409169908871639172 +31174 14 18201154446679772040 +42 15 18410014325269754587 +474 4 13830127304030253362 +49207404 50 18201431527936353712 +4990 188 7925640998389679827 +5104073 3 18411420596272860529 +5374978 207 18413110588979338537 +6049 1 18341612590320002692 +7364860 26 18263652925417963804 +8988823 20 17916861447832276361 +90316 7 18261117361663180429 +9709674 26 18342736273896990327 + +> +350.59 +8.65 +2.3 +1.17 +2.03 +0.25 +-0.08 +-3.23 +-2.92 +-0.06 +-0.13 +-0.65 +0.25 +1.11 + +> +735.194 + +> +200.7 + +> +2 +5 +10 + +$$$$ +5468 + -OEChem-09031415243D + + 30 31 0 1 0 0 0 0 0999 V2000 + 0.7680 -0.6815 1.0889 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2075 1.4818 0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9772 -2.4757 0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3990 1.9068 -0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 -0.1747 0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1108 -0.5063 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2122 -1.0210 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7679 -0.7121 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5267 -1.2422 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3845 -1.0175 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6548 -1.2977 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9866 1.1743 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6598 -0.2470 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2907 1.0762 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9931 -0.5621 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2548 2.0841 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9571 0.4459 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5879 1.7690 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3490 -0.0627 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4709 -0.6496 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1770 -2.2320 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7833 -1.2966 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4451 -1.0219 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1008 -1.2159 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2664 1.3666 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3071 -1.5847 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9680 3.1143 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9954 0.2009 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3386 2.5537 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5374 2.3430 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 26 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 29 1 0 0 0 0 +M END +> +5468 + +> +0.6 + +> +1 +21 +9 +8 +25 +11 +10 +12 +24 +7 +3 +20 +19 +5 +18 +4 +13 +15 +23 +2 +6 +16 +14 +17 +22 + +> +25 +1 -0.08 +10 -0.15 +11 0.57 +12 0.66 +13 0.09 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +2 -0.65 +20 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.5 +4 -0.57 +5 0.24 +6 -0.14 +7 -0.05 +8 -0.15 + +> +4 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 9 hydrophobe +3 2 4 12 anion +5 1 6 7 8 10 rings +6 13 14 15 16 17 18 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000155C00000001 + +> +47.9938 + +> +35.58 + +> +10498660 4 18338799988442888333 +10646746 165 18336268963682092406 +11046707 91 8214142966967165533 +11405975 8 18335135397723279138 +12107183 9 17974840679928865306 +12173636 292 18338792420172423278 +12236239 1 17458348516012357379 +122479 349 18412826880329697911 +12507560 40 18410577301309633606 +12596602 18 17167863097014472953 +12670546 56 18260539017945349682 +12788726 201 17027996559302542114 +12892183 10 18040437685143819203 +12969540 114 16702013214702425184 +13103583 49 13262971633308638437 +13533116 47 17386563553523905107 +13675066 3 17458064850190914507 +13965767 371 17319301904779202781 +14123255 352 18411978036036499893 +14251764 38 18128540366382387168 +14252887 29 15068617163356011082 +14289901 80 18262799708779246226 +14341114 176 18334580131228557504 +14576447 43 10807941466242147412 +14739800 52 18268127890740868112 +14957384 54 18042108882799298645 +15188451 53 16298675005220539547 +15196674 1 18410573972398775409 +15209294 21 18040994055317807258 +17834072 32 18411982429804075785 +1813 80 16009317483437463086 +18186145 218 17986969448592662143 +18222031 100 14851608777795385658 +19862831 5 13686293578214965731 +20281475 54 8430311355298023559 +20374829 77 9007055751721180373 +20645477 56 18410017611072801351 +20645477 70 16916798340143674294 +20715895 44 17975690598397156933 +21315764 268 18261386720057120733 +21503847 285 18113902654608456716 +21652331 79 18408039619503107305 +231179 274 18060140955320431326 +23227448 37 18340486776391497429 +23402539 116 18341041952680927375 +23557571 272 18199478820881361703 +23559900 14 18129103321021276358 +2838139 119 18272642485395065432 +3472631 163 18340485539952950461 +351380 180 18409165493650422865 +3545911 37 18412266147027625320 +38570 142 17170143514912676788 +465052 167 11891344131489148057 +474 4 17604435214162127316 +5104073 3 18335140881889750675 +633830 44 18411413982055139038 +76465 3 11747227895736651505 + +> +356.67 +10.67 +2.08 +0.99 +1.44 +0.41 +-0.18 +5.18 +1.82 +-0.3 +-0.06 +0.46 +-0.18 +0.18 + +> +753.255 + +> +201.1 + +> +2 +5 +10 + +$$$$ +5467 + -OEChem-09031415243D + + 46 46 0 0 0 0 0 0 0999 V2000 + 4.1945 1.8223 -0.4124 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0080 -3.0712 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7580 -1.4151 1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2866 1.4913 -1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2987 2.9247 -0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6139 0.5397 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9096 0.5867 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2220 0.2688 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2834 0.8662 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8478 1.9805 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5196 -0.0660 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2737 2.2798 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2904 -1.5642 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1764 -0.6788 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2498 -0.5488 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2461 0.3773 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9055 0.4782 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7314 -1.9317 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8294 -0.8780 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0720 -2.0325 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8938 2.1720 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3259 -3.6014 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9785 0.6590 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0173 -0.8070 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5065 0.4795 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3248 1.9575 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2318 2.4368 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6271 2.4941 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5611 0.0522 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4201 0.3919 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4491 1.2288 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3589 3.3360 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5682 1.6866 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9973 2.1136 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1273 -2.0245 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2382 -2.0397 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3870 -1.8119 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4788 1.4613 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8734 -0.9806 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5337 -3.0070 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5125 1.3275 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0847 2.3426 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5082 3.0707 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3717 -2.8671 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2418 -4.4789 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0439 -3.9107 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 2 0 0 0 0 + 1 16 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 15 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 +M END +> +5467 + +> +0.8 + +> +6 +139 +101 +123 +42 +15 +141 +129 +39 +21 +70 +96 +72 +162 +90 +147 +159 +116 +107 +79 +118 +27 +68 +80 +52 +144 +105 +132 +153 +71 +156 +77 +29 +25 +28 +148 +12 +64 +109 +51 +136 +95 +108 +30 +66 +38 +74 +127 +97 +26 +33 +93 +44 +20 +58 +126 +106 +83 +146 +78 +113 +155 +131 +47 +152 +165 +120 +1 +160 +98 +119 +59 +163 +56 +91 +8 +46 +89 +124 +16 +14 +122 +112 +143 +43 +94 +22 +121 +150 +142 +88 +31 +138 +82 +125 +85 +19 +117 +67 +50 +161 +35 +134 +111 +86 +65 +140 +104 +57 +7 +75 +151 +137 +114 +23 +4 +2 +128 +99 +81 +41 +130 +17 +102 +154 +11 +87 +166 +103 +37 +157 +34 +10 +18 +145 +110 +69 +62 +61 +3 +158 +5 +13 +100 +133 +76 +92 +63 +135 +49 +45 +84 +9 +40 +54 +55 +73 +36 +149 +48 +115 +53 +24 +164 +32 +60 + +> +24 +1 1.2 +10 0.27 +11 0.27 +14 0.09 +15 0.54 +16 -0.01 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.36 +20 -0.15 +21 0.11 +22 0.28 +3 -0.57 +31 0.37 +38 0.15 +39 0.15 +4 -0.65 +40 0.15 +5 -0.65 +6 -0.81 +7 -0.73 +8 0.27 +9 0.3 + +> +9 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 donor +6 14 16 17 18 19 20 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000155B00000006 + +> +50.748 + +> +35.548 + +> +10411042 1 17543914507977931762 +10595046 47 18413103949345033661 +10616163 171 18201149967662229535 +10693767 8 18058176016821638862 +12107183 9 17262442795842334377 +12403260 363 18263639581033150586 +12616971 3 18262513676979040219 +12730499 353 18335151851436677747 +12788726 201 17202489901355855049 +13167823 11 18343015554746753791 +13631057 29 18199179767442389031 +13836976 161 18271242712218381030 +13955234 65 18191305983401172307 +14251757 5 17915172645127716783 +14251758 9 9150908169508206491 +14528608 73 18411699889580322453 +15250474 111 18271228440743825967 +173720 79 18115851053415826586 +17834072 33 18341892974701879277 +17844677 252 18266466412775784881 +17980427 23 17241618384260714479 +18681886 176 18271517603427042882 +20645477 70 18339081475803217455 +21054139 6 18342728628961133631 +21709351 56 18337665296331581895 +22182313 1 18191894368356680890 +23402655 69 18412544293088157387 +23559900 14 18127684942230868715 +239999 70 18129383709017657998 +2838139 119 18334012826157562796 +3004659 81 18129378207238229031 +3060560 45 18339366262669289998 +335352 9 18408608068148434326 +4280585 95 17266108601273928286 +43658 37 18411980303979490960 +474 4 18334296482850942256 +495365 180 18411697665045524776 +5104073 3 18260830376095171563 +6327066 14 18190181385497394964 +633830 44 18261391097092603163 +67856867 119 18338507547892165594 +8272917 22 18268151967841946103 + +> +423.16 +13.74 +3.52 +1.06 +15.58 +1.54 +0.01 +-9.98 +-2.96 +-1.85 +-0.24 +-0.17 +-0.06 +-1.16 + +> +842.967 + +> +253.4 + +> +2 +5 +10 + +$$$$ +5430 + -OEChem-09031415243D + + 21 23 0 0 0 0 0 0 0999 V2000 + 4.4521 -0.7710 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2155 1.0932 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1725 -1.1290 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7409 1.1666 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5298 0.7016 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4764 -0.6895 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5562 -0.0352 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0303 -0.0181 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7243 1.4228 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6761 -1.4210 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9087 0.6788 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8872 -0.7179 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7847 -1.1728 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0263 0.8915 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1195 2.0476 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7384 2.5067 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6701 -2.5063 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8638 1.1983 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8244 -1.2685 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4593 -2.2040 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7803 1.6666 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 10 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 13 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 21 1 0 0 0 0 +M END +> +5430 + +> +0.4 + +> +1 +2 + +> +21 +1 -0.08 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.11 +14 0.23 +15 0.27 +16 0.15 +17 0.15 +18 0.15 +19 0.15 +2 0.03 +20 0.15 +21 0.15 +3 -0.57 +4 -0.57 +5 -0.15 +6 0.23 +7 0.19 +8 0.23 +9 -0.15 + +> +1 + +> +6 +1 2 donor +1 4 acceptor +3 2 3 7 cation +5 1 4 8 13 14 rings +5 2 3 5 6 7 rings +6 5 6 9 10 11 12 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000153600000001 + +> +17.1556 + +> +30.553 + +> +10014705 185 18187359922453278765 +10608611 8 18411978065969538512 +10616163 171 18412265077085734526 +11132069 177 18409725162206625577 +11471102 20 18411697686509811460 +12032990 46 18410298020691764219 +12932764 1 17385714768995894188 +13296908 3 18411419518330981470 +14144814 61 18409729551715787250 +14325111 11 18410575076083726304 +15196674 1 18410573989483374180 +15219456 202 18130231462483835430 +15442244 35 18194401083200693306 +15536298 74 18413107264753753040 +18186145 218 17894907425676627998 +18522853 276 18343299267127112576 +19422 9 18408325492620904338 +1986462 14 18408887321440142583 +200 152 17917989477404678815 +20279233 1 18060706073910700966 +20510252 161 18271810094751878441 +20528008 55 18412541024364831057 +20645477 56 18189335680576987013 +20645477 70 18343302526944363662 +21267235 1 18410020930834711610 +22485316 2 18412823594695527630 +2255824 54 17894915135739036274 +23402539 116 18272925017075571413 +23402655 69 18412544293167434780 +23463225 33 18409166588998913198 +23559900 14 18341891858158081850 +3545911 37 18411420609447807996 +42 15 18334576824098503706 +4214541 1 18410855430111045376 +474 4 17241616207213702052 +4990 188 18201729427210902262 +5104073 3 18410855468823598920 +69090 78 18342735221608988023 +77779 3 18410576184454294534 +9709674 26 18411706490977179062 + +> +277.02 +8.57 +1.48 +0.61 +3.39 +0.01 +0 +-0.16 +0 +-0.28 +0 +0.02 +-0.01 +0 + +> +607.24 + +> +152.3 + +> +2 +5 +10 + +$$$$ +5429 + -OEChem-09031415243D + + 21 22 0 0 0 0 0 0 0999 V2000 + 1.0169 2.5593 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2233 0.7239 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0485 -0.2897 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4263 -0.7738 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0941 1.6022 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6813 -2.0534 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7793 0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0389 -0.8897 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3079 1.5577 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 0.5172 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9378 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2674 -1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2847 0.4546 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8008 -2.3089 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5100 2.5297 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0485 -2.5526 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0476 -2.5534 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3287 -1.7011 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3153 1.0747 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3154 1.0741 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1291 -0.2394 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 10 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 21 1 0 0 0 0 +M END +> +5429 + +> +0.4 + +> +1 + +> +15 +1 -0.57 +10 0.69 +11 0.04 +12 0.3 +13 0.26 +14 0.15 +15 0.37 +2 -0.57 +3 0.05 +4 -0.42 +5 -0.49 +6 -0.57 +7 -0.24 +8 0.29 +9 0.71 + +> +0 + +> +6 +1 1 acceptor +1 2 acceptor +1 5 donor +3 3 6 11 cation +5 3 6 7 8 11 rings +6 4 5 7 8 9 10 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000153500000001 + +> +21.7734 + +> +30.562 + +> +10967382 1 18410575050308634791 +11132069 177 18410849967329317976 +11206711 2 18336828713842816991 +12382932 28 18411417284837198562 +12423570 1 10933641856949270793 +12524768 44 18198628735142129103 +16945 1 18410855438732615493 +193761 8 17978510063425417733 +20588541 1 18410294670553846381 +21040471 1 16609134911866691874 +21501502 16 18265054819764530141 +22802520 49 18057906653140570670 +2334 1 18050287269250829261 +23402655 69 18268977731851385845 +23463225 33 18335134263809337906 +23552423 10 18263644133418863773 +23559900 14 18342748438378613308 +241688 4 17906172854131781081 +2748010 2 18194116554228058445 +5084963 1 17986679383301531922 +528886 8 18411414012151188178 +53812653 166 18342452664448088544 +63268167 104 18411139095663443561 +66348 1 18411698755481894930 + +> +235.87 +3.94 +2.41 +0.57 +0.13 +0.19 +0 +-0.13 +0 +0.01 +0 +-0.02 +-0.02 +0 + +> +510.074 + +> +130.9 + +> +2 +5 +10 + +$$$$ +5426 + -OEChem-09031415243D + + 29 31 0 1 0 0 0 0 0999 V2000 + -1.3627 -0.0566 -2.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9379 2.5651 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0584 -1.9761 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3111 -0.5033 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0770 0.3778 0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3101 -0.2925 -0.9555 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3347 0.6544 0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9692 0.0997 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4598 0.3851 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9655 0.0514 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0469 1.3548 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6093 -0.8932 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3248 0.6439 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0603 -0.7154 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1199 -0.1933 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6128 1.1348 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0700 -1.6556 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6522 0.2004 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3834 -1.1813 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4921 1.7390 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5129 0.5551 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8238 -0.9831 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6513 1.4639 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9287 -0.0552 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7549 -0.6702 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8197 2.1966 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8637 -2.7177 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6832 0.5416 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2109 -1.8857 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 11 2 0 0 0 0 + 3 12 2 0 0 0 0 + 4 15 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 29 1 0 0 0 0 +M END +> +5426 + +> +0.6 + +> +1 +8 +4 +6 +5 +3 +7 +2 + +> +23 +1 -0.57 +10 0.57 +11 0.54 +12 0.54 +13 0.09 +14 0.09 +15 0.57 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +25 0.37 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +4 -0.57 +5 -0.42 +6 -0.49 +7 0.36 +9 0.06 + +> +2 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 6 donor +5 5 11 12 13 14 rings +6 13 14 16 17 18 19 rings +6 6 7 8 9 10 15 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000153200000001 + +> +46.1967 + +> +40.69 + +> +11471102 20 18408042922712382880 +12236239 1 17918276454529836369 +13140716 1 18193271030408914688 +13581323 91 16558751204478439297 +13862211 1 18337108969782389114 +13965767 371 16768770995138229073 +14386348 63 17530969085588705867 +15309172 13 18409169913129708962 +15375462 189 18131627872589928640 +15375462 478 18059580169914690713 +15848702 151 18130514024124240566 +16945 1 18409164407751567288 +17844478 74 17821447941438940004 +1813 80 18271259218194158420 +18175812 5 17531252798280248787 +18186145 218 18413386532059322934 +18785283 64 17898857009004528396 +19422 9 17988925552439394287 +200 152 18341891892327760401 +20279233 1 17458348537007009834 +20344682 1 17530682108764371711 +20645477 70 18334293128719042882 +21267235 1 18411989031485210350 +22094290 60 16226047764694693101 +23175994 123 18114187414565424292 +23402539 116 18271522014252375808 +23557571 272 16732979795472436108 +23559900 14 16153704276633714122 +2748010 2 18192704554213451068 +3286 77 18333453161922382821 +465052 167 18342746251591490847 +474 4 17914041256089113392 +5104073 3 18412266095008048769 +77492 1 17846498140576878393 + +> +357.57 +8.82 +1.59 +1.12 +2.15 +0.28 +0.26 +-1.49 +-0.71 +-1.36 +-0.07 +1.15 +0 +-0.25 + +> +795.302 + +> +188.9 + +> +2 +5 +10 + +$$$$ +5424 + -OEChem-09031415243D + + 16 16 0 0 0 0 0 0 0999 V2000 + 2.4878 1.3129 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3955 -1.4765 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3959 1.4754 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4878 -1.3121 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1049 2.6605 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1049 -2.6606 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2953 0.6185 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2410 -0.7189 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2411 0.7186 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2953 -0.6174 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0582 1.4340 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0577 -1.4343 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2772 2.2626 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1547 -0.8677 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1549 0.8663 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2770 -2.2618 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 12 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 +M END +> +5424 + +> +0.4 + +> +1 + +> +16 +1 -0.53 +10 0.09 +11 0.54 +12 0.54 +13 0.45 +14 0.45 +15 0.45 +16 0.45 +2 -0.53 +3 -0.53 +4 -0.53 +5 -0.57 +6 -0.57 +7 0.09 +8 0.09 +9 0.09 + +> +0 + +> +7 +1 1 donor +1 2 donor +1 3 donor +1 4 donor +1 5 acceptor +1 6 acceptor +6 7 8 9 10 11 12 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +7 + +> +0000153000000001 + +> +19.9963 + +> +35.53 + +> +12423570 1 17533767471277200693 +16945 1 18122626316632064004 +18185500 45 18267020544559616439 +193761 8 18194402431398313991 +21040471 1 18410574028291158080 +2334 1 18410855481602998279 +23552423 10 18333454222615774630 +241688 4 18410856516695398202 +2748010 2 18410855451538227327 +5084963 1 18202563973088785019 +528886 8 18339074878601224881 +66348 1 18338516335278948386 + +> +211.74 +2.85 +2.66 +0.56 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 + +> +451.572 + +> +116.2 + +> +2 +5 +10 + +$$$$ +5419 + -OEChem-09031415243D + + 31 33 0 1 0 0 0 0 0999 V2000 + -2.8622 0.2422 -0.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5350 0.5008 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4786 -0.4780 -0.9904 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5201 -2.0074 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0800 -2.4999 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8230 0.1293 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5384 -2.0696 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7546 -0.6108 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6394 0.1116 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1010 1.4740 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7980 0.7903 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9023 1.0073 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9469 0.0010 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2843 2.0729 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2074 1.3362 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6093 -0.2228 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0513 -2.4415 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5472 -2.3793 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0163 -3.5928 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4971 -2.1093 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1496 -2.6600 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8869 -2.2902 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1050 -0.0321 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6058 0.0843 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2240 1.7315 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3912 2.0638 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8412 2.0702 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2915 0.4663 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6827 -0.5650 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4854 3.1127 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1319 1.7989 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 9 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +5419 + +> +0.6 + +> +1 +4 +2 +3 + +> +18 +1 -0.82 +10 -0.15 +11 0.37 +12 0.25 +13 -0.15 +14 -0.15 +15 -0.15 +2 -0.7 +23 0.4 +26 0.15 +29 0.15 +3 0.2 +30 0.15 +31 0.15 +6 -0.14 +7 0.14 +8 -0.14 +9 0.44 + +> +2.4 + +> +5 +1 1 donor +3 1 2 9 cation +5 1 2 9 11 12 rings +6 3 4 5 6 7 8 rings +6 6 8 10 13 14 15 rings + +> +15 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000152B00000001 + +> +38.034 + +> +25.392 + +> +10219947 1 18334574599025778572 +10465860 228 18199196087616344393 +108231 29 15596395255891365684 +10980938 120 18334853900954811252 +11471102 22 18114181882689433200 +11578080 2 11531037568328607807 +11640471 11 17988363676518057969 +12202030 40 14130153215571648176 +12423570 1 14670837714664255942 +12491281 212 18202004382121224160 +13140716 1 18335411431049830522 +13172582 1 18334849524488547238 +13764800 53 18057052508356186059 +14617773 55 18051964015972439590 +14787075 74 18056196028091345771 +14817 1 11182670619197331551 +15309172 13 18334294283690354812 +15502708 68 18335980882982422362 +15775835 57 18273495680183867513 +15906896 17 18126847333187066807 +16945 1 18261674779081006734 +17357990 137 17916876707218037555 +18186145 218 18271812297864288309 +19049666 15 17243286124520228949 +19837323 101 17345768510699640919 +20510252 161 17690841580950119682 +21524375 3 18343585174130173549 +23184049 59 18336259064004027632 +23419403 2 14494643411744472019 +2748010 2 18335431208894550750 +276578 36 18341338833293683536 +305870 269 18411704244545291609 +430814 3 18342174479273901546 +4340502 62 18335994112531480571 +474 4 18411705370127540153 +528862 383 18335413530650709954 +63268167 104 18410845551807415044 +6333272 397 18411141372148980721 +7364860 26 18057610867010887767 +77492 1 18059845143558192527 +81228 2 17689164825438387658 +8272917 22 18337675187952286157 + +> +298.73 +5.12 +2.35 +1.09 +2.43 +1.13 +0.06 +-2.96 +1.13 +-1.06 +0.02 +0.38 +-0.05 +-0.63 + +> +644.579 + +> +159.3 + +> +2 +5 +10 + +$$$$ +5411 + -OEChem-09031415243D + + 43 43 0 0 0 0 0 0 0999 V2000 + 2.6684 -0.0653 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0965 -2.2942 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5615 0.7635 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3012 0.5659 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0051 0.7101 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7143 -0.1045 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2574 -0.1691 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2537 0.3064 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8792 0.8682 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0570 -0.4103 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5234 0.6711 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4012 -0.6208 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1737 1.2084 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9718 -1.0713 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1423 0.7488 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6558 -1.5309 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7733 -1.1000 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0927 1.7984 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7051 -0.2744 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0037 1.3862 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0382 1.3483 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7033 -0.7446 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7007 -0.7496 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2937 -0.8098 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2168 -0.8280 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7056 1.7663 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5815 1.4838 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6246 1.4550 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2535 -0.9801 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2557 -1.0413 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5308 1.2974 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4059 0.0244 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6090 1.3231 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3583 2.2797 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7639 -1.8153 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9332 1.4936 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4756 -2.6020 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8155 2.4183 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9578 2.3918 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1588 1.5705 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3354 -1.2994 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7973 -0.3720 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3819 0.1358 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 +M END +> +5411 + +> +0.8 + +> +1 +119 +112 +158 +193 +124 +132 +206 +170 +122 +101 +82 +217 +35 +86 +85 +167 +189 +185 +123 +224 +140 +169 +210 +83 +207 +74 +209 +165 +142 +143 +73 +229 +69 +17 +150 +18 +216 +164 +199 +107 +37 +186 +192 +121 +92 +191 +71 +41 +28 +146 +130 +213 +24 +114 +32 +190 +220 +171 +162 +211 +187 +103 +221 +155 +67 +12 +152 +62 +178 +84 +182 +181 +113 +135 +219 +177 +110 +57 +139 +173 +6 +208 +48 +166 +163 +96 +89 +43 +126 +93 +144 +226 +22 +38 +81 +50 +161 +108 +40 +55 +39 +34 +156 +102 +70 +205 +174 +109 +120 +100 +63 +131 +223 +197 +184 +148 +77 +198 +203 +15 +88 +25 +98 +56 +136 +172 +79 +99 +129 +31 +153 +145 +115 +201 +13 +222 +16 +128 +47 +195 +116 +5 +76 +159 +196 +44 +53 +176 +157 +218 +30 +54 +94 +228 +175 +4 +14 +97 +45 +95 +133 +80 +160 +180 +212 +225 +134 +72 +20 +141 +183 +33 +64 +19 +21 +61 +46 +23 +111 +58 +10 +51 +3 +104 +68 +202 +230 +27 +66 +36 +52 +87 +149 +179 +200 +204 +9 +154 +137 +168 +188 +227 +194 +151 +75 +7 +65 +118 +11 +8 +138 +147 +29 +60 +106 +26 +105 +125 +42 +78 +127 +117 +215 +59 +2 +90 +49 +214 +91 + +> +21 +1 -0.43 +10 0.28 +12 0.09 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.63 +18 0.27 +19 0.27 +2 -0.57 +26 0.4 +3 -0.87 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.81 +6 0.37 +8 0.1 +9 0.27 + +> +9 + +> +6 +1 11 hydrophobe +1 2 acceptor +1 3 cation +1 3 donor +1 4 cation +6 8 12 13 14 15 16 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000152300000001 + +> +48.5585 + +> +30.446 + +> +10 15 17822009830730702400 +10354089 29 17458344148404962284 +106641 1 17821731658858012625 +10968037 39 18411980261546678655 +11315181 36 18272934921940107929 +11638347 137 16371000785485168264 +13073987 5 16950835896056178601 +13288520 33 9511466627884586410 +13533116 47 18272366417734610410 +13885169 127 9367356929209782683 +14123256 10 18412544305957371493 +14251752 14 13183026198159768203 +14251764 18 18259701203629015883 +14251764 46 18411418410102708104 +15048467 5 18411135844225494265 +15690457 1 11314310563972141905 +17834076 25 18342175565853037741 +20281389 69 18186515497654982876 +21095086 128 16702301248347281351 +21150785 3 17060621105407701821 +21267235 1 18339080368018361122 +221357 26 17704073984885493080 +22224240 67 17967812764512067627 +23035841 295 15052012364512514181 +23402539 116 18342452690850830150 +23521765 1 18342175566333111605 +23559900 14 18201430445436108520 +246663 6 12247679387937426533 +28498 318 9871754585389764857 +33532 11 9655582902445314996 +335352 9 18410575114775563508 +33684 2 18410855451538240201 +34797466 226 17846503625714404396 +3545911 37 18408886230808651534 +4325135 7 18410293605813491925 +4340502 62 16732983111314042595 +4463277 17 18412262822775744109 +5486654 2 18412826893156583971 +5758199 1 18410857651199851531 +59682541 35 18113903792853879393 +8209 1 18413671309496735861 + +> +369.31 +21.83 +1.54 +0.66 +10.75 +0.34 +-0.05 +-8.94 +-1.24 +-1.41 +0.1 +-0.32 +0.01 +0.29 + +> +732.995 + +> +221 + +> +2 +5 +10 + +$$$$ +5403 + -OEChem-09031415243D + + 35 35 0 1 0 0 0 0 0999 V2000 + -0.4641 0.4115 -2.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9920 -2.6942 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1548 1.8786 0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7284 0.5497 -0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7730 -0.0718 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4106 0.1342 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3135 0.7843 -0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.1398 0.3874 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6485 -1.5942 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5934 0.3555 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0657 0.3614 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9759 1.3297 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3874 -0.9847 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6589 -1.3747 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2475 0.9397 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5891 -0.4124 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8044 1.5655 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2124 0.4109 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3045 -0.9480 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4064 1.8766 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2839 0.1035 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9549 -0.0624 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2486 1.4762 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8109 -2.0147 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5599 -1.9129 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5480 -2.0786 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4797 1.4419 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4793 0.0782 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7458 -0.1272 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7160 2.3845 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6808 -1.7449 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3675 0.6513 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5801 -0.7164 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9076 -2.7821 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9793 1.4329 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 33 1 0 0 0 0 +M END +> +5403 + +> +0.6 + +> +1 +10 +11 +4 +3 +9 +5 +14 +7 +6 +12 +13 +2 +8 + +> +20 +1 -0.68 +11 -0.14 +12 -0.15 +13 -0.15 +14 0.08 +15 0.08 +16 -0.15 +17 0.36 +2 -0.53 +3 -0.53 +30 0.15 +31 0.15 +32 0.4 +33 0.15 +34 0.45 +35 0.45 +4 -0.9 +5 0.27 +6 0.27 +7 0.42 + +> +4 + +> +8 +1 1 acceptor +1 1 donor +1 2 donor +1 3 donor +1 4 cation +1 4 donor +4 5 8 9 10 hydrophobe +6 11 12 13 14 15 16 rings + +> +16 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000151B00000001 + +> +34.8617 + +> +40.599 + +> +10498660 4 14117527493511544723 +11132069 177 18113616811238516867 +11543360 7 7997675481477730273 +12107183 9 17695918730626204251 +12251169 10 18342737416321211687 +12363563 72 16443068326392981465 +12390115 104 17909556400094648128 +12507560 40 18336542725061459701 +12633257 1 18200602375926114307 +12670546 56 18202565047168128345 +12707595 3 15936419965436282461 +12892183 10 18342462555894921241 +13296908 3 17967250871305061431 +13533116 47 18272369742244785507 +13583140 156 18201432644875874241 +13675066 3 18040442088054743273 +14115302 16 13479134600868139232 +14252887 29 18113340803591604936 +14289901 80 18410576201571146289 +14386348 63 17603589612352784603 +15375358 24 17821725052929181937 +15501101 241 18333171669612822412 +1813 80 16805046207331397853 +18915474 69 12468646057474587001 +19107657 162 17603876610773391643 +19141452 34 18187365433265506415 +200 152 18130499817179176671 +20279233 1 18041000652661841579 +20432913 95 18334017189896686995 +20645477 70 18337103475996874191 +21065198 48 18131073723172163961 +21065199 12 18409732854893888529 +21673915 165 18265612259212172395 +22485316 2 18408321094896146635 +22854114 59 18411418448757608785 +23048698 100 18060139829748856137 +23402539 116 17095794512102200625 +23557571 272 17240475858625152892 +23559900 14 18409446968558392824 +26918003 58 18409444782694417473 +276578 36 15626226801411778078 +31174 14 18337383856014971366 +33824 294 18335136492597002610 +458136 41 18409730699200003540 +474 4 18057878246216611376 +5104073 3 18410296895943148507 +581208 293 18187367657309278118 +5902787 121 15936701461745495601 +81228 2 16951407611695337165 +9709674 26 18260554458685309219 +9882013 296 17918275372245602389 + +> +306.68 +9.38 +1.76 +1.2 +6.14 +0.89 +-0.15 +-0.08 +2.79 +-1.94 +0.17 +0.68 +-0.29 +0.36 + +> +625.025 + +> +179.9 + +> +2 +5 +10 + +$$$$ +5401 + -OEChem-09031415243D + + 53 56 0 1 0 0 0 0 0999 V2000 + 6.9266 -0.2146 -1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8051 1.2461 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5946 -2.5126 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8278 -0.0225 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6984 0.3868 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8118 0.6017 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3151 -0.4296 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1118 1.9714 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0257 3.3392 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7260 -0.7375 -0.6550 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8539 -0.6314 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0047 1.4553 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4602 -0.7120 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6616 1.7933 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1194 -1.8914 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0926 0.3896 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5419 -1.5467 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0472 -0.8941 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5753 0.7198 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6550 -0.3233 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2912 0.9289 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4556 2.0417 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4581 -1.4605 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6929 1.0277 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8526 -1.3705 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4709 -0.1252 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9874 -3.0708 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4350 0.0412 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1029 -1.0659 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3279 -1.6142 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7796 -0.3706 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6354 2.3496 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8598 1.1064 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8837 -1.4479 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5267 -1.0723 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1915 2.5766 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8135 2.1935 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1084 -2.8275 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4715 -2.0190 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5490 -0.8250 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1378 -2.4127 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8555 -0.1816 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3968 -1.6422 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9912 -2.4443 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 1.9871 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3676 4.1078 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8568 3.4999 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6065 -2.3631 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1076 -3.3488 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5760 -3.9712 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0886 0.9262 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5176 0.1146 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2142 -0.8636 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 25 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 19 2 0 0 0 0 + 7 20 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 46 1 0 0 0 0 + 9 47 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 23 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 23 44 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 48 1 0 0 0 0 + 27 49 1 0 0 0 0 + 27 50 1 0 0 0 0 + 28 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 28 53 1 0 0 0 0 +M END +> +5401 + +> +0.8 + +> +2 +49 +111 +57 +88 +110 +90 +28 +102 +98 +76 +32 +33 +61 +86 +79 +26 +109 +106 +73 +66 +67 +55 +69 +5 +70 +47 +89 +14 +104 +53 +96 +30 +100 +103 +101 +34 +65 +39 +36 +21 +92 +75 +43 +20 +31 +82 +62 +95 +72 +44 +29 +91 +24 +19 +107 +37 +56 +85 +59 +10 +71 +7 +1 +78 +77 +41 +51 +68 +8 +74 +40 +87 +45 +93 +46 +64 +108 +4 +99 +9 +23 +81 +112 +97 +54 +58 +11 +6 +15 +52 +60 +25 +3 +113 +105 +35 +13 +38 +22 +83 +84 +94 +63 +12 +42 +18 +16 +50 +48 +17 +80 +27 + +> +29 +1 -0.56 +10 0.34 +11 0.3 +12 0.3 +13 0.37 +14 0.37 +16 0.57 +18 0.28 +19 0.72 +2 -0.57 +20 0.31 +22 0.41 +23 -0.15 +24 -0.15 +25 0.08 +26 0.08 +27 0.28 +28 0.28 +3 -0.36 +4 -0.36 +44 0.15 +45 0.15 +46 0.4 +47 0.4 +5 -0.66 +6 -0.84 +7 -0.62 +8 -0.62 +9 -0.9 + +> +7.2 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 9 donor +4 6 7 8 19 cation +5 1 10 15 17 18 rings +6 20 21 23 24 25 26 rings +6 5 6 11 12 13 14 rings +6 7 8 19 20 21 22 rings + +> +28 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000151900000002 + +> +111.5355 + +> +50.793 + +> +10 15 10735871785801985566 +10299344 5 18260832579461035150 +10319926 262 18271232842462377224 +10411042 1 18266180720578773099 +10595046 47 18334299756343788284 +106641 1 11599998878204539909 +11135926 11 18335698317923236879 +11315181 36 18334018293745570697 +11524674 6 16630525141722930855 +11578080 2 17025136437938107951 +11646440 116 16702301239931510930 +117089 54 18044948006886359323 +11719270 70 18059855043875204174 +11963148 33 18411695474824454102 +11991303 11 14707500217207314930 +12166972 35 17894916256293250836 +12236239 1 18040437672601542172 +12616971 3 16845565444340829420 +12643181 29 18408882941286072695 +12741549 16 16630522930511177361 +12760667 363 18202562882805245721 +13288520 33 18411700985113435413 +13673619 4 18130790078820510416 +13685833 64 18272652342544826792 +13782708 43 18060415841543152710 +14251764 18 18273216392015313008 +14556957 393 15864644864287713782 +14849402 71 12462984668325789770 +14931854 50 17822280332404134307 +15183329 4 18409730634438124546 +15352257 5 18411982451368609022 +16087824 20 18337389315805745301 +17844677 252 18413394228936662136 +18681886 176 18408601496263071208 +18927931 339 18411420622723022255 +21130935 74 18272652359450785978 +21150785 3 17821452365998858542 +21267235 1 18409171039138802961 +21315759 40 17894632522659224214 +21623969 137 17274826831391968158 +22224240 67 15913324693693529990 +2297311 6 18411703192552714665 +23035841 295 18411138021736892704 +23081809 10 17822580417668693260 +23522609 53 18122660273145757544 +23559900 14 18339354288274205425 +3004659 81 18187079580899508577 +335352 9 18412261739863646295 +4073 2 18260552263682610626 +4107672 100 17748820796736991429 +4325135 7 18334579023301094678 +4340502 62 14189574122962358428 +439807 62 18409167684548045498 +44802255 64 16733252484175712719 +465052 167 18202567276888930318 +5104073 3 18130785646999856344 +5758199 1 10881400919829469861 +59755656 215 18410291389251963231 +6081469 158 18259979349726549813 +6138700 20 18410292519424389371 +636775 8 18337966657471375958 +6700243 42 17982482350625802780 +9996256 80 18410575050841378314 +999808 66 18188219792202170323 + +> +527.84 +23.08 +2.59 +0.86 +18.53 +0 +0.08 +12.33 +3.38 +-3.11 +-0.64 +-0.01 +0.16 +1.02 + +> +1135.856 + +> +290.1 + +> +2 +5 +10 + +$$$$ +5387 + -OEChem-09031415243D + + 48 51 0 0 0 0 0 0 0999 V2000 + -2.5477 -3.5483 -0.8973 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0299 -1.1223 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9952 -1.2596 2.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7922 0.4258 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1485 -0.1101 1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7805 -0.0397 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6238 0.6588 1.7903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7594 -0.5286 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7981 1.4664 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1419 -1.1501 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1808 0.8458 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4738 1.0187 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5428 -0.1369 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4670 -0.7039 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5548 -1.2051 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4750 1.1990 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4334 -1.5005 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2928 1.5109 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5255 -2.2532 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6727 -0.7144 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3067 2.1885 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0203 -2.7474 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8127 2.8181 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8301 -2.3604 -2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8608 3.4632 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6026 3.7851 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0725 -1.3662 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4350 -0.0268 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5221 2.0811 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8588 2.1352 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4166 -1.7662 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 -1.8169 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8882 1.6533 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5231 0.3596 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1411 1.5758 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4983 1.6840 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2058 0.0725 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8153 -1.2655 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4487 -1.3820 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7328 1.9697 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9929 1.1287 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7115 -3.2331 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4177 3.0901 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6676 -1.3906 -3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0953 -2.9406 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4585 -2.9047 -3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7026 4.1986 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0294 4.7770 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 20 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 41 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 20 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 47 1 0 0 0 0 + 26 48 1 0 0 0 0 +M END +> +5387 + +> +0.8 + +> +1 +12 +7 +13 +10 +14 +15 +9 +2 +5 +11 +8 +6 +4 +3 + +> +32 +1 -0.08 +10 0.27 +11 0.27 +12 0.33 +13 0.57 +14 0.27 +15 0.06 +16 0.12 +17 -0.09 +18 0.12 +19 -0.14 +2 -0.57 +20 0.72 +21 -0.15 +22 -0.11 +23 -0.15 +24 0.18 +25 -0.15 +26 -0.15 +3 -0.57 +4 -0.81 +40 0.15 +41 0.37 +42 0.15 +43 0.15 +47 0.15 +48 0.15 +5 -0.81 +6 -0.24 +7 -0.55 +8 0.27 +9 0.27 + +> +4.6 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 cation +1 7 donor +5 1 15 17 19 22 rings +6 16 18 21 23 25 26 rings +6 4 5 8 9 10 11 rings +7 6 7 15 16 17 18 20 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000150B00000001 + +> +117.4213 + +> +45.716 + +> +10165383 225 17339614432528989445 +10721379 63 16759979716863946319 +11387372 6 17096657483023280490 +11552529 35 18410851066856841608 +11595378 159 18336840791754881932 +12156800 1 17621262050272491911 +12166972 35 17482537986778160023 +12422481 6 18122095068555000417 +12633257 1 17845672454478218337 +12788726 201 18336272339442029959 +13004483 165 18268140045229062183 +13583140 156 18113897139733597356 +13965767 371 17912684304094832075 +14844126 61 18335692853980577058 +14856354 85 17386584461851910754 +15475509 35 16089858106183906187 +17980427 23 17558286564230380631 +21033648 29 18128548054685115536 +21731228 192 18120656825288186117 +21756936 100 15769783455124784346 +23419403 2 15764943533788307575 +23598288 3 18260270741550826308 +23728640 28 18338227185390949555 +2748010 2 17761821357809743887 +312423 11 18187649154494146180 +3380486 77 17981893248299926383 +3459 110 18128522938032782984 +484985 159 16805314474919923466 +4938544 92 18339631266688773248 +5104073 3 18336246987400166832 +5486654 36 17894909599504956656 +57262259 84 9006760013057807493 +5924683 9 18409158926940657674 +7097593 13 18114181870332090880 +90316 7 18339933734953761287 +9862522 239 18272652320474034462 +9981440 41 18127125265005538913 + +> +507.25 +9.19 +4.2 +2.02 +21.36 +1.42 +0.39 +-0.78 +4.86 +-6.29 +-1.49 +-1.47 +-0.92 +-0.48 + +> +1090.681 + +> +281.6 + +> +2 +5 +10 + +$$$$ +5362 + -OEChem-09031415243D + + 58 60 0 0 0 0 0 0 0999 V2000 + 1.7601 -1.4763 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0475 -1.7386 2.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2857 -1.2311 -2.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5287 -2.9488 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5104 0.2679 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6569 1.5810 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2247 0.0815 0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8869 0.2575 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5470 -1.9940 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5662 -3.0967 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9341 -1.2265 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5799 -0.9748 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8637 -2.5559 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9571 -2.5176 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9677 -3.6224 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1129 0.9351 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4922 1.5044 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3493 -3.0519 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2383 0.8009 2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9346 1.8561 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8547 1.9035 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 2.3708 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0830 -1.8098 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8990 -0.5492 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1054 1.6347 3.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5497 3.0740 -3.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7218 2.7373 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7195 3.5888 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8471 2.6029 2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2772 3.9403 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3963 -0.8149 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1730 0.4717 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6059 -3.7969 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2604 -3.6769 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1557 -3.1133 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9167 -3.2277 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3065 -1.9632 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9513 -1.8196 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0283 -4.3173 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6372 -4.1993 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0565 -3.8593 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7238 -2.4925 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3300 -2.3793 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6502 0.1028 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5866 1.1957 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8373 2.0150 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6985 2.1100 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6972 0.1113 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 -0.0531 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1953 1.5382 4.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8957 3.3487 -4.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3085 3.4837 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3653 4.2625 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5223 3.2521 3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5770 4.8886 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7449 -1.3370 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6086 -1.4408 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0037 1.1104 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 12 2 0 0 0 0 + 4 23 2 0 0 0 0 + 5 32 1 0 0 0 0 + 5 58 1 0 0 0 0 + 6 32 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 26 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 27 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 28 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 31 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 29 2 0 0 0 0 + 25 50 1 0 0 0 0 + 26 30 2 0 0 0 0 + 26 51 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 52 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 53 1 0 0 0 0 + 29 54 1 0 0 0 0 + 30 55 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 56 1 0 0 0 0 + 31 57 1 0 0 0 0 +M END +> +5362 + +> +1 + +> +1 +14 +42 +5 +21 +24 +8 +2 +18 +40 +23 +15 +30 +34 +37 +43 +45 +38 +44 +28 +3 +17 +6 +27 +29 +35 +26 +13 +32 +16 +12 +31 +10 +19 +25 +41 +20 +47 +22 +39 +36 +11 +33 +4 +46 +9 +7 + +> +39 +1 -0.43 +11 0.57 +12 0.57 +13 0.28 +16 0.12 +17 0.12 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.66 +24 0.06 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +31 0.06 +32 0.66 +4 -0.57 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +5 -0.65 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +58 0.5 +6 -0.57 +7 -0.18 +8 -0.18 +9 0.12 + +> +11.6 + +> +10 +1 18 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +3 5 6 32 anion +5 7 8 9 11 12 rings +6 16 19 21 25 27 29 rings +6 17 20 22 26 28 30 rings + +> +32 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000014F200000001 + +> +95.0753 + +> +50.806 + +> +10670039 82 18260553355848716790 +10816530 23 17327724116930510965 +10930396 42 17530958090805387512 +11582403 64 16088940645060345007 +12156800 1 17416151531754934525 +12422481 6 18114474370659149312 +12788726 201 17913783970088053823 +133893 2 17607546892145268421 +14028597 1 17257407521575192259 +140371 6 18265624362345915250 +14068700 675 18198053892345221894 +14142880 1 18342172267481886106 +14400156 266 18341623649997609375 +15163728 17 15050623569172674504 +15324884 4 17688344216787591083 +15420108 30 18196108663503369557 +16114785 44 17822844265239830149 +17980427 23 18192174654107037617 +18365409 1 18130509635827791253 +20600515 1 16809864164395429489 +21927370 108 18114466759512981274 +23352939 185 18263913504993527479 +23419403 2 17912610722757132791 +27425 322 16985480317762844841 +3187 122 17241902986269424812 +3380486 145 18187367584369031797 +3493558 16 18341886437846011965 +376196 1 16525230144432794172 +46194498 28 8694741471164103698 +469060 322 18260541238838710256 +497634 4 18343578551892184606 +5252454 2 18341886339293736738 + +> +613.37 +10.12 +5.29 +3.08 +21.16 +0.42 +0.22 +-2.81 +5.72 +-4.54 +-2.85 +-3.39 +3.24 +-3.67 + +> +1301.044 + +> +339.4 + +> +2 +5 +10 + +$$$$ +5359 + -OEChem-09031415243D + + 30 31 0 1 0 0 0 0 0999 V2000 + -4.5250 -0.2791 0.9377 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5337 0.5578 0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6615 0.2582 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4725 -2.2513 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4882 0.0704 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0371 -0.2301 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1909 0.7187 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5261 -1.4598 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6772 -0.7913 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7735 1.2807 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1662 0.4382 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1688 -1.7403 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2078 0.2965 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0922 -1.0841 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1395 -0.0190 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0898 1.1274 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2793 1.8781 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1458 1.2289 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9783 -0.8043 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5711 1.6797 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1709 -2.2098 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2433 1.1803 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4573 2.2210 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8426 1.3680 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7849 1.1868 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2115 -2.7020 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2902 1.4521 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4909 2.8429 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1145 1.5677 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9747 0.7042 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 14 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 29 1 0 0 0 0 +M END +> +5359 + +> +0.6 + +> +6 +25 +37 +81 +70 +53 +60 +66 +75 +40 +68 +47 +82 +59 +79 +34 +50 +7 +42 +73 +27 +35 +1 +78 +11 +30 +64 +77 +23 +20 +48 +49 +15 +22 +29 +33 +4 +36 +80 +57 +45 +63 +62 +52 +39 +58 +61 +32 +14 +24 +3 +54 +72 +19 +41 +2 +16 +55 +10 +65 +76 +67 +83 +43 +56 +38 +21 +17 +28 +31 +18 +9 +44 +8 +5 +46 +51 +69 +71 +74 +13 +26 +12 + +> +25 +1 -0.08 +11 -0.15 +12 -0.15 +13 0.66 +14 0.57 +15 -0.05 +16 -0.15 +17 -0.15 +18 -0.11 +2 -0.65 +20 0.15 +21 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.5 +4 -0.57 +5 0.2 +6 -0.14 +7 -0.15 +8 -0.15 +9 0.09 + +> +4 + +> +7 +1 10 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +3 2 3 13 anion +5 1 15 16 17 18 rings +6 6 7 8 9 11 12 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000014EF00000006 + +> +47.9709 + +> +35.58 + +> +11046707 91 9007055773185266093 +11089746 13 17275098414705554834 +11132069 177 18411139129965127165 +11552529 35 16662069129548789547 +12107183 9 16954763252194839808 +12236239 1 17966970530606048120 +12403259 118 18187081763064791469 +12403259 415 17917430990233384776 +12403814 3 17821445764301971293 +12596602 18 16877948269049073089 +12633257 1 18186800292182458213 +12670546 177 14045738222812080105 +12670546 56 17240478134693958109 +12788726 201 17682127912509022986 +12892183 10 16442785721644732205 +12969540 114 17418086607399594373 +13288520 33 8502655913396605513 +13583140 156 16805592673110665981 +13675066 3 18408887334430779738 +14366163 111 15913327970436831473 +15188451 53 15792024428134562161 +15219456 202 18339930320592216407 +15375358 24 18202002114209693295 +15848702 151 13912602723644411953 +15880784 105 14418426519900578817 +1601671 61 18411422812850751860 +17959699 21 16200152079885674089 +1813 80 14851887989572485054 +18186145 218 17561369495253662830 +18222031 100 11602826825704559121 +19026448 5 17603866758102726558 +193927 3 11386371400414530753 +19784866 34 18059856130190283907 +19784866 9 18335136466974697122 +200 152 14476963384669688970 +20374829 77 9583515396176125653 +20432913 95 14345793842193841953 +20645477 56 18411700985023589213 +20645477 70 16845302600821167854 +21033648 29 17774428486444759906 +212916 134 18339629092596753066 +23402539 116 18260542351456974575 +23402655 69 17917428667051917741 +23557571 272 18199486479129797751 +23559900 14 18341339890362534574 +25 1 18272654498391666543 +268830 7 17676766582289777068 +2916195 48 18202557380677943761 +296302 2 17846498127607567543 +34934 24 18273209785617178967 +3545911 37 18343308049997622655 +4072396 5 18271516503762070330 +42 15 16225766302571235713 +495365 180 17489581234726530094 +5104073 3 18041563649570195048 +5352402 22 14418130677909785512 +573450 72 18186793716476732234 +59755656 215 18270405975933680998 +633830 44 18040158439582280166 +6430166 295 18409448085366077301 + +> +356.67 +11.04 +1.74 +1.13 +0.72 +0.42 +-0.15 +-5.03 +-2.18 +-1.25 +0.39 +1.03 +-0.16 +0.33 + +> +755.987 + +> +200.5 + +> +2 +5 +10 + +$$$$ +5355 + -OEChem-09031415243D + + 46 47 0 1 0 0 0 0 0999 V2000 + 4.9179 1.2515 -0.2893 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4417 0.6935 1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3585 -2.3795 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6183 2.5357 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1419 0.5466 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6400 0.6756 -0.2668 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8727 0.6404 -0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8585 1.4288 -1.9877 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2680 0.1513 -0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2482 -0.8487 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7017 -1.2645 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4824 -0.4954 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2029 1.2281 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0384 1.3635 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4659 1.8742 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1049 0.4250 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2396 -0.1574 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2941 0.7089 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4022 -1.5280 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5643 0.1817 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6725 -2.0551 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7536 -1.2003 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6452 -3.7758 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0997 -0.4018 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8697 -0.4049 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6194 -1.7147 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8337 -2.3456 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0315 -0.9868 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6019 -1.1164 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4742 -0.2319 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2244 1.9373 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3504 1.7954 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3893 2.2310 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9404 0.7175 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5084 0.3881 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6891 2.5141 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1989 1.0615 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6160 2.4739 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1295 1.7826 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8958 -3.1159 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7332 -1.6315 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5966 0.9760 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5566 2.3366 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2971 -4.3021 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9950 -4.0920 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3337 -4.0676 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 19 1 0 0 0 0 + 3 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 42 1 0 0 0 0 + 8 43 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 20 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 +M END +> +5355 + +> +0.8 + +> +2 +180 +123 +97 +223 +15 +226 +101 +51 +110 +28 +1 +211 +112 +104 +202 +234 +74 +38 +117 +149 +55 +44 +99 +225 +199 +200 +161 +168 +227 +52 +162 +222 +189 +105 +207 +3 +103 +220 +145 +201 +8 +118 +214 +90 +198 +31 +9 +187 +176 +186 +208 +87 +34 +49 +83 +228 +140 +194 +93 +232 +32 +217 +100 +17 +165 +157 +169 +154 +148 +39 +115 +71 +210 +11 +177 +209 +135 +126 +196 +215 +172 +193 +184 +85 +45 +19 +58 +171 +170 +24 +23 +5 +224 +233 +203 +236 +22 +89 +119 +206 +137 +26 +216 +143 +46 +10 +76 +205 +37 +174 +127 +57 +163 +190 +29 +21 +235 +181 +27 +153 +213 +212 +13 +65 +197 +230 +173 +192 +35 +12 +188 +185 +54 +98 +40 +102 +178 +94 +30 +160 +4 +63 +167 +18 +131 +6 +121 +72 +150 +109 +56 +7 +36 +129 +59 +175 +122 +61 +91 +20 +77 +68 +132 +25 +231 +114 +136 +106 +92 +120 +60 +158 +116 +78 +66 +50 +80 +124 +237 +16 +139 +130 +191 +128 +142 +144 +111 +84 +221 +107 +159 +14 +108 +195 +95 +70 +41 +47 +42 +141 +53 +125 +218 +179 +134 +164 +151 +155 +79 +62 +166 +133 +204 +146 +67 +33 +152 +138 +86 +73 +147 +48 +82 +182 +81 +88 +229 +96 +64 +43 +113 +219 +183 +69 +75 +156 + +> +26 +1 1.45 +12 0.27 +13 0.3 +14 0.27 +16 0.54 +17 0.09 +18 -0.15 +19 0.08 +2 -0.57 +20 -0.01 +21 -0.15 +22 -0.15 +23 0.28 +3 -0.36 +35 0.37 +39 0.15 +4 -0.65 +40 0.15 +41 0.15 +42 0.42 +43 0.42 +5 -0.65 +6 -0.81 +7 -0.73 +8 -0.98 +9 0.27 + +> +8 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 donor +1 8 donor +5 6 9 10 11 12 rings +6 17 18 19 20 21 22 rings + +> +23 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014EB00000002 + +> +38.7434 + +> +45.689 + +> +10090160 65 18114178631504652638 +11545043 162 14764337272051002975 +12107183 9 17405712476666862273 +12166972 35 7925620116596706351 +12236239 1 18130786746094530956 +12616971 3 18338228271849052331 +12730499 353 18261121737717442418 +12788726 201 17274547499514475673 +13631057 29 18270111457188992199 +13760787 19 18202280282504697633 +14251757 5 17561081453636194151 +14251764 18 18131632271517563505 +14341114 328 18342171150948657879 +14528608 73 18412543240710640620 +146900 427 18335701624219438393 +14790565 3 18411983559332780961 +15537594 2 18201718466523174719 +173720 79 17969201482685389242 +17980427 23 16733841924147310551 +20567600 75 13973969783426883041 +20681677 155 18131631184278790955 +21054139 6 18340195392624846934 +21521721 280 18339645658575393785 +23402655 69 18344143687398267159 +266924 1 17987525805612808208 +2838139 119 17822288011567964484 +3004659 81 18130225948125810798 +34797466 226 16845293898869506101 +351380 180 9583508824886822723 +4325135 7 18411132541400905708 +4340502 62 18409448098636036046 +5104073 3 18407754837586053003 +59755656 520 18261668255690842270 +6328613 192 18201157664169803417 +633830 44 18413386523026653710 + +> +438.76 +14.4 +2.73 +1.24 +7.17 +2.13 +-0.28 +-8.01 +-2.13 +-1.41 +0.54 +0.54 +-0.1 +-2.12 + +> +896.847 + +> +256.8 + +> +2 +5 +10 + +$$$$ +5353 + -OEChem-09031415243D + + 33 35 0 1 0 0 0 0 0999 V2000 + 5.1031 -0.6134 0.3354 S 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7468 2.0889 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6197 0.7444 0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6719 -1.2344 -0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6412 0.7907 0.5693 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0435 1.1398 0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5324 -0.2946 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9081 -0.2173 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3161 0.8565 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9830 -0.8560 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1424 -1.5426 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9353 0.4070 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3156 -0.4882 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7070 0.7598 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5333 -1.6393 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1856 -1.4638 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3323 -0.7233 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2056 0.5343 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3840 -0.8014 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5062 2.5529 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3402 -2.1046 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5652 -2.4595 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3014 1.6669 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9931 -2.6184 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2307 -2.4472 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3130 -1.1230 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0955 1.1190 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9245 -1.7299 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4613 -0.8448 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9635 0.0513 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1281 1.8535 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4533 2.6972 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0087 3.5155 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 20 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 11 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 22 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 19 28 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 31 1 0 0 0 0 + 20 32 1 0 0 0 0 + 20 33 1 0 0 0 0 +M END +> +5353 + +> +0.6 + +> +6 +21 +24 +27 +29 +4 +16 +9 +30 +25 +26 +10 +23 +18 +28 +15 +11 +17 +19 +3 +22 +13 +20 +8 +2 +14 +12 +5 +7 +1 + +> +27 +1 0.24 +10 -0.15 +11 -0.15 +12 0.48 +13 0.06 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.16 +19 0.19 +2 -0.36 +20 0.28 +21 0.27 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.5 +4 0.03 +5 -0.57 +6 -0.57 +7 0.05 +8 0.13 +9 0.08 + +> +3 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 donor +1 6 acceptor +3 4 5 8 cation +5 4 5 8 10 12 rings +6 6 10 12 16 17 18 rings +6 7 9 11 13 14 15 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000014E900000006 + +> +57.4964 + +> +40.725 + +> +10090160 65 17603305930079687306 +10366900 7 17095519617505835761 +10906281 52 18189071866231029506 +11806522 49 18412823603311751674 +12107183 9 17622449337646009939 +12236239 1 18273494572113765227 +12592029 89 11887960938800665948 +13288520 33 18131634482671294951 +13862211 1 18335135384743288602 +14347332 77 18046347432138433262 +14573314 32 17203052898078772406 +15196674 1 18413387656897597306 +15536298 74 18271803566079692008 +15788980 27 16271924908880642087 +1601671 61 18411418384570268246 +17357779 13 17822555167086572997 +17834072 33 18272931635192925754 +1813 80 18040722437481017020 +18186145 218 17822561803101032467 +18222031 100 18408885135818740372 +18681886 176 18202275948503128450 +19141452 34 18202280320653345782 +200 152 18273210911331068819 +20567600 75 16486700173245628492 +20612939 158 18113902709815485861 +21033648 29 15984808290853184555 +21267235 1 18413114974172933923 +21421861 104 17607237658779372762 +21641784 216 17386581154426459044 +21709351 56 18335975446133970933 +221490 88 18117845618853346115 +2255824 54 18260830448777259799 +23402539 116 18410005524792042287 +23557571 272 18339085874150130076 +23559900 14 18131340947305221793 +29717793 49 17989486325044733509 +34797466 226 16845298297522542312 +34934 24 18335976459424602995 +3545911 37 18341894082908897763 +4214541 1 18343581828846457193 +4340502 62 15626222416725039502 +4463277 17 18410292510565228072 +474 4 18042403715161229517 +5104073 3 18341611555264377787 +542803 24 17095244708927692846 +67856867 119 18269550714104968961 +7495541 125 16154004528732481065 +9709674 26 18412830213662728111 +9971528 1 18408880771800067548 +9981440 41 17257364674813383193 + +> +388.76 +12.2 +1.88 +0.92 +0.65 +0.82 +-0.25 +-2.38 +-0.55 +0.15 +-0.42 +0.58 +0.12 +-0.37 + +> +839.464 + +> +217.4 + +> +2 +5 +10 + +$$$$ +5342 + -OEChem-09031415243D + + 49 52 0 1 0 0 0 0 0999 V2000 + 3.6146 -1.7371 0.6817 S 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0811 -3.1918 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0725 0.0967 3.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2390 -1.2507 1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6787 -0.9025 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2862 0.1087 1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3411 -1.8970 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1357 -2.2330 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0403 -2.1140 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5555 -0.4428 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8429 -1.3347 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8438 -0.8354 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2375 1.5003 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0456 -1.7816 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0122 2.4416 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7860 0.1760 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4144 1.9258 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0460 -0.5339 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1838 -1.7165 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9642 3.8008 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9242 0.2409 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3663 3.2851 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1231 -0.7054 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1411 4.2225 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4405 0.7462 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9803 -0.8977 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7739 1.6766 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3139 0.0329 -2.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7107 1.3200 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8389 -2.5101 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2614 -3.2844 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6032 -2.1211 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7648 -0.2781 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4279 -1.4689 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3264 -2.5578 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9185 2.1762 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7242 0.8872 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5071 1.2400 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3343 -2.4467 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7995 4.5322 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6649 1.0173 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4853 3.6130 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0101 -0.6557 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1019 5.2806 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4918 1.0492 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6722 -1.8967 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0812 2.6794 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2643 -0.2445 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9698 2.0447 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 1 11 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 37 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 38 1 0 0 0 0 + 18 25 2 0 0 0 0 + 18 26 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 40 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 45 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 46 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 47 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 49 1 0 0 0 0 +M END +> +5342 + +> +0.8 + +> +1 +4 +7 +32 +11 +12 +15 +39 +17 +36 +34 +8 +14 +18 +38 +27 +9 +5 +6 +33 +13 +30 +31 +21 +28 +23 +41 +37 +3 +24 +10 +19 +35 +20 +25 +22 +26 +42 +2 +29 +40 +16 + +> +43 +1 0.24 +10 0.57 +11 0.19 +12 0.12 +13 0.12 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.06 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.5 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.18 +6 -0.18 +7 0.12 +9 0.57 + +> +6.6 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 7 anion +5 5 6 7 9 10 rings +6 12 14 16 19 21 23 rings +6 13 15 17 20 22 24 rings +6 18 25 26 27 28 29 rings + +> +29 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014DE00000001 + +> +99.696 + +> +40.598 + +> +10498660 4 18189911970788136550 +10764073 3 13469595199847846555 +11070050 100 11964782587777737605 +11445158 3 16404547774169895211 +11725454 13 14490469734187312555 +12166972 35 17751054956798511402 +12633257 1 8574712395059310606 +12788726 201 18341050731182772965 +13149001 5 18119802766946830259 +14739800 52 13336667508430660439 +14840074 17 18196391246808678273 +14910302 57 17346319241719109774 +14955137 171 18200887266008201099 +15419009 47 17479752515971570934 +15475509 8 17775287149808630029 +15484559 13 15243654311661175870 +15664445 248 18057305396205239304 +16989378 47 17700108170897768295 +17492 54 18334006229124407703 +17809404 112 15936421065248831404 +17974551 9 12902127451562966510 +1813 80 17917702548289091655 +192875 21 18041830728101138442 +21033648 29 14923948929458326686 +21095088 737 18261686938613742564 +21285901 2 17417512688173733682 +21315764 21 16732978717894697404 +2132832 1 17899109664924275994 +21864079 5 17970930881352954512 +22907989 373 18335719225185210800 +26353 1 18059010721459199696 +3027735 51 18129112138272091439 +3388396 114 18334019402264397956 +5081480 168 18128253592038096731 +508180 173 16011820994130566134 + +> +573.09 +10.04 +4.06 +3.01 +6.13 +4.11 +-0.14 +-1.76 +-9.71 +-1.98 +1.16 +1.03 +-0.49 +-2.75 + +> +1233.958 + +> +313.9 + +> +2 +5 +10 + +$$$$ +5336 + -OEChem-09031415243D + + 28 29 0 0 0 0 0 0 0999 V2000 + 0.0984 2.1440 -0.1214 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4882 3.2723 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5709 2.3448 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3760 1.5071 0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5643 0.1383 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8853 -2.2705 -0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0712 0.8476 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0529 0.7952 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0239 -0.1357 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8995 0.2115 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9400 -1.2237 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9872 -0.2405 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9583 -1.1713 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6996 -0.8496 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2231 -2.0837 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9168 -2.2083 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0585 -1.0773 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2793 1.6688 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1043 1.5455 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2685 -0.1158 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7463 -0.2713 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9108 -1.9319 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1548 -0.7397 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0897 -2.9472 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5962 -2.3102 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8502 -2.9846 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3328 -3.1606 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5903 -1.1216 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 28 1 0 0 0 0 +M END +> +5336 + +> +0.6 + +> +1 +16 +2 +19 +7 +20 +22 +8 +3 +9 +4 +17 +21 +11 +14 +18 +5 +15 +13 +12 +10 +6 + +> +28 +1 1.45 +10 0.51 +11 0.1 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.16 +18 0.42 +19 0.15 +2 -0.65 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.4 +26 0.4 +27 0.15 +28 0.15 +3 -0.65 +4 -0.76 +5 -0.62 +6 -0.9 +7 -0.01 +8 -0.15 +9 -0.15 + +> +3 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 acceptor +1 6 cation +1 6 donor +6 5 10 14 15 16 17 rings +6 7 8 9 11 12 13 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014D800000001 + +> +47.1164 + +> +40.614 + +> +10618630 7 18409727322738777194 +12553582 1 18410294683523599179 +13533116 47 18121792892195424347 +14817 1 12166977269740455868 +15276787 5 15554168064807281186 +15375462 189 18334869311107675875 +16752209 62 17904751190187731577 +16945 1 18126844893687418145 +17492 54 17461455886264763332 +18186145 218 10881675767808779635 +18522851 12 18337686212616747234 +18981168 100 9222372138667272672 +20291156 8 18411423903487517331 +20361792 2 18336257981398079519 +20442098 301 17988637540617684071 +20559304 39 18055918933696336553 +20645476 183 17324648782379385780 +20645477 70 18048307040815629143 +21731516 1 18336825299407119818 +22445834 79 18200031892668166155 +2255824 54 18047755094056463837 +23402539 116 18260550000893955342 +23557571 272 18266720421103906338 +23728640 28 17327720817530159163 +2748010 2 18268408218312164509 +49207404 50 10447087354885606143 +5845 1 10989897265488579316 +598444 67 17337322874187311743 +7364860 26 18054227901760746529 +81228 2 18122323710480060897 +90525 40 17687187491393919746 +94968 8 18335140946319930219 + +> +327.02 +5.35 +2.98 +1.28 +0.55 +1.4 +0.06 +-4.55 +-0.08 +0.39 +0.03 +-0.24 +0.02 +-0.43 + +> +685.739 + +> +184.6 + +> +2 +5 +10 + +$$$$ +5333 + -OEChem-09031415243D + + 19 19 0 0 0 0 0 0 0999 V2000 + 2.1384 0.0001 0.1038 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5829 1.2598 0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5860 -1.2596 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5075 0.0003 -1.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8060 -0.0006 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3930 0.0001 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3043 1.2080 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3041 -1.2079 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3959 -0.0001 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6987 1.2079 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6986 -1.2080 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2182 2.1605 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2185 -2.1603 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2308 2.1557 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2305 -2.1560 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8982 0.8613 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8983 -0.8606 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3121 0.8748 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3117 -0.8762 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 1 0 0 0 0 +M END +> +5333 + +> +0.4 + +> +1 + +> +19 +1 1.45 +10 -0.15 +11 -0.15 +12 0.15 +13 0.15 +14 0.15 +15 0.15 +16 0.42 +17 0.42 +18 0.4 +19 0.4 +2 -0.65 +3 -0.65 +4 -0.98 +5 -0.9 +6 -0.01 +7 -0.15 +8 -0.15 +9 0.1 + +> +1 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +1 5 donor +6 6 7 8 9 10 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000014D500000001 + +> +18.4666 + +> +30.463 + +> +10857977 72 18338228375123238569 +12032990 46 18410862079216382755 +12524768 44 18201442514219999636 +12897270 3 18412548712340460254 +12932764 1 18410577283733807255 +14325111 11 18410852149009212937 +15310529 11 16732984236605691789 +15775835 57 18408042909611177208 +16945 1 18410858758958431259 +18186145 218 18272373044726463297 +20201158 50 17988928859775169942 +20645464 45 18131063861668782864 +20645476 183 17895207643764394903 +21028194 46 18334573495329985751 +21040471 1 18337393729617342005 +23402655 69 18123167049965193981 +23552423 10 18189618426241154637 +2748010 2 18123185972778118469 +369184 2 18411693292404813819 +5084963 1 17822572694489177096 +7364860 26 18342174449831622714 +8030462 33 18261117361172063214 + +> +208.52 +4.79 +1.39 +0.84 +0.8 +0 +-0.24 +0 +-0.1 +-0.04 +0.17 +-0.63 +0 +0 + +> +420.174 + +> +123 + +> +2 +5 +10 + +$$$$ +5326 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + 1.4467 -2.1155 -0.1092 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5035 -2.8113 0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1390 -2.5307 -1.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1069 1.1518 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0151 -2.1725 0.8478 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6829 -1.5570 -0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3481 -0.3195 1.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7801 3.6791 -0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8388 -0.4142 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6658 0.1161 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3240 0.4151 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4635 2.3048 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9780 1.4757 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6364 1.7744 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0701 -1.2971 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0879 0.3298 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6956 -0.7172 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3711 0.4822 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4284 2.2059 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0718 -0.5088 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6774 0.0246 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1734 -2.2237 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6221 1.8775 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2286 2.4102 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1966 -0.9194 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5662 1.2595 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3779 4.0650 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4053 4.2807 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7566 1.8074 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2681 2.7629 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5925 2.9051 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 17 2 0 0 0 0 + 7 15 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 +M END +> +5326 + +> +0.6 + +> +1 +6 +4 +12 +2 +8 +3 +10 +24 +7 +23 +11 +21 +19 +5 +18 +22 +15 +9 +16 +17 +20 +14 +13 + +> +28 +1 1.45 +10 -0.15 +11 -0.15 +12 0.1 +13 -0.15 +14 -0.15 +15 0.82 +16 0.08 +17 0.16 +18 0.16 +19 0.28 +2 -0.65 +20 0.15 +21 0.15 +22 0.42 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.4 +28 0.4 +3 -0.65 +4 -0.36 +5 -0.76 +6 -0.62 +7 -0.62 +8 -0.9 +9 -0.01 + +> +4 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 acceptor +1 8 cation +1 8 donor +6 6 7 15 16 17 18 rings +6 9 10 11 12 13 14 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014CE00000001 + +> +58.9273 + +> +45.69 + +> +10382601 240 18040710347137639368 +104564 63 17255976567321319990 +11640471 11 18201435917213536445 +12633257 1 17750213907543687112 +13134695 92 18191864522660427006 +13464514 151 18410023121647503142 +14250199 8 18270405988343477863 +15295992 7 18042417845867014259 +15420108 30 18199162076097803802 +16945 1 18334292089384228674 +17980427 23 17985517044950347714 +18186145 218 18200604605208916769 +18522851 12 9222409478881069220 +18981168 100 18191330305842861771 +192875 21 18050824895992567149 +20510252 161 17618510221438856594 +20671657 1 18409452470406419366 +21475661 188 17750508469618538677 +21524375 3 18125445451909205762 +23419403 2 13632173326504572346 +23558518 356 18410567401563672751 +305870 269 18337672026671752958 +474 4 18408035217446186321 +49207404 50 18042709298195243345 +5939293 188 18266176136830517702 +7364860 26 18342458097565861054 +7832392 63 18340201886852489319 +81228 2 17254291024892011018 +84936 182 18342733056903370457 +9981440 41 18193828477891804880 + +> +357.33 +6.48 +3.5 +1.21 +6.1 +0.62 +0.07 +4.74 +-0.45 +-2.64 +0.21 +-0.07 +-0.18 +-0.38 + +> +746.84 + +> +203.9 + +> +2 +5 +10 + +$$$$ +5325 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + -0.4009 2.2821 0.1007 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1139 3.1820 0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0669 2.7476 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0302 1.7512 0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7323 -0.4930 1.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3186 0.8216 -0.8442 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5870 -2.7175 -0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3362 0.8140 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2224 0.4558 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1974 -0.0009 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8308 -1.5319 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9696 -0.7172 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9446 -1.1737 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7357 0.6259 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4032 -1.5280 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0480 -1.4660 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 -0.2538 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4302 -2.7982 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9679 1.7198 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3415 1.0708 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5132 0.2573 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6556 -0.9864 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8272 -1.8006 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5814 -2.3072 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4469 -0.1095 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8786 -2.6927 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9677 -3.6081 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4612 -3.0744 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2284 -2.9787 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4852 -3.3094 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 14 2 0 0 0 0 + 6 17 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 +M END +> +5325 + +> +0.6 + +> +1 +12 +23 +3 +16 +15 +21 +2 +13 +4 +11 +26 +24 +8 +25 +14 +22 +5 +19 +18 +10 +20 +17 +7 +6 +9 + +> +27 +1 1.45 +10 -0.15 +11 0.1 +12 -0.15 +13 -0.15 +14 0.82 +15 0.17 +16 -0.15 +17 0.16 +18 0.14 +19 0.42 +2 -0.65 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +29 0.4 +3 -0.65 +30 0.4 +4 -0.76 +5 -0.62 +6 -0.62 +7 -0.9 +8 -0.01 +9 -0.15 + +> +3 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 acceptor +1 7 cation +1 7 donor +6 5 6 14 15 16 17 rings +6 8 9 10 11 12 13 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000014CD00000001 + +> +47.1667 + +> +40.614 + +> +11321824 6 18053370011949756230 +12403259 327 14189311394874543911 +12553582 1 18411140238082916483 +12596599 1 18130804363876832243 +14817 1 11606220107424304981 +15375462 189 18336557078657351667 +16752209 62 18123744254065588049 +16945 1 18129384804381679857 +17349148 13 17561092440753315735 +17492 54 17390520940711793524 +18186145 218 10809608304025637339 +18522851 12 18337686247018657619 +18981168 100 8717973365542339376 +20291156 8 18412550937323728863 +20361792 2 18411695512929325255 +20645476 183 17758690940224829756 +20645477 70 17836076046547422383 +21475661 188 12174255075092831099 +21731516 1 18411417289206109562 +22445834 79 17985268723205567587 +2255824 54 17904201777971019557 +232386 152 18052246307362104050 +23419403 2 15159999769046827968 +23728640 28 17617644476006354515 +238 59 17683522110516729595 +49207404 50 10015030957952870359 +598444 67 17482572792712344271 +7364860 26 17768534142021195469 +81228 2 18268695126628603249 +90525 40 17904489501908640546 + +> +342.62 +5.38 +3.3 +1.38 +0.59 +0.81 +-0.1 +-4.29 +-0.17 +-1.03 +0.47 +0.28 +-0.09 +-1 + +> +716.229 + +> +194.8 + +> +2 +5 +10 + +$$$$ +5324 + -OEChem-09031415243D + + 24 24 0 0 0 0 0 0 0999 V2000 + 1.0661 0.7725 0.0091 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3527 1.4361 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3065 1.4838 -1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8449 -0.6668 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6933 -0.7065 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9079 -1.8997 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9242 0.3820 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6251 0.3385 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3015 0.1804 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2999 0.1497 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3274 -0.3549 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6525 -0.1662 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6511 -0.1969 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1484 -0.7522 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7953 0.3136 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7917 0.2604 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1680 -0.2884 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1656 -0.3430 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1847 -0.8194 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1833 -0.8419 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9214 -1.8647 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4724 -2.8155 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5356 1.3177 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9366 0.3167 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 +M END +> +5324 + +> +0.6 + +> +1 +3 +2 + +> +24 +1 1.5 +10 -0.15 +11 0.1 +12 -0.15 +13 -0.15 +14 0.55 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.4 +2 -0.65 +20 0.4 +21 0.4 +22 0.4 +23 0.4 +24 0.4 +3 -0.65 +4 -0.64 +5 -0.9 +6 -0.85 +7 -0.85 +8 -0.01 +9 -0.15 + +> +2 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +1 5 donor +1 6 donor +1 7 donor +6 8 9 10 11 12 13 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014CC00000001 + +> +41.7092 + +> +40.744 + +> +10130415 120 16917066702611109715 +10465860 71 16370733603821962718 +12251169 10 15985098617746669226 +13296908 3 18187643562072141094 +13581323 91 16128657448580580035 +13705890 14 17967253087808918334 +14144814 61 17418376887085446816 +14911166 2 16008744736826643407 +15219456 202 17314237828582251389 +15375462 189 18060696187128093882 +1813 80 18199766764711518140 +18186145 218 15285654170204364628 +200 152 18411134740777582287 +20201158 50 17676489440634380914 +20279233 1 17603305964212221506 +20281407 28 18334297556645260394 +20361792 2 18343579625169674596 +20523700 14 14201395006177883113 +20645477 70 18334854987713847766 +20671657 53 18114187393543917812 +20871999 31 16805328747206874510 +21119208 17 13695868116805929578 +21501925 9 16558751226127362113 +22445834 79 17704072871729177855 +22485316 2 18408884040085284107 +23402539 116 16153414052412911142 +23403322 49 17823696369920036930 +23557571 272 17095235913393885932 +23559900 14 16443067206023539768 +2748010 2 15721097209016676097 +3286 77 18342174496791205433 +42 15 18060703888020195395 +474 4 17771333455876632328 +4990 188 17168142356004050323 +7364860 26 17605284075566922092 +77492 1 17703793647257164996 +90316 7 16917072109547830593 + +> +260.3 +7.3 +1.24 +1.23 +0.68 +0.07 +-0.07 +3.12 +0.29 +1.28 +0.06 +-0.61 +-0.25 +0.18 + +> +528.832 + +> +151.4 + +> +2 +5 +10 + +$$$$ +5319 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + 0.9489 1.9334 0.3836 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9326 2.7101 -0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2845 2.5583 1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0186 0.7894 -1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5412 1.1002 0.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7231 -2.6033 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0712 0.5854 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3395 0.1283 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6603 0.0102 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3591 0.6232 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5912 -0.0618 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8271 -1.5278 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2241 -0.9365 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5452 -1.0544 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6731 -0.0549 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6911 -0.7264 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8548 -0.7124 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8727 -1.3840 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9546 -1.3771 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9114 1.0471 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8777 0.5726 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4477 0.3581 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4352 -1.2969 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0073 -1.5079 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6157 0.4605 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8625 -0.7815 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6975 -0.7067 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9485 -1.9076 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8740 -1.8905 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1585 -3.0334 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9264 -2.9488 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 7 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 15 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 26 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 27 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 29 1 0 0 0 0 +M END +> +5319 + +> +0.6 + +> +1 +19 +26 +23 +25 +18 +16 +10 +7 +27 +24 +20 +6 +15 +22 +12 +21 +9 +28 +11 +17 +29 +3 +8 +2 +13 +4 +14 +5 + +> +31 +1 1.45 +10 0.72 +11 0.09 +12 0.1 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.65 +20 0.42 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.65 +30 0.4 +31 0.4 +4 -0.57 +5 -0.79 +6 -0.9 +7 -0.01 +8 -0.15 +9 -0.15 + +> +4 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 cation +1 6 donor +6 11 15 16 17 18 19 rings +6 7 8 9 12 13 14 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000014C700000001 + +> +46.3481 + +> +40.616 + +> +10465860 71 16588306120309701149 +10498660 4 7997962483718901526 +11543360 7 16153715335715454759 +11796584 16 18040429967082443259 +12363563 72 18411704257482824114 +12553582 1 17988932171084075268 +12596599 1 17775291598757121007 +12596602 18 16415471683794743843 +12633257 1 18060147560912028759 +12644460 14 17916868053107297664 +12707595 3 18408604781316778107 +12824470 246 18261393278587713056 +12892183 10 14620513389520133414 +13103583 49 17489598813574024586 +13533116 47 18270122456578839603 +13544592 145 18113614612600279291 +13544653 18 18343862195515974520 +13955234 65 18122634009109045081 +14251764 38 9798600743857774515 +14252887 29 18343013415568067512 +14341114 328 14764337262891602722 +14848160 33 18412545426738198415 +14866123 147 18050005489769180481 +14957384 54 9726765255721717142 +15188451 53 16702007700323406175 +15210252 30 7853575729362304550 +15422964 175 18129387007736813350 +16752209 62 16661465365053994821 +17349148 13 16988563550309225639 +1798214 55 9295283950044989234 +1813 80 18060428997170437924 +18186145 218 11963389643715227249 +18222031 100 17918277545182465670 +193927 3 18339368474297748902 +19784866 34 7925910374506899159 +19862831 5 14707205513441044405 +20388580 30 18335709346866126412 +20645477 70 18336821008977273807 +20671657 53 18335707147737447073 +20693207 138 17749382698285706581 +20832881 197 18411984633348717075 +20871999 31 17676771980831383716 +21713013 43 17603304829992968710 +21756936 100 12605960788309286866 +2215653 11 18187356650083818663 +23557571 272 17894896430729727316 +23559900 14 17894907473163972205 +31174 14 18341324608288568336 +3286 77 18411981377431164467 +3737641 26 17272589230719805422 +394222 165 16556215897994816480 +465052 167 18340214076260124695 +7970288 3 18341615867407176982 +960060 61 17603868944246550063 +9709674 26 17824544299764671339 +9841814 1 18060144266592783400 + +> +367.29 +9.99 +2.32 +1.5 +5.64 +0.78 +-0.05 +-8.03 +0.18 +-2.18 +-0.31 +-0.07 +0.15 +1.06 + +> +772.893 + +> +206.1 + +> +2 +5 +10 + +$$$$ +5315 + -OEChem-09031415243D + + 36 37 0 0 0 0 0 0 0999 V2000 + 3.1118 -0.8492 -0.6719 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1340 0.5234 1.9077 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5782 -2.2279 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3687 -0.0723 -1.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4391 1.1828 -0.7786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3679 1.4951 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7675 -0.4015 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7382 -0.7825 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6877 0.0073 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4652 1.1130 -0.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3898 -0.8296 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3427 -0.7986 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7917 -1.8608 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6120 0.2170 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5842 -1.8452 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7639 0.2325 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0666 -0.1653 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6553 0.1737 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0594 0.8924 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0518 0.5678 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4668 0.5744 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2971 1.3106 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7636 1.5431 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3792 -2.6822 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0586 1.0338 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0399 -2.6524 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2966 1.0766 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3360 -1.1477 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0743 -0.2420 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0965 -1.5681 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5391 -0.4458 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0539 0.9581 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7890 1.8714 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2818 1.5579 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2845 2.0267 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2780 1.2803 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 22 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 21 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 20 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 34 1 0 0 0 0 + 23 35 1 0 0 0 0 +M END +> +5315 + +> +0.8 + +> +1 +22 +25 +131 +76 +114 +135 +62 +157 +177 +174 +183 +185 +77 +35 +143 +4 +164 +24 +136 +103 +90 +57 +153 +14 +95 +97 +169 +33 +158 +142 +172 +151 +178 +117 +37 +98 +106 +159 +8 +146 +102 +167 +118 +126 +58 +34 +175 +176 +41 +108 +80 +115 +67 +144 +130 +73 +155 +163 +84 +107 +139 +165 +184 +132 +137 +152 +12 +154 +129 +50 +88 +28 +46 +168 +19 +69 +23 +70 +53 +149 +38 +179 +27 +186 +124 +26 +78 +173 +32 +96 +51 +104 +82 +112 +54 +13 +5 +113 +105 +116 +2 +127 +125 +21 +89 +148 +166 +94 +6 +145 +85 +119 +64 +170 +123 +61 +180 +18 +74 +161 +16 +111 +120 +39 +110 +182 +91 +138 +156 +59 +86 +140 +68 +36 +42 +99 +171 +162 +40 +147 +75 +65 +134 +87 +49 +29 +109 +101 +15 +81 +133 +48 +9 +92 +150 +79 +122 +7 +121 +181 +31 +3 +43 +160 +100 +60 +93 +20 +63 +47 +66 +72 +55 +10 +52 +83 +17 +141 +11 +45 +128 +71 +56 +30 +44 + +> +32 +1 1.45 +10 -0.57 +11 -0.01 +12 0.12 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.06 +18 0.57 +19 0.06 +2 -0.08 +20 0.52 +21 0.66 +22 -0.11 +23 0.08 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.65 +30 0.37 +31 0.42 +34 0.15 +35 0.15 +36 0.5 +4 -0.65 +5 -0.57 +6 -0.65 +7 -0.57 +8 -0.55 +9 -0.7 + +> +8 + +> +11 +1 10 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 donor +3 6 7 21 anion +5 2 10 20 22 23 rings +6 11 12 13 14 15 16 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000014C300000001 + +> +33.9294 + +> +55.904 + +> +10 15 17967253108946190241 +106641 1 17530684341920479785 +10666366 153 9799695875166794507 +11315181 36 17847063273718683097 +11524674 6 13551192195428593177 +11638347 137 16877939417263485480 +11724838 91 18040997375406882215 +125118 31 18341333284586801625 +12838862 33 18114169836355902253 +13533116 47 18130508522603768510 +13540713 4 17243279535703150943 +13668630 136 9223228546857003129 +13885169 127 11458412536607636303 +14123256 10 16917068862568449985 +14216079 64 8142090861744779633 +14251757 52 17060339604698188985 +14251764 18 17530965808507475351 +14461889 52 18261398870693739811 +15048467 5 18273495680093871842 +15183329 4 11815902266388271141 +15690457 1 13767927944759699361 +15706992 2 18271817855420308568 +16994733 274 17917715660993045857 +17980427 23 18115303522669415414 +18335252 114 16200148807400533072 +18335252 98 18059860597373386591 +20157964 124 18202284680477706630 +2026 5 8213604202471604064 +20554085 129 18343012298692318322 +20735858 18 17821728338531794539 +21130935 74 18261959540531288323 +21150785 3 14836405839266089793 +21521721 280 18131355193965144763 +21792934 111 17968372343237875949 +221357 26 15123513618905104832 +22149856 69 18189918443546639913 +22224240 67 18113898273525615107 +23035841 295 9799692602037698093 +23576562 1 14907314487183284193 +246663 6 8214144066494890457 +34797466 226 17275110504896120485 +4072396 5 17530966873443450702 +4093350 32 17489312953451081020 +4340502 62 18113616776974061978 +445580 37 13470418742984595691 +465052 167 10953739989371375888 +5104073 3 17823975633088440305 +5283156 175 13470696923589189788 +5758199 1 18412827980368762067 +59682541 35 18260268585814704689 +59682541 52 16702315533798969644 +6025842 7 16916792851507695086 +6438161 24 10519990340311056028 + +> +436.74 +22.97 +1.66 +1.19 +23.23 +0.54 +0.08 +-14.48 +5.97 +-0.97 +0 +-1.62 +-0.07 +0.93 + +> +891.874 + +> +250.7 + +> +2 +5 +10 + +$$$$ +5275 + -OEChem-09031415243D + + 39 40 0 0 0 0 0 0 0999 V2000 + 6.3181 2.6088 0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7815 1.4976 0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8571 2.2282 -1.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4740 -1.1802 0.4305 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.1750 -0.4853 0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8794 -2.9366 -0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6245 -0.5504 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3098 0.4199 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5009 1.1221 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6209 -2.3062 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8384 -1.0948 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1124 -0.4259 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5307 -2.8791 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7129 -2.2704 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9788 -0.7341 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4844 0.5320 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2189 2.0318 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2106 -0.0880 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7161 1.1781 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5793 0.8681 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0948 2.4643 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1967 -0.0008 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2878 -1.3072 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5833 1.1649 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6407 -0.1187 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1635 1.7244 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2191 0.3751 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6355 -3.8035 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5646 -2.7241 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7070 -1.4767 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8223 0.7851 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7076 -2.5287 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9027 -3.9262 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8790 -0.3337 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9392 1.9097 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7782 3.1958 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0861 2.8649 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1633 2.0072 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3959 3.3074 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 36 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 11 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 31 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 35 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 +M CHG 1 4 1 +M END +> +5275 + +> +0.8 + +> +1 +8 +24 +29 +10 +23 +25 +2 +21 +28 +20 +19 +15 +31 +26 +9 +11 +4 +14 +22 +27 +32 +7 +6 +17 +18 +16 +3 +30 +5 +12 +13 + +> +28 +1 -0.65 +10 0.46 +11 0.31 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.66 +18 -0.15 +19 -0.15 +2 -0.36 +20 0.08 +21 0.28 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.4 +33 0.4 +34 0.15 +35 0.15 +36 0.5 +4 0.1 +5 -0.26 +6 -0.9 +7 0.49 +9 0.06 + +> +6 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 5 acceptor +1 6 donor +3 1 3 17 anion +3 4 6 10 cation +6 12 15 16 18 19 20 rings +6 4 5 10 11 13 14 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000149B00000001 + +> +66.3756 + +> +45.729 + +> +105312 117 18200314445829445950 +10730089 43 18260546697351987213 +11796584 16 11887675030990327198 +12390115 104 18200041757818031826 +12403259 118 17968943122647678228 +12633257 1 15647336402679268076 +12788726 201 18050269668438817282 +12895836 83 18269552900570143088 +12895837 130 17975137849233572332 +13540713 5 18269813428970927614 +13583140 156 17242992597528084699 +14123256 34 8430323458764101952 +14251764 38 18122342380972136249 +14341114 328 16732989768639808404 +14774955 27 18411132515937030853 +15342168 16 18412821370007879167 +15475509 8 13326854423229660875 +15961568 22 18187085040024949701 +17834072 32 18339358681988539860 +17980427 23 17894632595425755687 +1813 80 16769868256003259782 +18785283 64 18337105653856886670 +204376 136 18342174483484732691 +20612939 158 18058731295082039226 +21033648 29 16951122860138263861 +21344244 78 14418141682048540887 +21756936 100 17970062460635550024 +22849339 104 15410311352796700429 +23559900 14 17605290479637680759 +270888 7 18410570721404126328 +2838139 119 18411129264647099556 +312425 54 16153704314771663616 +3472631 163 18341614884159742508 +474 4 18272084946868081859 +5104073 3 18114188480439572203 +5718773 13 9151164342875651473 +57724786 102 18337670802273731904 +59682541 52 16701750354224940620 +60123966 16 18197492913987193567 +6327066 14 18411412951437139140 +633830 44 18336539401020691831 +77188 2 17618785756698122390 +7808743 9 18339076115979093512 +9999458 23 18264770956734009222 + +> +399.62 +13.75 +3.31 +1.1 +1.21 +0.67 +-0.03 +-16.68 +-0.25 +3.26 +1.07 +-0.18 +-0.03 +0.51 + +> +837.618 + +> +225 + +> +2 +5 +10 + +$$$$ +5265 + -OEChem-09031415243D + + 55 58 0 1 0 0 0 0 0999 V2000 + -4.4950 3.5653 0.6610 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8151 -2.9047 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9523 -2.6792 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2378 0.5702 0.0669 N 0 0 3 0 0 0 0 0 0 0 0 0 + 0.0852 -2.2457 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9652 -0.8964 0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6125 -0.7753 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9268 -1.1839 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7239 -0.9098 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0134 -2.4046 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8241 -2.1492 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8349 -1.6891 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6893 0.4925 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8533 -3.3678 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6200 1.8000 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6369 -3.4552 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3636 3.0106 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2076 1.9213 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4431 -2.1841 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7428 4.2467 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5869 3.1573 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4147 -1.8257 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3544 4.3201 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7042 -0.3866 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6414 0.5008 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0230 0.0029 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9110 1.8476 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2924 1.3498 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2363 2.2721 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3287 -0.3672 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6812 -1.4004 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0815 -0.0356 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3448 -0.9484 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6124 -3.3175 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5016 -2.4743 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1193 -2.0671 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4190 -3.0537 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0657 1.0226 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2013 0.8280 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9021 -1.2704 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3234 -4.3166 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5384 -3.2511 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3442 -4.2896 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0237 -3.7303 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4479 3.0092 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5521 1.0580 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7535 -1.3540 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0342 -2.3310 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3400 5.1524 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4942 3.2150 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8709 5.2823 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4103 0.1942 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0643 -0.7028 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8714 2.5657 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5444 1.6810 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 29 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 22 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 46 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 49 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 53 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 54 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 55 1 0 0 0 0 +M END +> +5265 + +> +1 + +> +1 +6 +34 +79 +92 +53 +28 +70 +91 +15 +29 +37 +42 +43 +36 +65 +82 +27 +48 +60 +40 +52 +45 +97 +47 +16 +26 +75 +89 +51 +102 +33 +78 +63 +21 +83 +61 +38 +85 +103 +86 +30 +14 +64 +3 +90 +62 +49 +56 +24 +9 +76 +22 +35 +31 +104 +10 +66 +96 +5 +19 +73 +18 +23 +77 +80 +4 +68 +54 +72 +39 +13 +99 +69 +20 +25 +8 +98 +57 +74 +67 +94 +58 +2 +100 +59 +55 +44 +32 +95 +17 +46 +88 +50 +11 +101 +87 +7 +12 +41 +81 +93 +71 +84 + +> +36 +1 -0.19 +10 0.27 +11 0.27 +12 0.57 +13 0.67 +14 0.27 +15 0.1 +17 -0.15 +18 -0.15 +19 0.06 +2 -0.57 +20 -0.15 +21 -0.15 +22 0.42 +23 -0.15 +24 0.09 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 0.19 +3 -0.57 +4 -0.84 +40 0.37 +45 0.15 +46 0.15 +49 0.15 +5 -0.81 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +6 -0.73 +7 0.43 + +> +7.6 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 cation +1 6 donor +5 4 6 7 12 13 rings +6 15 17 18 20 21 23 rings +6 24 25 26 27 28 29 rings +6 5 7 8 9 10 11 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000149100000001 + +> +81.7562 + +> +45.677 + +> +10074138 170 15592409890997355826 +1100329 8 18409443692047245044 +11059048 146 17757285042995123764 +11273773 38 18338239237122559829 +11513181 2 18129949012950553902 +11578080 2 17559936879675675370 +12107698 1 18337668715416017843 +12422481 6 18197751415843123562 +12633257 1 18410855430369528149 +12978246 48 18411983602430309545 +13122387 1 18411139143161531661 +13583140 156 17967812726422052875 +14117953 113 17980198582731839077 +14251764 38 18338802315829346473 +14279260 333 17390224828745533874 +14466204 15 18336817672078257682 +14790565 3 17975698604522009044 +1601671 61 18412262822807438110 +16087824 20 18121499059801126660 +17921350 177 18044359544435906221 +19311894 1 18411413973497190575 +19930381 70 16465296358329309383 +20567600 299 18342457053857588560 +21796203 349 17976859456392392760 +21864079 5 18340204193313399791 +22113638 7 18339359660871863653 +3388396 114 17622992908912966805 +5081480 168 17342975600883615239 +5895379 119 18269827787124660720 +6371009 1 18341033212290708599 + +> +562.85 +10.06 +5.89 +1.22 +3.18 +3.39 +-0.09 +3.03 +-1.47 +-0.82 +0.75 +0.8 +-0.38 +-1.66 + +> +1209.45 + +> +309.3 + +> +2 +5 +10 + +$$$$ +5253 + -OEChem-09031415243D + + 38 38 0 1 0 0 0 0 0999 V2000 + 4.4594 0.7468 -0.3136 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4475 -2.0677 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8862 0.5878 -0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9134 0.7923 -1.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1350 -0.0697 -0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6338 -0.4196 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9515 -1.1872 -0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7145 0.1428 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8607 1.1992 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4713 -0.9830 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4325 -1.4168 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0528 -0.3679 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6791 1.8754 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3363 0.9484 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2369 -0.6114 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7971 -1.2297 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3119 -0.1806 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9775 2.2410 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1118 -1.6802 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2975 0.8274 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5653 0.5835 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4789 1.8670 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2739 -0.5216 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1027 -1.9019 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7541 -0.0407 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3923 2.7009 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8578 1.1818 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6852 2.3187 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4687 0.4790 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8962 1.8899 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7897 0.2933 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5059 -1.5826 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6433 0.2999 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4057 -2.1582 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9030 -0.4361 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4973 3.0748 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8994 2.3780 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2743 2.1739 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 34 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 +M END +> +5253 + +> +0.8 + +> +1 +81 +69 +41 +35 +12 +95 +19 +60 +93 +88 +61 +7 +92 +64 +73 +65 +34 +23 +66 +31 +75 +16 +89 +33 +72 +84 +94 +30 +51 +90 +85 +5 +22 +77 +97 +96 +38 +36 +44 +25 +20 +45 +42 +10 +82 +67 +74 +18 +24 +28 +56 +43 +62 +32 +87 +17 +37 +78 +6 +80 +47 +68 +55 +57 +59 +15 +53 +50 +70 +21 +26 +83 +40 +11 +2 +48 +76 +86 +71 +58 +9 +13 +54 +52 +27 +14 +39 +79 +49 +3 +63 +4 +46 +8 +29 +91 + +> +23 +1 1.33 +10 -0.14 +11 -0.15 +12 -0.15 +15 0.2 +16 -0.15 +17 -0.15 +18 0.11 +2 -0.68 +23 0.36 +24 0.15 +25 0.15 +3 -0.65 +32 0.15 +33 0.15 +34 0.4 +35 0.42 +4 -0.65 +5 -0.9 +6 -0.76 +7 0.42 +8 0.27 +9 0.27 + +> +6 + +> +9 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +1 6 donor +3 9 13 14 hydrophobe +6 10 11 12 15 16 17 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000148500000001 + +> +35.6404 + +> +45.69 + +> +100836 57 18410575076336946917 +106641 1 13407085816303786796 +10670039 82 18201159849548651201 +11089746 13 18412537730452092660 +11796584 16 10663826269270447405 +12596602 18 14634879655604040036 +12633257 1 16298938892227310708 +12670543 26 17346323661345776710 +13551218 46 8214148469058304865 +13675066 3 15647330806126066687 +14123255 352 18409165506988829965 +1420 369 9871749104874572293 +14251764 30 13182722785413516221 +14252887 29 14418129569898043258 +14911166 2 16917348155955039978 +15048467 5 18334855021994036076 +15188451 53 14129357225452190241 +15209294 21 17458341961459656099 +15342816 4 12463303496505829340 +17834072 32 18413107294354482341 +17959699 21 18413389843157647160 +18186145 218 17530955900350681090 +193927 3 11239720828640475429 +19784866 140 13901905601299272855 +200 152 12679460880913930635 +20281389 69 18187077338921383276 +20374829 77 9295282846860561409 +20645477 56 18259984868701580215 +20645477 70 17203048461240919367 +21150785 3 15913321420590807157 +21637258 2 11383834827353125732 +22079108 93 16805327703856726281 +221357 26 16702013154937081657 +23402539 116 18335414694639659758 +23402655 69 17561078060775313451 +23503953 91 15213310728802339803 +23557571 272 18336557125917939379 +23559900 14 18342177705158980870 +26918003 58 13334742306540708445 +2838139 119 18410567383934969181 +2916195 48 18333729113840221605 +29717793 49 12751233714535929473 +3060560 45 15841544172190438406 +33382 64 10303818695725243780 +3472631 163 18261395576184337133 +351380 3 10375866381584985941 +4047638 21 18187083923232757638 +465052 167 8358250475383228312 +474 4 17749394784102313132 +4990 188 16200146595033094839 +5104073 3 17967245429650186882 +56616090 163 18343023298198365383 +59682541 52 16844727500600458037 +633830 44 18188483705146771182 +76465 3 8718820977485910897 +8272917 22 18261107431762173690 + +> +346.71 +13.04 +1.9 +1.17 +6.84 +0.39 +-0.02 +8.82 +2.72 +0.22 +-0.15 +-0.33 +0.01 +-0.01 + +> +683.273 + +> +209.3 + +> +2 +5 +10 + +$$$$ +5202 + -OEChem-09031415243D + + 25 26 0 0 0 0 0 0 0999 V2000 + 2.7352 2.4620 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1121 -2.3478 -0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2402 1.5678 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1857 -0.6040 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1487 -0.1361 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3744 0.2167 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9428 -1.2499 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1761 -1.9673 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0873 0.7369 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7591 1.1320 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3223 -1.1586 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1379 1.2386 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9057 0.1096 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0828 -0.3736 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0842 1.0654 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9688 -2.7018 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4109 -3.2968 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4225 -0.1074 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3888 1.3212 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1635 2.0149 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9207 -2.0371 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9762 0.2086 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6455 1.9395 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9363 2.3734 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0601 3.1324 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 7 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 20 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 22 1 0 0 0 0 +M END +> +5202 + +> +0.6 + +> +1 +3 +4 +5 +2 + +> +20 +1 -0.53 +10 -0.15 +11 -0.15 +12 0.08 +13 -0.15 +16 0.15 +17 0.27 +2 0.03 +20 0.15 +21 0.15 +22 0.15 +23 0.36 +24 0.36 +25 0.45 +3 -0.99 +4 -0.18 +6 0.18 +7 -0.15 +8 -0.3 +9 0.27 + +> +2 + +> +7 +1 1 donor +1 2 cation +1 2 donor +1 3 cation +1 3 donor +5 2 4 5 7 8 rings +6 5 7 10 11 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +0000145200000001 + +> +14.5078 + +> +35.614 + +> +1 1 18337389344640596151 +10149128 76 18410854395103041869 +10608611 8 18337674216931072105 +11206711 2 17910678996469409574 +11471102 20 18266457616276210541 +12654215 9 18263362482190244980 +13380535 76 18412541041624068378 +13380536 305 18338798918362509134 +13897977 150 18410293601381374237 +13922767 16 18410569544361060504 +14325111 11 18410575115012758097 +14648413 74 18337678606566892858 +14897335 6 18341044215627369776 +14911166 2 18340778035409184038 +15279308 100 18409455807833261748 +16945 1 18341343188506806586 +18186145 218 18272662224721294849 +20606313 2 18266739086794319639 +21501502 16 18338510971039135358 +21524375 3 18334571339467529659 +21639500 275 18338505340568950205 +2334 1 18196377133018128778 +23402655 69 18270674256596765325 +23559900 14 18200052719861500948 +25 1 18337110055918036775 +2748010 2 18268723864275600326 +3060560 45 18270113488138525543 +528886 8 18411979143905901802 +63268167 104 18342463607813638699 + +> +251.7 +5.24 +2.31 +0.7 +3.65 +0.13 +0 +-3.34 +-0.75 +-0.55 +-0.03 +0.17 +-0.02 +0.41 + +> +542.645 + +> +140.4 + +> +2 +5 +10 + +$$$$ +5094 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + -2.5099 -0.3966 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2194 -0.9432 -0.0027 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.7121 1.1970 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1304 1.2386 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9968 0.5911 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0125 -1.3872 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3588 -0.0170 -0.0009 N 0 3 0 0 0 0 0 0 0 0 0 0 + -4.6764 -0.9950 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1741 -0.0942 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9974 -0.3395 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4937 0.6125 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1587 2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3499 -1.5526 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7960 0.0586 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5964 1.2262 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5948 1.2275 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1867 2.5247 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6926 2.3260 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6900 2.3241 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7892 -2.5402 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3505 -1.9558 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6797 -0.8453 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 14 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 9 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 20 1 0 0 0 0 +M CHG 2 2 -1 7 1 +M END +> +5094 + +> +0.6 + +> +2 +11 +12 +8 +1 +13 +9 +3 +10 +6 +7 +5 +4 + +> +17 +1 -0.43 +10 -0.07 +11 0.46 +12 0.26 +13 0.08 +14 0.78 +2 -0.52 +20 0.15 +21 0.37 +22 0.37 +3 -0.52 +4 -0.57 +5 0.05 +6 -0.57 +7 0.96 +8 -0.8 +9 0.01 + +> +4 + +> +7 +1 2 acceptor +1 2 anion +1 3 acceptor +1 4 acceptor +1 8 donor +3 5 6 9 cation +5 5 6 9 10 13 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000013E600000002 + +> +25.7974 + +> +35.6 + +> +10219947 1 18410858754610729440 +11062470 55 17894351059960721507 +11401426 45 18342170059773458112 +11471102 20 18410570690964438668 +11806522 49 18410574015543360855 +12032990 46 18339646646486677070 +13380535 76 18409168826545453883 +13690532 89 18411138030511631914 +13922767 16 18413105073840735104 +14251717 144 18410573998073302391 +14252887 29 17988651765528159022 +14325111 11 18410575097590217793 +14993402 34 18412832395341817676 +15196674 1 18410575084763572037 +200 152 18201431502762512359 +20606313 2 18410856572767602948 +20645477 70 18269551637876359199 +221490 88 18192437578692968811 +23402539 116 18272925003763388526 +23402655 69 18341326717686917813 +4990 188 18131642166278156134 +5104073 3 18410575080684682169 + +> +244.71 +8.04 +1.6 +0.56 +4.99 +0.33 +0 +-0.29 +0.01 +-0.53 +0 +0.01 +0 +0 + +> +506.779 + +> +140.5 + +> +2 +5 +10 + +$$$$ +5092 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + -2.2269 0.1355 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2637 -2.5420 0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0293 0.6346 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1023 1.8435 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3894 1.2758 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6638 1.1274 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6634 2.5131 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7837 1.5211 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1350 2.3855 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6667 0.0697 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7049 1.5673 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 -0.4560 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3483 -0.6250 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0575 -0.5658 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1512 0.0787 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8365 0.7037 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3299 -1.9689 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0827 -1.9056 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1145 -2.6091 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8882 -3.1835 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5292 1.4270 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6520 1.8238 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8107 0.1135 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0269 2.5782 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5201 3.4183 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5833 2.0561 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2297 0.6290 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2317 1.8930 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6136 3.3667 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8947 -0.0631 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3178 2.1829 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1899 1.8266 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3252 -1.3321 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6170 -0.6804 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1497 1.1186 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5039 2.7753 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2450 -2.5453 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1073 -3.6569 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1264 -2.4552 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8190 -3.6401 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2414 -3.9695 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 11 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 35 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M END +> +5092 + +> +0.8 + +> +1 +80 +85 +77 +30 +84 +22 +91 +68 +61 +35 +75 +82 +23 +86 +87 +45 +60 +34 +42 +70 +71 +58 +26 +72 +49 +27 +55 +88 +56 +59 +14 +51 +78 +19 +79 +57 +54 +63 +89 +83 +73 +90 +64 +25 +65 +52 +33 +48 +20 +46 +8 +38 +40 +69 +41 +31 +47 +24 +67 +29 +18 +53 +7 +36 +12 +5 +81 +13 +17 +16 +10 +6 +32 +11 +66 +43 +39 +28 +76 +21 +50 +15 +62 +37 +74 +44 +9 +3 +4 +2 + +> +20 +1 -0.36 +10 0.14 +11 0.3 +12 0.06 +13 -0.14 +14 0.08 +15 -0.15 +16 0.57 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.36 +20 0.28 +3 -0.57 +35 0.15 +36 0.37 +37 0.15 +38 0.15 +4 -0.73 +5 0.28 + +> +5.8 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 donor +5 4 10 11 12 16 rings +5 5 6 7 8 9 rings +6 13 14 15 17 18 19 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000013E400000001 + +> +68.2768 + +> +35.527 + +> +10042902 136 12396886409681807904 +10411042 1 17761775469699691243 +10493431 412 18410296887031531065 +10670039 82 17903087956066920420 +11370993 70 18336546010611168601 +12107183 9 18263070030195212506 +12390115 104 18269010798329681120 +12403259 118 17604159155192171517 +12403259 415 18118412752305295749 +12403260 363 18266170832962651622 +12633257 1 18334849520521010788 +12788726 201 18048331229385423726 +13140716 1 18337394953931428448 +13583140 156 16805595958750350965 +14123255 52 18337673014298018181 +14142880 1 18334286604542096095 +14178342 30 18187373159194520038 +14787075 74 18272367573328459873 +15209294 21 18408041818789743218 +16087824 20 18411980287855111495 +1741750 31 18342742896667910707 +18186145 218 18127703625417214237 +18915476 22 16988021413356371174 +204376 136 18410578344870395225 +20510252 161 18268996564576174674 +20645477 56 18411144623217742628 +21033648 29 18336814295738694616 +21236236 1 18340767138686828631 +212916 134 18341313532095017464 +21524375 3 18341333310050130415 +22182937 141 18342463663743289017 +23227448 37 18412545426917546693 +23402539 116 18197773516917387311 +23419403 2 17058923571229054635 +23557571 272 18059021695111379142 +23558518 356 17971760123141080848 +23559900 14 18202006487262107662 +25147074 1 18264188292764537706 +283562 15 18265046023714388131 +335352 9 18337954477133781782 +350125 39 18267027330666115921 +3545911 37 18342744000928179876 +4214541 1 18411136970013314944 +474 4 18339923710241856841 +474229 33 18410014330287278427 +5104073 3 18408325458235150370 +53917941 68 18338220614391602519 +56633871 153 17829585298759879226 +58807428 26 18187079534156178106 +59755656 215 18268717113283155350 +59755656 520 18409163286021467358 +6327066 14 18335697213336030853 +6333272 397 18337676308685653345 +633830 44 17700140898474709605 +7226269 152 18202278083692991488 +7808743 9 18409729577802602384 +7970288 3 8934703496809751496 +9862522 239 18187358788333823893 + +> +389 +10.08 +3.4 +0.84 +7.58 +2.05 +-0.07 +-7.59 +-1.19 +-3.21 +0.33 +-0.49 +-0.09 +-0.14 + +> +826.922 + +> +219.7 + +> +2 +5 +10 + +$$$$ +5073 + -OEChem-09031415243D + + 57 61 0 0 0 0 0 0 0999 V2000 + 9.1912 -1.7833 0.1494 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9523 1.6240 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4414 -1.6400 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0457 1.0186 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5809 -0.9340 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5766 1.7000 -0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9808 1.3684 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7915 0.2812 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8840 0.2594 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2360 1.2730 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4228 0.0153 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7618 0.9922 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4587 0.8058 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2410 0.5438 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2894 0.8902 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7445 0.6692 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3374 -0.3053 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1085 -2.2907 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4615 -2.5340 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3969 0.1440 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4041 -1.4136 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8599 -0.1049 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2236 -0.7450 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6495 1.6171 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4036 0.4267 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5750 -1.5810 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2881 3.0703 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7228 -0.0170 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8926 -2.0600 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9450 -1.2906 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7374 -0.7190 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2161 -0.5248 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9613 1.2098 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3399 2.3036 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8171 1.2110 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1104 0.0665 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3063 -1.0019 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6687 0.0242 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4057 1.7618 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7950 1.5760 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6082 -0.1661 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1400 1.8622 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0087 0.1567 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3801 -3.0122 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1716 -2.4610 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3577 -2.5743 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8607 -3.5008 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4029 -1.5978 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5024 -1.3656 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9568 -0.0793 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4543 0.7301 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7692 -2.1901 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2127 3.2609 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6913 3.4531 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7206 3.6571 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5313 0.5857 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0992 -3.0462 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 30 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 20 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 2 0 0 0 0 + 17 25 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 24 27 1 0 0 0 0 + 25 28 1 0 0 0 0 + 26 29 2 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 56 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 57 1 0 0 0 0 +M END +> +5073 + +> +0.8 + +> +1 +105 +99 +63 +7 +118 +108 +9 +50 +42 +109 +93 +20 +64 +32 +103 +16 +31 +77 +97 +115 +119 +2 +81 +35 +95 +117 +53 +10 +90 +65 +47 +37 +52 +59 +33 +39 +56 +107 +57 +121 +70 +88 +110 +34 +98 +84 +5 +83 +101 +26 +92 +79 +116 +3 +112 +91 +60 +4 +36 +38 +55 +69 +68 +89 +102 +13 +22 +106 +71 +80 +28 +120 +85 +104 +86 +21 +82 +67 +51 +23 +27 +17 +24 +44 +111 +49 +45 +30 +100 +74 +113 +61 +12 +62 +94 +72 +58 +25 +48 +75 +18 +19 +66 +46 +87 +114 +8 +29 +15 +43 +41 +6 +11 +14 +73 +54 +40 +78 +96 +76 + +> +28 +1 -0.19 +11 0.27 +12 0.27 +13 0.27 +14 0.11 +15 0.14 +16 -0.12 +18 0.3 +2 -0.02 +20 0.45 +22 0.06 +23 0.62 +24 0.03 +25 0.14 +26 -0.15 +27 0.14 +28 -0.15 +29 -0.15 +3 -0.57 +30 0.19 +4 -0.81 +5 -0.42 +52 0.15 +56 0.15 +57 0.15 +6 -0.41 +7 -0.62 +8 0.18 + +> +6 + +> +8 +1 3 acceptor +1 4 cation +1 6 acceptor +5 2 6 14 17 25 rings +6 17 25 26 28 29 30 rings +6 4 8 9 10 11 12 rings +6 5 18 19 20 21 22 rings +6 5 7 16 20 23 24 rings + +> +30 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000013D100000001 + +> +51.9551 + +> +40.725 + +> +10 15 17632856455689312180 +100830 39 18410854318195038021 +10299344 5 18409168818013054243 +10595046 47 18334859424251573156 +11135926 11 16988557966324480549 +11315181 36 18334860524485783501 +11386260 185 16298394591153433966 +11524674 6 16630526263247322359 +11646440 116 16056881329804297312 +117089 54 17826520161026513931 +11719270 70 17917993850283085334 +11991303 11 14634880768089591808 +12082328 90 18411698768583445213 +12166972 35 18335142007430449836 +12236239 1 18260267442963292757 +125118 31 9727636111590327690 +12539765 74 9583518746335734152 +12592606 108 18409167680574928930 +12741549 16 16845574232619254729 +13673619 4 18059574728544821201 +13782708 43 17988354970771998311 +13885169 127 18411418380032993656 +14118638 360 14924212799242492205 +14178184 131 18058166305705721687 +14251764 18 18410856568261632718 +15131766 46 9006182740085390794 +15183329 4 17530681000894781754 +15198563 99 15358253776362503190 +15352257 5 18412545422691365315 +1577012 14 16153697683853841045 +1818759 1 18202287987924349670 +18608769 82 18342739650411405607 +19301679 30 17845378739836626854 +19841028 212 18266457591361891418 +2026 5 18261952934697831850 +21130935 74 18339921511994016114 +21150785 3 17312821589239393010 +21315759 40 18335708238490523597 +21315763 28 18408605863796658596 +21781051 124 17988652904327573694 +21792938 703 17313677061163385067 +21792961 116 17917429787426660053 +22956985 138 17342113511692420806 +23516275 137 18268449948479281002 +23522609 53 18195276431637971897 +23559900 14 18267859661712459313 +23569917 315 18200603501825367806 +23569943 247 17242722092498963138 +23576562 1 13407658700110914207 +249057 25 18261126161418531381 +3004659 81 18408319974321145832 +3178227 256 17132114658686468818 +3383291 50 16702303473103852743 +4073 2 17895481435740575146 +4098825 35 18334294236435294961 +4107672 100 18187921738952396733 +4339292 15 17917419957216814711 +439807 62 18411982481111321483 +44389302 135 18342171112959461074 +45377200 153 17386575790329187923 +4625314 4 18334012809373397685 +5283156 175 18334296474492901997 +5937810 71 12613021766036468167 +67123 10 18409449202875284292 +9831232 110 18267307535008130654 +99344 41 18338234865077831050 +999808 66 18114752624589496107 + +> +578.45 +29.28 +2.4 +0.94 +10.03 +0.2 +-0.13 +16.32 +-0.03 +-2.4 +-0.16 +0.46 +-0.16 +-1.06 + +> +1255.888 + +> +317 + +> +2 +5 +10 + +$$$$ +5037 + -OEChem-09031415243D + + 37 38 0 1 0 0 0 0 0999 V2000 + -0.2393 2.0791 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0642 -1.3742 -0.0565 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6735 -0.1148 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7554 0.8227 0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6044 0.1443 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2834 -1.1580 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0668 0.2888 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3232 0.8616 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0712 0.0880 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2213 -2.2987 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4785 -2.4259 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3137 0.3885 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1228 1.0530 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6405 1.3081 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8911 -0.9300 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0160 1.5081 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2665 -0.7299 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8289 0.4893 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1717 -0.7526 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6687 1.8352 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8279 -2.4812 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8660 -2.1290 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6735 -3.2214 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3970 -3.4050 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5088 -2.3164 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1592 -2.4265 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3119 0.0175 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2388 1.4247 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5844 -0.2033 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9396 0.9701 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1246 0.6605 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1181 2.1190 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0473 2.1151 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4888 -1.8811 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4553 2.4548 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8991 -1.5203 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8998 0.6450 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 19 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 +M END +> +5037 + +> +0.6 + +> +1 +13 +8 +12 +7 +16 +17 +6 +10 +9 +4 +2 +18 +5 +11 +15 +14 +3 + +> +22 +1 -0.57 +10 0.14 +11 0.37 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +2 -0.49 +20 0.4 +3 -0.16 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.87 +5 0.11 +6 -0.04 +7 0.37 +8 0.62 +9 0.12 + +> +3 + +> +6 +1 1 acceptor +1 4 cation +1 4 donor +3 7 12 13 hydrophobe +5 2 3 5 6 8 rings +6 9 14 15 16 17 18 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000013AD00000001 + +> +64.4905 + +> +30.446 + +> +10062212 137 18340199790987713055 +10967382 1 18410293579990927282 +11132069 177 18410855468818349266 +11471102 20 18335416864051668788 +12119455 92 18410288107843902694 +12236239 1 17917709064060363237 +12251169 10 18334576828446088674 +12403814 3 17822007623254603965 +12592029 89 18261675874398173906 +13140716 1 18338519749809733945 +13380535 76 18412265017103476047 +13583140 156 16950277408447132009 +13675066 3 17313106353918381401 +13760787 19 18187651348979756370 +13760787 5 18409445873626822429 +15196674 1 18337111275910281874 +16945 1 18337400322492563046 +17349148 13 18341890770898184343 +200 152 17561079219873164479 +204376 136 18410015429356015467 +20645477 70 18408604725799104078 +21033648 29 17749373872070553789 +21267235 1 18334583400067915418 +21524375 3 18413106143266421234 +22182313 1 18127999514320722439 +23184049 59 18334018280465114429 +23402539 116 18272645732210577477 +23463225 33 18407761452004259182 +23559900 14 18413109472694068746 +2748010 2 18269014079352879863 +335352 9 18410013213400745902 +34797466 226 15626220260277234961 +34934 24 18334571391197047880 +350125 39 18193283116430690795 +3545911 37 18407762547300040976 +4072396 5 18337097973906040394 +42630746 31 18272374118447104047 +474 4 18341616975618489123 +5104073 3 18262514918235203840 +537710 114 18411703192362934064 +58051976 100 18334296521674115404 +633830 44 18202009798006484469 +69090 78 18411132541448378150 +9709674 26 18341618070693082118 + +> +349.62 +9.68 +2.09 +0.89 +1.28 +0.89 +-0.15 +-3.47 +0.91 +0.08 +-0.19 +0.59 +0.06 +-0.33 + +> +731.597 + +> +200.4 + +> +2 +5 +10 + +$$$$ +5035 + -OEChem-09031415243D + + 61 65 0 0 0 0 0 0 0999 V2000 + 4.0189 0.3111 -1.9135 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2873 -1.0574 1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7782 0.4367 2.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6953 -4.5966 -1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1669 6.0780 -0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2556 -0.3140 -0.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3206 -1.5546 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6008 0.1670 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1103 -1.3484 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4324 0.4298 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5081 -0.8099 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4581 -0.5152 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0281 -0.8889 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9446 -0.7894 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9652 -0.1693 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6021 -1.3872 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0966 0.8282 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2367 -1.2652 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7801 -0.2489 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2055 0.0328 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2550 -0.9880 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2858 -0.3234 2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1121 -0.7169 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0811 -0.0522 2.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5979 2.1856 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6887 -2.6278 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9470 -2.3384 -1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3924 -3.6943 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0146 -3.5488 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3680 3.2066 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3490 2.4667 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8866 4.5158 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8677 3.7760 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6365 4.8005 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7712 -2.3677 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3313 -1.8877 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5271 1.1062 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1217 -0.5565 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1844 -2.2965 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5741 -0.6463 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9883 1.2571 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4433 0.7435 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1029 -1.5823 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0176 -0.5716 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4322 0.4078 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8940 -1.2831 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9680 -1.8436 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6106 -0.0893 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7301 -1.3781 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8267 -0.1689 3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6141 -0.8941 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5758 0.3116 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2081 -2.7615 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4325 -2.2221 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4474 -4.6392 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3437 3.0011 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7376 1.6810 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4898 5.3096 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1076 3.9845 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0644 -4.3235 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2891 6.0919 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 29 1 0 0 0 0 + 4 60 1 0 0 0 0 + 5 34 1 0 0 0 0 + 5 61 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 37 1 0 0 0 0 + 8 38 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 39 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 41 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 11 44 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 45 1 0 0 0 0 + 12 46 1 0 0 0 0 + 13 47 1 0 0 0 0 + 13 48 1 0 0 0 0 + 14 21 2 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 26 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 30 2 0 0 0 0 + 25 31 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 53 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 54 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 55 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 56 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 57 1 0 0 0 0 + 32 34 2 0 0 0 0 + 32 58 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 59 1 0 0 0 0 +M END +> +5035 + +> +1 + +> +1 +35 +37 +34 +38 +66 +69 +23 +82 +27 +56 +77 +50 +67 +39 +47 +20 +70 +68 +28 +9 +25 +88 +55 +61 +41 +44 +48 +54 +29 +75 +31 +10 +76 +18 +15 +49 +30 +73 +79 +3 +19 +22 +72 +33 +17 +42 +89 +4 +74 +36 +85 +21 +60 +12 +81 +43 +86 +40 +14 +24 +51 +5 +84 +13 +80 +32 +58 +52 +45 +63 +8 +2 +78 +57 +87 +59 +83 +16 +7 +62 +46 +65 +71 +6 +64 +11 +53 +26 + +> +43 +1 -0.08 +12 0.27 +13 0.28 +14 0.08 +15 -0.09 +17 -0.01 +18 0.04 +19 0.09 +2 -0.36 +20 0.57 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.05 +26 -0.15 +27 -0.15 +28 -0.15 +29 0.08 +3 -0.57 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +34 0.08 +4 -0.53 +49 0.15 +5 -0.53 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 -0.81 +60 0.45 +61 0.45 +7 0.27 +8 0.27 + +> +8.2 + +> +10 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 donor +1 6 cation +5 1 15 16 17 18 rings +6 14 19 21 22 23 24 rings +6 16 18 26 27 28 29 rings +6 25 30 31 32 33 34 rings +6 6 7 8 9 10 11 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +12 + +> +000013AB00000001 + +> +93.9643 + +> +50.808 + +> +10985338 8 16448435214384357852 +11115154 58 18263653878504869480 +11135609 149 18340193116592464420 +11386260 185 18408036325785340325 +11720765 8 18410015433593278720 +11966995 178 17895185611800367661 +12166972 35 18130510751470028067 +12788726 201 17537460435294540586 +131258 38 17418081127354258238 +13782708 43 16773506764356560023 +14068700 675 17916593024881682330 +14068700 686 17468773230515807211 +14537116 161 17894906309612827215 +15001296 14 18189322645741471517 +15082195 135 18411418453537892553 +15530120 55 18055625364724561751 +15684393 108 18056749061514343111 +16988056 13 18261964032534297220 +19311894 1 18048877386286334117 +20775438 99 18265605666589977115 +21033648 29 16733543952976467945 +21304303 282 17050199079844371596 +21362857 166 18128798920100035823 +21895439 516 18338512054516334215 +21968339 14 18269275840366606216 +21987440 362 16738350046423321796 +22899556 56 17615081592655926328 +23559900 14 18336275616650283723 +376196 1 17610907072747606344 +3918712 181 15864060001928002407 +4066623 53 17967811601082397732 +44317340 157 18264496247152767635 +508180 173 17968664822016381337 +513532 50 18041558151837611984 +5223283 242 18334867082510233619 +58902169 19 18271818865702922345 +59025328 239 18269289992916024234 +59682541 52 18409169917836152527 +6677587 24 17977358832007621085 +6697151 62 18335422339697557082 +9658208 31 16660649600319375299 + +> +675.1 +18.9 +5.87 +2.51 +57.02 +7.89 +-1.09 +-13.44 +13.8 +-13.28 +2.95 +1.03 +-1.01 +0.93 + +> +1471.349 + +> +369.9 + +> +2 +5 +10 + +$$$$ +5011 + -OEChem-09031415243D + + 31 33 0 0 0 0 0 0 0999 V2000 + -1.8658 0.0964 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6423 -0.5175 0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3422 -0.7357 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3668 -1.2249 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6945 0.8235 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8396 -1.1399 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1560 0.8343 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4836 0.3139 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0512 1.6000 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6705 -0.5179 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2089 0.7616 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3180 1.8213 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5561 -1.5702 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6008 0.9529 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9400 -1.3803 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4633 -0.1173 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2397 -1.9337 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8000 -1.6076 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3655 1.8619 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6040 0.3423 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9461 -0.5748 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2196 -2.1494 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7699 1.2841 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2730 1.4592 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6149 -0.4709 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7342 2.4219 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6868 2.8246 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1713 -2.5694 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0209 1.9376 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6057 -2.2211 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5381 0.0344 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 8 2 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 27 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 +M END +> +5011 + +> +0.6 + +> +1 +4 +3 +2 + +> +22 +1 -0.84 +10 0.31 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +2 -0.9 +25 0.36 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.62 +30 0.15 +31 0.15 +4 0.37 +5 0.37 +6 0.27 +7 0.27 +8 0.41 +9 -0.15 + +> +2.2 + +> +6 +1 2 cation +1 2 donor +3 1 3 8 cation +6 1 2 4 5 6 7 rings +6 10 11 13 14 15 16 rings +6 3 8 9 10 11 12 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000139300000001 + +> +50.8711 + +> +30.477 + +> +10062212 137 18272649065268625551 +10616163 171 18272089460784154399 +11132069 177 18412538791277223368 +11471102 20 18261110790109509684 +11578080 2 18128227095947816489 +11806522 49 18410290349816753102 +12032990 46 18335140843619977596 +12107183 9 17693946189280162771 +12236239 1 18343866623885544113 +12251169 10 18343303651914025769 +12670546 56 18059569213379259009 +13167823 11 18342457053867787007 +13583140 156 15338824344409554230 +13675066 3 18333454244111905113 +13760787 5 18040720268533023164 +13862211 1 18334008368445733290 +14144814 61 18411983563627527427 +14251717 144 18335417989122155678 +14252887 29 18272378538100339750 +14289901 80 15841551877092741708 +14576447 43 18268422602215914679 +15196674 1 18410292505879773188 +15375462 189 18334854991786872922 +15442244 35 18411702045537873353 +15536298 74 18342457066921377016 +16945 1 18187649128487036596 +17357779 13 17604132792635131085 +17834072 33 18342175595907278860 +1813 80 17968671418900810806 +18186145 218 17240199941172377979 +18522853 276 18342738524470357217 +19422 9 18413672413224112230 +200 152 18343014515258939175 +20279233 1 16660363688129503819 +20281475 54 18409163328976265358 +20645477 70 18333730204287440462 +20871998 22 18268997483989235422 +21267235 1 18411146830736259982 +21501925 9 18410568492225896256 +221490 88 18117283772579802291 +22485316 2 18410853252525625093 +2255824 54 18335143149996518060 +22646028 1 18343017804887448151 +22646028 28 18411980269319240991 +23402539 116 18341325626248142902 +23402655 69 18408884014326043029 +23463225 33 18411420604836251798 +23557571 272 15697735730663337601 +23559900 14 17989199365315872512 +26918003 58 17749109984799621760 +2748010 2 18118955898391154220 +2871803 45 18186515475947953310 +42 15 18411703175145719345 +4214541 1 18412545388452731825 +474 4 18117559754567946700 +5104073 3 18412545418211321363 +573450 72 18131631171272550443 +602551 16 16056588923761369750 +7364860 26 18269271429888509880 +77779 3 18413109463376205411 +83771 10 18334573516878740276 +84936 182 17984142844415794672 +9709674 26 18413395340668637991 +9981440 41 17330266680959857729 + +> +314.33 +9.01 +1.71 +0.77 +3.05 +0.11 +-0.01 +-1.97 +-0.5 +-0.49 +0.12 +0.35 +0 +-0.85 + +> +681.97 + +> +166.5 + +> +2 +5 +10 + +$$$$ +4994 + -OEChem-09031415243D + + 25 25 0 0 0 0 0 0 0999 V2000 + 1.3246 2.0543 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5866 -2.3419 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6415 1.5670 -0.9541 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4503 -0.1784 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8437 -0.7819 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1754 -0.0573 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4379 1.2380 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5926 -1.1345 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1259 -0.9511 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2255 0.4529 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6751 -0.5777 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6363 0.7107 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9286 -1.7605 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6218 -0.1465 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8961 0.6228 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2913 -1.0309 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4292 -1.6429 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0975 -0.0003 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1309 -1.3660 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4068 1.4380 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0004 -0.2389 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3705 0.5643 3.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6975 2.5173 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4715 -1.2328 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4087 1.1505 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 8 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 24 1 0 0 0 0 + 12 25 1 0 0 0 0 +M END +> +4994 + +> +0.6 + +> +1 +4 +3 +2 + +> +11 +1 -0.57 +11 -0.14 +12 -0.04 +2 -0.57 +23 0.37 +24 0.15 +25 0.15 +3 -0.54 +4 0.12 +7 0.57 +8 0.49 + +> +2.4 + +> +6 +1 1 acceptor +1 10 hydrophobe +1 2 acceptor +1 3 donor +1 9 hydrophobe +6 3 4 7 8 11 12 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000138200000001 + +> +26.5066 + +> +30.446 + +> +10702982 57 15739736224208441821 +12423570 1 8097173818900830097 +13024252 1 10086777187993717854 +137420 1 14720993019870389174 +15557651 10 12108351361371501134 +16945 1 12325657684027891470 +21922407 69 15214410128702840029 +5084963 1 17183343361750389024 + +> +230.23 +2.18 +1.86 +1.81 +0.92 +0.05 +0.12 +-0.57 +-0.44 +-0.22 +0.29 +-0.51 +0.45 +-0.38 + +> +472.807 + +> +131.7 + +> +2 +5 +10 + +$$$$ +4992 + -OEChem-09031415243D + + 44 45 0 1 0 0 0 0 0999 V2000 + -5.2816 0.1614 -0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8870 0.0999 0.6152 N 0 0 3 0 0 0 0 0 0 0 0 0 + 3.4993 2.6841 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3372 -2.2089 0.9936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4489 1.3519 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9319 1.4370 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1799 0.1714 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5415 0.1688 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3675 -1.1283 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1851 -1.0385 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1329 1.3740 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3236 2.7688 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9158 2.7827 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8661 -1.2000 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4463 -1.0406 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3939 1.3718 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0507 0.1645 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3487 -2.4183 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8150 -3.3761 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3263 -3.5320 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8554 1.4063 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2289 1.4327 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9354 2.2069 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0346 1.4090 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4956 0.5803 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0700 1.0759 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1109 -0.6472 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7252 -1.9831 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6308 2.3200 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6501 1.8597 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9065 3.6051 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2894 2.9953 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5112 1.9803 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0481 2.7415 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3280 3.7437 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8801 -0.3585 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9531 -1.9843 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8092 2.3412 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7374 -2.5015 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7744 -4.2139 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6959 -4.4919 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0336 2.0295 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8332 1.2049 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2599 1.9312 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 +M END +> +4992 + +> +0.8 + +> +1 +72 +158 +155 +84 +154 +167 +131 +106 +58 +115 +111 +77 +138 +174 +99 +33 +165 +107 +182 +151 +20 +128 +173 +166 +116 +176 +123 +142 +27 +70 +102 +105 +43 +127 +163 +71 +82 +184 +139 +150 +180 +121 +57 +86 +110 +134 +133 +66 +95 +47 +147 +83 +109 +69 +125 +48 +39 +28 +62 +68 +137 +186 +149 +50 +143 +103 +76 +187 +114 +146 +26 +181 +14 +98 +129 +170 +10 +25 +60 +120 +51 +40 +164 +159 +177 +124 +135 +74 +172 +183 +93 +36 +130 +140 +118 +160 +101 +144 +112 +65 +55 +119 +156 +126 +67 +152 +92 +37 +31 +5 +81 +122 +78 +30 +113 +108 +46 +56 +136 +73 +179 +161 +8 +45 +97 +61 +59 +21 +100 +175 +34 +153 +178 +80 +87 +148 +23 +169 +96 +11 +42 +145 +75 +88 +7 +49 +94 +63 +157 +53 +117 +104 +52 +171 +90 +19 +12 +132 +16 +18 +24 +17 +89 +168 +44 +35 +4 +162 +91 +29 +22 +6 +32 +79 +2 +64 +9 +15 +85 +141 +38 +54 +13 +3 +41 +185 + +> +29 +1 -0.36 +10 -0.15 +11 -0.15 +12 0.27 +13 0.27 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 -0.15 +19 0.16 +2 -0.84 +20 -0.15 +21 0.28 +28 0.15 +29 0.15 +3 -0.81 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.62 +40 0.15 +41 0.15 +5 0.37 +6 0.27 +7 0.51 +8 -0.14 +9 0.41 + +> +7 + +> +6 +1 1 acceptor +1 2 cation +1 3 cation +1 4 acceptor +6 4 9 14 18 19 20 rings +6 8 10 11 15 16 17 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000138000000001 + +> +78.5311 + +> +30.447 + +> +105312 117 18046919444182413452 +10764073 3 16229941062939818304 +10871710 139 15812018260369012828 +12553582 1 17835821710751708258 +12730499 353 18409738386890815723 +12788726 201 16966342089362585330 +13052359 8 17908986844301638170 +13257819 37 17976839884294483172 +133893 2 18197520470798012410 +14251764 30 9222693101674503800 +15163728 17 17969520353425641388 +15502722 9 18413396431689869232 +15842332 3 17631188389397353361 +20197701 30 18270115855045118344 +20369508 70 18190457156287797403 +20554085 129 17916003811451302840 +20567600 347 18339927133636746810 +20600515 1 17477185151587519960 +20645477 70 18343300336748146343 +20671657 53 18052821347052585515 +21033648 29 13624627545891545469 +21344244 246 18131080316437944542 +21521239 73 17775575255977670788 +21524375 3 18266744773784869296 +22182313 1 18042144157671441915 +22393880 68 18340779203355393726 +2255824 54 18340772528886908218 +22907989 373 17330299653797666156 +23114952 82 18409449154902708805 +23366157 5 18261961747568912986 +23419403 2 17097743843756509686 +23557571 272 17386587850238079731 +23559900 14 18341325592041723267 +23598291 2 17986968357607704649 +25147074 1 17702957920057918281 +3004659 81 17987510417103812215 +312423 11 17987807306754928793 +4017518 198 18130794504050628102 +4280585 95 17982176626100253078 +46194498 28 18338791200902377837 +53777708 50 18200880556884338249 +59755656 215 18407758119178605780 +60123966 16 18191286205561863181 +6025842 7 18413101758458051663 +6138700 20 18340498768836973726 +633830 44 17343538697172152080 +67856867 119 18410282597437824315 +7364860 26 18341896255756219746 +81539 233 18410857702422863198 +9709674 26 18411136901341616523 +9981440 41 18189896589835043090 + +> +411.36 +9.73 +4.05 +1.33 +11.19 +1.67 +-0.2 +-6.96 +-3.5 +-6.99 +-0.84 +-0.21 +0.12 +0.72 + +> +852.886 + +> +236.1 + +> +2 +5 +10 + +$$$$ +4977 + -OEChem-09031415243D + + 31 32 0 1 0 0 0 0 0999 V2000 + -3.6483 -0.7720 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3749 2.2442 -0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8841 0.4652 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2972 -0.5988 -0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1179 -1.0174 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7675 1.3768 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0715 -2.3345 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0574 -0.0739 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5243 0.1200 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7606 -1.1568 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2920 0.4378 0.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3748 1.2848 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1686 -1.9631 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6828 0.2797 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5827 1.1836 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9561 -2.1964 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3302 2.7207 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1321 -0.5217 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2947 1.0248 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6679 1.0266 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0065 -2.6308 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1314 1.4013 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3811 2.1286 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2477 0.5779 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9972 -1.9260 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9123 -2.8042 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5783 -2.7750 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5842 3.5035 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1162 2.8170 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7879 2.8471 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1036 -0.5313 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 31 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 14 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 +M END +> +4977 + +> +0.6 + +> +1 +2 +7 +4 +3 +5 +6 + +> +18 +1 -0.68 +10 0.29 +11 0.28 +12 0.71 +13 0.04 +14 0.69 +16 0.3 +17 0.3 +2 -0.57 +21 0.15 +3 -0.57 +31 0.4 +4 0.05 +5 -0.42 +6 -0.42 +7 -0.57 +8 -0.24 +9 0.26 + +> +2 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +3 4 7 13 cation +5 4 7 8 10 13 rings +6 5 6 8 10 12 14 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000137100000001 + +> +25.686 + +> +35.635 + +> +10219947 1 18339643347898994175 +10411042 1 17547290000111532775 +10967382 1 18411131416383140076 +10980938 120 18409730694108548550 +11132069 177 18271796926234228098 +11471102 20 18338510846606195389 +11471102 22 18334588948764683459 +12251169 10 18411698807047915283 +12382932 28 18340198704281495626 +12390115 104 17764603400995619072 +13140716 1 18193549185154170960 +13172582 1 18411978044420654175 +13380535 21 18264495159713833742 +14178342 30 17979621652765097960 +14790565 3 18337402629339147644 +15442244 35 18412822477925052351 +16945 1 18337941364139353116 +17844478 74 17821726122175721733 +18186145 218 18272652337611562703 +21029758 27 18262522468682246926 +21501502 16 18194958780182323270 +21524375 3 18201719595893591911 +22094290 62 18412824694201737729 +22182313 1 18194106427159229492 +23184049 59 18411419484023847725 +2334 1 17833260197020267700 +23463225 33 18409728452130332373 +23557571 272 14045739353105676249 +2748010 2 18050833443420441956 +7832392 63 18342171210898702430 + +> +312.32 +6.45 +2.66 +0.77 +4.31 +0.32 +-0.04 +1.25 +-1.7 +-1.68 +0.1 +0.4 +-0.07 +-0.06 + +> +659.982 + +> +177 + +> +2 +5 +10 + +$$$$ +4946 + -OEChem-09031415243D + + 40 41 0 1 0 0 0 0 0999 V2000 + 0.3581 1.4556 0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7841 2.1026 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0013 -0.4295 -0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7506 1.6406 0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9583 0.1243 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2559 -1.8633 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4257 2.0654 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2867 -2.4291 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1840 -2.5496 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7847 1.1880 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6137 0.1069 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7871 -0.1304 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1076 2.0229 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3042 -0.7438 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0970 0.7205 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2617 1.7898 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6163 -1.2112 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1393 -1.8132 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2932 -2.0465 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5802 2.1250 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1552 -0.3051 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8939 -0.0928 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2372 -2.0562 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7259 0.0381 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4376 1.7758 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3154 3.1533 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5019 -3.5030 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3272 -2.2850 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0646 -1.9438 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3198 -2.3858 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 -3.6358 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1742 -2.2320 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6876 3.0701 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5116 2.8889 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4099 -0.5899 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9948 0.5582 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5177 2.4448 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5233 -1.4125 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8882 -2.4642 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9428 -2.8792 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 16 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 +M END +> +4946 + +> +0.8 + +> +4 +53 +60 +64 +88 +126 +95 +111 +117 +82 +85 +98 +34 +91 +114 +101 +115 +107 +44 +50 +23 +86 +49 +105 +8 +80 +51 +35 +32 +72 +127 +113 +71 +120 +55 +106 +84 +93 +108 +110 +13 +123 +109 +10 +81 +54 +47 +78 +69 +124 +42 +128 +118 +20 +52 +41 +19 +38 +26 +122 +94 +67 +46 +92 +12 +76 +31 +68 +83 +24 +112 +102 +48 +59 +61 +45 +125 +16 +129 +37 +119 +17 +43 +25 +77 +30 +104 +18 +11 +96 +116 +66 +70 +58 +65 +27 +99 +79 +100 +40 +121 +9 +97 +36 +3 +74 +56 +15 +73 +7 +22 +28 +103 +29 +39 +1 +14 +62 +57 +90 +6 +63 +89 +21 +33 +75 +87 +2 +5 + +> +24 +1 -0.36 +10 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +24 0.36 +3 -0.9 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.28 +40 0.15 +5 0.27 +6 0.27 +7 0.28 + +> +6 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +3 6 8 9 hydrophobe +6 10 11 12 13 15 16 rings +6 11 12 14 17 18 19 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000135200000004 + +> +48.1445 + +> +40.624 + +> +10764073 3 16891779863723744569 +107951 10 15463869315572570790 +11137873 295 18271528589467517535 +11322862 65 18114178580387122877 +11582403 64 16608487621546417140 +117890 22 18338804514800192159 +12202030 40 18410300219762635500 +12363563 72 17842837725066881342 +12553582 1 17909275684994469034 +13533116 47 18131080367808636259 +13544592 145 18335697192166772453 +13583140 156 17202488973484293169 +15635459 17 18410293639904542514 +15848702 151 18339643460069446723 +19049666 15 18337100181503678953 +20645477 70 18130494293086518612 +20693207 138 18409170974207969716 +21285901 2 18116421717294074303 +22182313 1 18187638137860956835 +22802520 49 18333725836405771289 +23557571 272 18114459049924943061 +23559900 14 18260257543411718180 +2748010 2 18334573581160727595 +5262128 65 18128814149409786814 +7097593 13 13398070804387529238 +7987 15 18338254716026127178 +81228 2 17967817162959726129 +84936 31 17845934129940627906 +9709674 26 18335692853875114068 + +> +374.29 +6.87 +3.16 +1.81 +1.95 +0.42 +0.25 +3.08 +1.32 +1.11 +0.1 +0.42 +0.11 +3.29 + +> +781.704 + +> +214.2 + +> +2 +5 +10 + +$$$$ +4943 + -OEChem-09031415243D + + 31 31 0 0 0 0 0 0 0999 V2000 + -0.0014 1.9782 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5116 0.6448 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5118 0.6452 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2079 -0.0834 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2080 -0.0829 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0001 0.6142 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2077 -1.4783 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2083 -1.4778 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3461 0.3535 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3471 0.3539 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3463 0.3540 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3472 0.3540 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0004 -2.1755 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3609 1.7288 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3371 1.7281 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1353 -2.0441 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1359 -2.0433 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6580 -0.6951 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2521 0.9694 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7738 0.5801 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7762 0.5845 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2543 0.9680 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6566 -0.6952 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6610 -0.6938 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2501 0.9730 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7727 0.5777 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7742 0.5777 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2510 0.9731 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6620 -0.6937 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0005 -3.2616 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6389 2.2874 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 31 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 2 0 0 0 0 + 7 13 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 +M END +> +4943 + +> +0.6 + +> +1 +2 +3 + +> +13 +1 -0.53 +13 -0.15 +16 0.15 +17 0.15 +2 0.14 +3 0.14 +30 0.15 +31 0.45 +4 -0.14 +5 -0.14 +6 0.08 +7 -0.15 +8 -0.15 + +> +2 + +> +4 +1 1 donor +3 2 9 10 hydrophobe +3 3 11 12 hydrophobe +6 4 5 6 7 8 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000134F00000001 + +> +36.2884 + +> +20.297 + +> +10219947 1 18334856104077900745 +10980938 120 18339081484598640091 +11132069 177 18411692201372350736 +11206711 2 18193271012712132839 +11543360 7 15697709402186595937 +12382932 28 18410570703880898370 +12423570 1 11957147712189346771 +124424 183 17313370215297638009 +12491281 212 16702036257006666195 +13380535 21 18338813263548581159 +13380535 76 18410846668330633059 +13538477 17 18041276668766845442 +13705890 14 15267340734370058284 +14289901 80 15719402770892451889 +14897335 6 18340193146388482422 +14993402 34 18409166640411952893 +15309172 13 18409453587409029195 +15310529 11 16732984253637997756 +16945 1 18410575088958163140 +17846911 113 18340474621575981976 +18186145 218 18131635573260717736 +193761 8 17689717884140005633 +20645476 183 17749398121555795710 +20653085 51 16773806899931891883 +22802520 49 18058748956409514870 +23235685 24 18410859858174731364 +2334 1 17978227493216527652 +23402539 116 18201995504603418388 +23402655 69 18267285566376674253 +23463225 33 18260823774593442698 +23493267 7 17603875450821115168 +23559900 14 18271256006218016972 +2748010 2 18123468551129050428 +276578 36 18341060631045291770 +3071541 236 18263351645967164986 +369184 2 15936405658646914308 +528886 8 18411418418687407074 +53812653 166 18343580767488355866 +63268167 104 18341887451262984923 +6333449 129 18271803583307098706 +7364860 26 18057319479555950702 +81228 2 17979070818635402275 + +> +261.66 +5.58 +1.68 +1.11 +0 +0.71 +0 +-1.74 +0 +0 +0 +0 +-0.18 +0 + +> +532.106 + +> +154.3 + +> +2 +5 +10 + +$$$$ +4939 + -OEChem-09031415243D + + 65 68 0 0 0 0 0 0 0999 V2000 + 4.2850 -0.0460 -0.8537 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.3901 -0.4422 0.6262 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.2373 -5.1812 1.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1058 2.8915 -1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4117 -0.0946 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7575 0.1188 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1594 -1.3368 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9556 -0.2722 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9060 1.1340 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9962 -0.2804 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9275 1.4268 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5273 -2.5194 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0789 0.6650 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8892 -1.6819 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3843 0.5910 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2127 -1.8498 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9797 -0.6799 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3662 1.9116 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0833 -2.7826 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6757 -3.1826 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0945 1.7659 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3121 -0.7022 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5738 -4.0768 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8689 -4.2771 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4027 1.7059 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0119 0.4718 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4363 2.5463 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3840 2.4664 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2486 3.7439 1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0690 3.6639 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0012 4.3028 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4811 0.8658 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7550 -0.8631 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0415 -0.6949 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3710 0.0873 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1520 -1.4175 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8557 -1.2518 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6553 0.4434 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8328 -1.2443 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6865 2.0128 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7384 1.3299 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0286 0.8647 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1222 0.6193 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2425 -1.0346 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9916 1.5524 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6468 2.3076 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4112 1.4507 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4273 -3.4270 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5637 -2.5203 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8605 -2.6703 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9474 -2.7170 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6804 -3.3968 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6483 2.7500 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8355 -1.6420 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2697 -5.2817 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0330 0.4031 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0192 2.1234 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4081 2.0140 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1954 4.2417 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6459 4.1048 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1224 -6.1211 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1811 -5.0361 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5326 5.2365 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6605 3.7903 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0562 2.8445 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 23 1 0 0 0 0 + 3 61 1 0 0 0 0 + 3 62 1 0 0 0 0 + 4 25 1 0 0 0 0 + 4 64 1 0 0 0 0 + 4 65 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 32 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 34 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 40 1 0 0 0 0 + 9 41 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 43 1 0 0 0 0 + 10 44 1 0 0 0 0 + 11 45 1 0 0 0 0 + 11 46 1 0 0 0 0 + 11 47 1 0 0 0 0 + 12 48 1 0 0 0 0 + 12 49 1 0 0 0 0 + 12 50 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 27 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 51 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 52 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 53 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 54 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 57 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 58 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 59 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 60 1 0 0 0 0 + 31 63 1 0 0 0 0 +M CHG 2 1 1 2 1 +M END +> +4939 + +> +0.8 + +> +1 +11 +6 +4 +12 +5 +8 +7 +9 +10 +3 +2 + +> +39 +1 -1.01 +10 0.49 +13 0.36 +14 0.36 +19 -0.15 +2 -0.21 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.1 +24 -0.15 +25 0.1 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.9 +30 -0.15 +31 -0.15 +4 -0.9 +5 0.5 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.5 +60 0.15 +61 0.4 +62 0.4 +63 0.15 +64 0.4 +65 0.4 +7 0.5 +9 0.5 + +> +7 + +> +9 +1 1 cation +1 3 cation +1 3 donor +1 4 cation +1 4 donor +6 14 16 19 20 23 24 rings +6 15 17 21 22 25 26 rings +6 18 27 28 29 30 31 rings +6 2 13 14 15 16 17 rings + +> +31 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000134B00000001 + +> +157.1531 + +> +45.726 + +> +10165383 225 18260827069313575973 +10190108 129 17692285982942457089 +10290309 65 18336561481489933938 +10675989 125 18193835942640033510 +10693767 8 17986372439744165943 +1100329 8 18340494464404050025 +11115154 58 17275095129768340657 +12035759 4 18122065295219204875 +12293681 160 18270959042460446489 +12788726 201 18270681957346260176 +13140716 1 17834402597769969043 +13149001 5 18339636862377051469 +13642711 20 18192976137231607493 +13911987 19 18335708182756078349 +140371 6 18271817851631977136 +14725015 67 18048874396862625498 +14790565 3 18265899064438502129 +14955137 171 18268449983180936241 +15324884 4 17843967181544157442 +15351339 4 18338790105358747465 +15420108 30 16826999859840283600 +15775530 1 17836924868990763329 +19591789 44 18336825411841218995 +20600515 1 18196909206568003152 +20715895 44 18261107427108172668 +20775438 99 17623538228231535503 +20905425 154 17689997155714130025 +22182313 1 17758947509124274507 +22440779 20 16738371967999261738 +23557571 272 18342463681693115832 +23559900 14 18270395139377823512 +23572383 38 18271809064360413644 +283562 15 18197218049023725400 +3027735 51 17977103461710350852 +3178227 256 18337687364638134721 +350125 39 18408603695660983337 +394222 165 17677607553950113363 +4280585 95 18265324179108172816 +484989 97 18191021408328426911 +5283173 99 18337106869221218572 +6371009 1 18048313350159691882 +70251023 43 17913194645205360911 +9709674 26 17979630461637552665 + +> +618.04 +9.91 +6.19 +1.41 +7.73 +2.78 +-0.07 +-1.24 +5.65 +-1.86 +-2.4 +0.42 +-0.67 +1.62 + +> +1345.979 + +> +335.8 + +> +2 +5 +10 + +$$$$ +4935 + -OEChem-09031415243D + + 47 47 0 0 0 0 0 0 0999 V2000 + 1.5215 0.4055 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6304 -0.2906 0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9373 2.6183 -0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1241 -0.2737 -0.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5397 -2.1740 0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7087 -0.5524 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7492 0.2730 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8180 -1.4870 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8887 0.7252 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2057 0.6259 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7767 -2.5552 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7396 0.9856 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6487 1.4499 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3487 0.1144 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2974 -0.8024 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9929 -0.3668 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7910 1.9024 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5797 -0.0405 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0955 1.4669 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6606 -1.1091 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7031 -0.9151 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5244 -1.0416 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -1.2355 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2562 1.2152 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6542 -0.3668 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3387 -1.8760 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8502 -1.2853 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1996 1.4506 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9967 1.1810 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8500 -0.2569 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3299 1.2080 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5803 1.2408 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7640 -2.8356 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3563 -2.2953 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2352 -3.4687 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1947 -1.1049 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6145 2.9604 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0198 0.9510 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0950 -0.0585 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9025 2.1944 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2023 -2.1007 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1415 -1.0953 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1988 0.0557 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2483 -0.9672 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4679 -1.6953 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4843 -2.4961 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7734 -2.8338 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 46 1 0 0 0 0 + 5 47 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 17 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 +M END +> +4935 + +> +1 + +> +2 +49 +50 +18 +61 +8 +59 +45 +22 +53 +56 +17 +57 +20 +43 +10 +34 +29 +39 +31 +52 +13 +37 +28 +32 +16 +14 +47 +38 +54 +26 +7 +58 +48 +1 +41 +21 +9 +11 +27 +6 +60 +30 +25 +24 +3 +42 +4 +15 +36 +33 +12 +23 +35 +19 +5 +46 +55 +40 +51 +44 + +> +22 +1 -0.43 +12 0.09 +13 0.63 +14 0.08 +15 0.1 +16 -0.15 +17 -0.15 +18 0.28 +19 -0.15 +2 -0.36 +3 -0.57 +36 0.15 +37 0.15 +4 -0.81 +40 0.15 +46 0.4 +47 0.4 +5 -0.9 +6 0.27 +7 0.27 +8 0.27 +9 0.28 + +> +10 + +> +7 +1 2 acceptor +1 21 hydrophobe +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +6 12 14 15 16 17 19 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000134700000002 + +> +60.0435 + +> +35.521 + +> +106641 1 16558745754212445944 +12516196 113 18273215300808893736 +12555020 224 18334858346789593319 +12596602 18 17274827921949911274 +12670543 26 18186235131080326773 +12838862 33 18261657255825552714 +13177829 20 16271923852244886217 +13288520 33 18411141320783758173 +13533116 47 18272651285376671984 +13668630 136 18410011053032390783 +13685833 64 18343866618999817562 +13862211 1 18412266125336569471 +14251752 14 16805316700039718007 +14251764 18 18130792273548622904 +14933364 13 9223228551056920946 +15048467 5 11530476736478975071 +15183329 4 16226046665146109766 +15690457 1 17846493760216853527 +15706992 2 12901828256511080343 +1768 124 17918275341949334214 +17834072 8 17894628175951756663 +18006028 8 18412544327216235417 +1813 80 17385450899718079348 +20526848 3 7925912591053077783 +21095086 128 16845861191973497260 +21130935 74 18060141994465627306 +21267235 1 18336276681711910643 +22079108 93 14764624209761773550 +2215653 11 18260831505297244011 +22224240 67 17489585684460043014 +23402539 116 18343303657016452445 +23559900 14 18337107985733653585 +3004659 81 17894919525200705868 +3014063 24 18202281394563936007 +335352 9 18335139821845035741 +3383291 50 18334300902763168115 +34797466 226 16988569030851570788 +4325135 7 18261116296932998604 +4340502 62 14476965579408709252 +5104073 3 18200030621980521368 +559249 180 18189336779581770656 +5758199 1 9223232957988869973 +59682541 35 18200869678175036040 +59682541 52 14490466440379991554 +59755656 215 18187363216387440923 +6138700 20 18408605838538466631 + +> +404.6 +20.07 +2.14 +0.88 +2.09 +0.1 +0.07 +10.12 +3.05 +1.06 +0.05 +-0.35 +0.18 +0.05 + +> +808.92 + +> +240.5 + +> +2 +5 +10 + +$$$$ +4934 + -OEChem-09031415243D + + 57 59 0 0 0 0 0 0 0999 V2000 + -0.6271 0.8245 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9773 -0.6459 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2010 0.3572 -1.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0597 0.1613 -0.3161 N 0 3 0 0 0 0 0 0 0 0 0 0 + -4.9247 -1.1030 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8239 1.2030 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7458 -0.1438 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8761 0.7195 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2098 -2.1121 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2869 -0.7155 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0087 2.4859 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0587 0.6354 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9090 1.1195 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6174 0.1798 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 0.4558 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0233 -1.2592 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6891 1.1364 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1574 -1.5858 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7864 0.6763 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2611 -2.2932 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5946 2.5049 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5160 -2.9222 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7652 1.5686 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6235 -3.6270 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5754 3.3943 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7489 -3.9411 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6590 2.9264 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0114 -1.5493 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7650 1.4427 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8566 -0.6301 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2035 -0.8532 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8365 0.9825 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2826 1.6289 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3348 -0.0005 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8019 -3.0377 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1454 -1.8256 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2259 -2.4191 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8669 -1.6413 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2913 -0.2664 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9006 -0.1213 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7868 3.2711 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6161 2.7454 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3965 2.8215 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5804 1.3965 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1472 0.4135 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7189 -0.2339 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7391 1.6556 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1773 1.7725 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4801 0.3388 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3768 -2.0641 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7527 2.8860 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3950 -3.1753 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6156 1.2108 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0257 -4.4202 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4922 4.4520 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0296 -4.9792 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4214 3.6189 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 12 45 1 0 0 0 0 + 12 46 1 0 0 0 0 + 13 47 1 0 0 0 0 + 13 48 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 49 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 19 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 2 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 52 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 54 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 27 57 1 0 0 0 0 +M CHG 1 4 1 +M END +> +4934 + +> +0.8 + +> +3 +24 +26 +44 +22 +47 +40 +38 +45 +33 +48 +35 +41 +29 +1 +20 +50 +11 +36 +34 +51 +27 +32 +7 +13 +52 +17 +49 +39 +43 +14 +15 +23 +37 +53 +12 +4 +8 +46 +25 +28 +30 +10 +9 +56 +2 +31 +54 +18 +6 +21 +55 +5 +42 +19 +16 + +> +31 +1 -0.43 +13 0.28 +14 0.35 +15 0.66 +16 -0.14 +17 -0.14 +18 0.08 +19 0.08 +2 -0.17 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +3 -0.57 +4 -1.01 +5 0.5 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +6 0.5 +7 0.5 +8 0.5 + +> +7.4 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 cation +3 5 9 10 hydrophobe +3 6 11 12 hydrophobe +6 16 18 20 22 24 26 rings +6 17 19 21 23 25 27 rings +6 2 14 16 17 18 19 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000134600000003 + +> +136.5002 + +> +40.65 + +> +10090160 65 18335700597806981528 +10411042 1 17832429692259237362 +10462674 125 10299252548922361093 +10595046 47 18342175583645089957 +10693767 8 18129673981026446622 +11315621 136 18411697673219513766 +11475781 23 16588844812810230703 +12107183 9 17838060304057585481 +12730499 353 18334871536201344272 +12788726 201 17417263017825567769 +13009979 54 17485655858077182978 +13167823 11 18342457015566366287 +13533116 47 18413383233899089735 +1361 2 18192429890432782453 +13631057 29 18055067920555722791 +13692114 37 18125707131629971970 +13726171 33 17274276035890585361 +13955234 65 18409170983035235722 +14528608 73 18339079397007508269 +15250474 111 18272080591961232215 +16993438 75 17827641670906976811 +17349148 13 11602817995294243433 +17809404 112 16588013620342170183 +17818456 19 17628639648403727601 +17844677 252 18339648837025752829 +18681886 176 16988843895483125436 +19319366 153 18341604979601083094 +20645477 70 18334853887869592338 +21049683 118 17905300164734395200 +21054139 6 18270110339943256478 +21796203 349 17903947472699630594 +22393880 68 18342460330822397556 +23516275 137 17486808326373215847 +235170 7 17822279185346406535 +23522609 53 17844832385563446033 +23559900 14 18269261383585029723 +238 59 18409736166445789546 +239999 70 18344148085745673430 +24771293 8 18270672083849742010 +3737641 26 18336270037339936325 +4073 2 18334864956633180699 +484989 97 18192445262822244362 +497634 4 18343584079826513085 +5312544 6 18411980277840668942 +5912855 24 18342747342903392627 +6442390 28 18263643038539995340 +8272917 22 18411144602038454640 +9709674 26 18335703815032814291 + +> +533.06 +13.08 +4.24 +1.27 +14.59 +2.25 +-0.01 +-3.23 +-2.63 +-6.19 +0.5 +1.26 +0.05 +-1.65 + +> +1136.196 + +> +298.6 + +> +2 +5 +10 + +$$$$ +4932 + -OEChem-09031415243D + + 52 53 0 1 0 0 0 0 0999 V2000 + 3.0142 -0.0693 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7310 2.0675 0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6801 -0.1078 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3915 2.9365 -0.5482 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7209 2.1606 -0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4915 2.8331 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4388 0.7589 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2168 3.5280 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0914 -1.2845 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9549 -0.0229 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9297 3.6190 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4237 -1.8713 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7020 -1.3667 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3857 -1.0323 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3937 -0.3132 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1254 -3.1956 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6819 -2.1866 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1630 4.2536 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1053 -4.0151 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8283 -0.2264 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2911 -0.6695 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3834 -3.5107 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1600 -0.4954 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6229 -0.9386 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0572 -0.8515 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1157 2.7883 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1816 2.2734 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7816 3.8295 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3669 0.3615 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6748 0.7770 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6789 3.4961 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1028 2.9162 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4526 4.5311 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1496 -1.6944 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4702 -2.0427 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5558 0.7334 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8984 0.4268 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6227 4.2240 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1853 2.6261 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1449 -3.6234 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5180 1.6692 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6890 -1.8197 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9700 4.3171 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9474 5.2660 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5227 3.6596 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1381 0.0490 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9640 -0.7424 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8747 -5.0477 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1477 -4.1506 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4981 -0.4280 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3216 -1.2165 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0941 -1.0612 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 41 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 17 2 0 0 0 0 + 15 20 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 22 2 0 0 0 0 + 19 48 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 47 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 50 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 +M END +> +4932 + +> +1 + +> +1 +202 +90 +151 +97 +195 +15 +68 +103 +21 +179 +79 +203 +175 +211 +86 +154 +69 +62 +13 +124 +168 +152 +182 +185 +117 +198 +158 +180 +148 +36 +30 +170 +178 +94 +66 +130 +213 +40 +93 +33 +215 +197 +7 +42 +99 +128 +116 +22 +129 +39 +16 +153 +172 +26 +207 +114 +35 +100 +162 +63 +61 +194 +81 +118 +111 +160 +89 +32 +27 +44 +113 +134 +123 +146 +199 +53 +133 +205 +104 +75 +37 +11 +87 +122 +155 +166 +135 +163 +161 +92 +186 +190 +184 +143 +126 +38 +24 +59 +200 +95 +110 +41 +208 +171 +12 +52 +219 +147 +51 +127 +159 +112 +109 +125 +188 +91 +54 +98 +187 +25 +138 +183 +209 +5 +201 +88 +31 +73 +46 +64 +150 +196 +142 +204 +71 +121 +164 +74 +167 +120 +156 +45 +20 +206 +169 +17 +29 +60 +55 +50 +136 +218 +193 +56 +220 +165 +217 +212 +101 +14 +8 +9 +132 +189 +192 +83 +144 +4 +85 +72 +140 +10 +57 +47 +80 +102 +173 +174 +18 +76 +19 +96 +177 +48 +214 +28 +70 +131 +65 +82 +107 +119 +149 +105 +176 +77 +34 +157 +106 +210 +6 +49 +78 +191 +139 +67 +43 +108 +181 +3 +137 +2 +216 +84 +115 +141 +23 +58 +145 + +> +34 +1 -0.36 +10 0.14 +12 0.09 +13 0.08 +14 0.42 +15 -0.14 +16 -0.15 +17 -0.15 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.57 +31 0.36 +4 -0.9 +40 0.15 +41 0.4 +42 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.28 +50 0.15 +51 0.15 +52 0.15 +6 0.27 +7 0.28 +8 0.27 +9 0.06 + +> +11 + +> +9 +1 1 acceptor +1 18 hydrophobe +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +6 12 13 16 17 19 22 rings +6 15 20 21 23 24 25 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000134400000001 + +> +57.416 + +> +45.682 + +> +11513181 2 18271806774710335197 +11578080 2 17485618512946232456 +12730499 353 18338527442075588243 +13402501 40 18115302401087124125 +1361 2 18339641273625196447 +14114211 80 17832736794667350405 +14681490 219 18410008845266427813 +15081414 286 18335990843228242901 +15483637 11 18193276282695377757 +16728300 4 17680674135662908800 +17844677 252 18340774741533361971 +17909252 39 18340210678798055390 +1813 80 18129113229605546527 +1979834 28 18339076102667248816 +19930381 70 18337392742080806125 +20101258 96 18121518864169031219 +20775438 99 17761169321249563621 +21285901 2 17968088746405312357 +22113638 7 17977101584952216420 +23559900 14 18411139138534722995 +3014063 31 18408321081763929213 +3060560 45 18341054124618094542 +3737641 26 18412830157432176821 +4144715 1 18334307453257388569 +474 4 18339924942902713251 +5281201 14 18337392634717628063 + +> +491.9 +10.91 +5.64 +1.14 +13.14 +3.8 +-0.02 +-3.77 +1.1 +-5.01 +1.28 +0.74 +-0.14 +1.25 + +> +1012.031 + +> +282.3 + +> +2 +5 +10 + +$$$$ +4930 + -OEChem-09031415243D + + 36 37 0 1 0 0 0 0 0999 V2000 + -1.6445 1.0706 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7216 0.3355 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4204 1.1571 -0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3039 0.1225 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0311 0.9508 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5388 -0.6553 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6314 -0.2715 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9966 -0.4819 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7854 1.9775 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7638 0.5622 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1593 -2.0608 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0130 -0.3708 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1430 1.7859 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6172 -1.7056 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1291 0.3518 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9746 -1.8973 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7293 -0.8707 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7240 2.1663 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1143 0.1704 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0055 -0.8662 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3847 -0.5835 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9911 1.2735 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0476 -1.0700 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3324 2.9352 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9136 -2.7842 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1018 -2.1337 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2100 -2.3994 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2909 0.6314 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6494 -1.0893 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2464 -0.4375 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7133 2.6023 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0472 -2.5224 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5999 1.1766 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7382 1.1403 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4423 -2.8487 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7860 -1.0207 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 13 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 +M END +> +4930 + +> +0.6 + +> +1 +8 +31 +37 +13 +17 +38 +39 +9 +34 +20 +33 +12 +23 +6 +16 +14 +42 +2 +18 +40 +10 +22 +19 +32 +36 +27 +26 +7 +28 +30 +11 +15 +5 +35 +3 +21 +24 +29 +41 +4 +25 + +> +22 +1 -0.68 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +2 -0.9 +22 0.36 +23 0.15 +24 0.15 +3 0.42 +31 0.15 +32 0.15 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +4 0.27 +5 -0.14 +6 0.27 +7 -0.15 +9 -0.15 + +> +4 + +> +7 +1 1 acceptor +1 1 donor +1 2 cation +1 2 donor +3 6 11 12 hydrophobe +6 5 7 8 9 10 13 rings +6 8 10 14 15 16 17 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000134200000001 + +> +36.6584 + +> +35.549 + +> +10693767 8 12613294449062130456 +11796584 16 17534327952178685098 +12032990 46 18339923714979766868 +12236239 1 16845288354377612557 +12251169 10 18131914879452828967 +12596602 18 16487252213908576659 +13464513 79 18407760348287341562 +13675066 3 17703504419975430464 +13685833 64 18261399970790533483 +13740256 8 18411140216919004402 +14252887 29 17775008951433231742 +14341114 176 18272377472837479449 +14386348 63 18333450941387419563 +14790565 3 17401489741493425652 +15375462 189 17775276158423096392 +15422964 175 18270402681113106732 +15475509 84 17703799067696382505 +15527383 91 18343865524110406097 +15885798 251 18410015420734588369 +16752209 62 15936397940954894669 +16945 1 18129363970102027292 +17959699 21 8574717896754239263 +1813 80 17530969098610920509 +18785283 64 18266452303692472032 +19141452 34 18410576215078611571 +19862831 5 13912326784769704257 +200 152 18131625682457378749 +20028762 73 17988638636072384751 +20261772 1 17989484138790686094 +20281475 54 18336271210219150029 +20374829 77 18040151821153429147 +20645477 70 18335982046950201729 +21041028 32 18059856125748065712 +21267235 1 18271531901620759534 +21673915 165 18269833284435535479 +221490 88 18336833103283601467 +23402539 116 16226043362400681109 +23557571 272 17676200269108327436 +23559900 14 18410570734415460097 +26918003 58 18272370884600201521 +2748010 2 17769642123883609596 +2871803 45 18040432174711269387 +31174 14 18340763827393936240 +316301 35 18188208809406441531 +3286 77 18411703196652496689 +3421961 26 18413388756599447664 +4047638 21 10663820775838204272 +4214541 1 18412265008993427161 +4325135 7 18040439914774892084 +465052 167 18343309175194788214 +5104073 3 18128528272434366602 +5352402 22 18343025471198518631 +59755656 520 12751234783819892453 +83771 10 18409450267093445045 +9709674 26 18190465055101764243 + +> +339 +11.11 +2.01 +0.92 +11.39 +0.22 +-0.25 +5.54 +2.52 +-0.84 +0.02 +0.23 +-0.18 +0.87 + +> +713.107 + +> +192.8 + +> +2 +5 +10 + +$$$$ +4927 + -OEChem-09031415243D + + 40 42 0 1 0 0 0 0 0999 V2000 + 2.2418 -1.5610 1.0139 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0123 0.1035 -0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2605 1.8089 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1270 0.9162 0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1766 0.9701 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2622 0.7227 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2439 -1.2931 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4427 1.3420 1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3694 0.0593 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7142 -2.1562 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9428 1.4330 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8103 3.1981 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4918 2.0076 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4186 -1.8872 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6330 0.6752 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4828 -3.5414 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7507 2.6130 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6415 -3.2652 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8217 1.9474 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6912 -4.0929 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5268 -0.0892 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6340 0.6840 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8892 2.0026 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7926 2.2156 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1706 1.5446 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8052 0.5298 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1579 0.3589 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4153 1.7224 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9173 1.9352 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7004 3.8355 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1871 3.4547 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3302 3.5528 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7387 2.5745 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1942 -1.3037 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4861 0.1679 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2173 -4.2073 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8932 3.5980 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5574 -3.6868 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8021 2.4126 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8598 -5.1638 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 16 2 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 +M END +> +4927 + +> +0.6 + +> +1 +2 +4 +5 +3 + +> +27 +1 -0.2 +10 0.1 +11 0.27 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +3 -0.81 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +5 0.37 +6 0.1 +7 0.1 +9 0.1 + +> +3.4 + +> +5 +1 2 cation +1 3 cation +6 1 2 6 7 9 10 rings +6 6 9 13 15 17 19 rings +6 7 10 14 16 18 20 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000133F00000001 + +> +81.5754 + +> +25.402 + +> +10090160 65 18410566254975469373 +104564 63 18123472949297095170 +108231 29 16967170601317306354 +10967382 1 18049437046172876550 +1100329 8 18338228276750713658 +11582403 64 16663978831217935893 +11640471 11 17773036345768611321 +11725454 13 16807264957561819989 +12553582 1 17545889685900356694 +12788726 201 18048594025839364922 +12954195 1 17977122467742521676 +13027679 85 17328868106553587263 +13132413 78 17547306952294169803 +13134695 92 17541666010813845927 +13140716 1 18264758892502807490 +13149001 5 17768853868071603766 +13681431 1 17470474840285739140 +138480 1 17545601154091619863 +14178342 30 18193822950902092056 +14790565 3 18122353368073200132 +14866123 147 18410008854062019066 +15309172 13 18409173177310297420 +15420108 30 17980741762934810146 +15906896 17 18199748209751400118 +16752209 62 18196361731123116974 +16945 1 17976251658342642246 +17138139 8 17842524566321935991 +19591789 44 17978511928090454110 +20510252 161 17980764058273398440 +20739085 24 17761773966655420258 +21029758 11 17185592962630729894 +21524375 3 18273215274632966525 +2255824 54 18052260596317189287 +2334 1 18336536184032008910 +23419403 2 17122325650302874975 +23557571 272 17913779585448989260 +23558518 356 18117561945285525986 +23559900 14 17906447732661314601 +25147074 1 17896874564487061212 +283562 15 17832140894272856050 +3060560 45 18194404394536128022 +3091708 16 8978484958883875673 +350125 39 18410301319253170786 +352729 6 18412261752907050199 +474 4 18196089937324490473 +59755656 520 18056788539635051440 +6438718 38 17700431439774097207 +6443956 14 17328305749400332053 +7164475 11 18123470742073918646 +7364860 26 17978514135228747513 +81228 2 17765179523153950280 +8272917 22 18122909720534880989 +84936 182 18057315085456371185 + +> +405.48 +5.5 +5.01 +1.11 +1.83 +3.67 +-0.34 +-5.12 +0.42 +-2.88 +0.16 +-0.27 +-0.3 +-1.31 + +> +855.306 + +> +229.6 + +> +2 +5 +10 + +$$$$ +4926 + -OEChem-09031415243D + + 40 42 0 0 0 0 0 0 0999 V2000 + -1.1856 1.8567 1.4526 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2405 -0.1696 -0.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5521 -1.9054 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3496 -1.3348 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3952 -2.5366 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1716 -2.2986 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5856 0.9689 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6104 -0.2466 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2503 1.9704 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1631 0.6344 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7543 1.1722 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4885 -1.1763 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0687 3.1018 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5241 0.5589 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2728 -2.9736 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2312 -1.5668 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5615 2.3009 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8415 -1.2438 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2199 3.2653 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3592 -0.3774 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1989 -1.5776 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3724 -1.2022 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7968 -3.4000 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6152 -2.8503 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1298 -3.2111 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6614 -1.5206 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0623 0.5056 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1581 -1.8707 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8162 3.8703 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 1.2312 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9155 -3.1121 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2135 -3.9309 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3334 -2.7126 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2534 -1.2245 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2772 -2.4179 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7177 -0.7404 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4483 2.4286 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4872 -1.9724 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8429 4.1445 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4093 -0.4263 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 13 2 0 0 0 0 + 10 14 2 0 0 0 0 + 11 17 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 +M END +> +4926 + +> +0.6 + +> +8 +4 +6 +5 +9 +11 +2 +1 +12 +13 +7 +10 +3 + +> +27 +1 -0.2 +10 0.1 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 0.27 +16 0.27 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.81 +30 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.37 +40 0.15 +6 0.27 +7 0.1 +8 0.1 +9 0.1 + +> +4.4 + +> +5 +1 2 cation +1 3 cation +6 1 2 7 8 9 10 rings +6 7 9 11 13 17 19 rings +6 8 10 12 14 18 20 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000133E00000008 + +> +70.9 + +> +25.402 + +> +1100329 8 18337669827591079346 +11578080 2 17749385914910549325 +12202030 40 16807044041618493635 +12553582 1 18265620879100505791 +12592029 89 18191871330135819785 +12644460 14 18268453329018157147 +13004483 165 17686608048972102771 +13083527 12 18410562981877787991 +13132413 78 18268987600863149349 +13140716 1 17981608482908462672 +13294875 104 18055905734998293416 +133893 2 18041010543465278004 +14787075 74 18113907035380549354 +14840074 17 17897981742594681024 +14955137 171 18340779156174491610 +15463212 79 17395845926880577332 +15475509 35 17387439916273708899 +16945 1 18263923426684375181 +17980427 23 17845356770577799725 +1813 80 18262513676641741794 +19765921 60 18125730225452324925 +20600515 1 17911521995412376805 +20645476 183 17613729535980512276 +21421861 104 18196679353056300721 +21524375 3 18126012808325025917 +22112679 90 18126021372362946829 +23388829 49 18341329989829413938 +23419403 2 17896575346008362780 +23558518 356 17045975880982363485 +23559900 14 17560255634293255725 +25147074 1 18131635604343476955 +2748010 2 15457377743019501705 +3187 122 17902482949502598720 +3759504 43 17684378634369877556 +394222 165 18268157619913412785 +6287921 2 18201996578487875098 +7364860 26 18410857680673843655 +81228 2 17545319679257399031 +8809292 202 17261318514510875556 +90316 7 17905322927369622426 +9925002 15 17628885062587133382 +9981440 41 16406747304174092368 + +> +405.48 +5.95 +4.03 +1.42 +4.51 +0.62 +-0.22 +-2.07 +-0.78 +-4.63 +-0.34 +-0.54 +-0.08 +-1.75 + +> +850.009 + +> +230 + +> +2 +5 +10 + +$$$$ +4922 + -OEChem-09031415243D + + 50 50 0 1 0 0 0 0 0999 V2000 + -1.0364 -1.7763 1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0372 -0.2598 -1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9092 4.1739 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2495 3.5422 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6046 -0.7957 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8428 0.0186 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5352 0.4479 0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3977 -0.8136 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 1.3791 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4541 -1.9811 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0921 0.3057 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4566 -1.9693 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6362 0.1885 -2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0065 2.6360 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3328 -3.2135 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1215 1.3435 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5511 -0.3143 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2100 3.4766 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9546 -0.7010 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5644 -1.5530 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6472 -0.2080 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8965 -1.9202 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9793 -0.5751 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6038 -1.4312 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6777 0.9588 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7178 0.8501 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9258 1.6593 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8163 -2.8687 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9704 -2.0657 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7629 1.2588 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1876 0.3206 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9255 -1.8855 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0981 -1.0832 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5434 0.1436 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0006 -0.7515 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2410 3.2569 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0652 2.3649 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2491 -0.1462 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9094 -3.3060 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0365 -3.1632 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7254 -4.1163 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2150 1.3916 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7766 1.2175 -4.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7378 2.2981 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0260 -1.9452 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2090 0.4858 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7755 4.7224 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3829 -2.5872 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5329 -0.1886 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6414 -1.7158 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 17 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 47 1 0 0 0 0 + 4 18 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 38 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 48 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 50 1 0 0 0 0 +M END +> +4922 + +> +1 + +> +1 +62 +53 +85 +104 +98 +79 +31 +57 +107 +76 +115 +97 +73 +15 +103 +23 +118 +44 +58 +119 +83 +61 +86 +71 +2 +5 +102 +66 +121 +93 +72 +67 +54 +68 +74 +78 +27 +114 +96 +87 +64 +91 +45 +65 +100 +94 +81 +20 +80 +13 +117 +59 +19 +101 +105 +47 +52 +33 +30 +16 +29 +108 +110 +4 +48 +41 +46 +49 +43 +36 +14 +22 +82 +26 +9 +50 +111 +42 +35 +90 +84 +122 +40 +7 +75 +112 +21 +77 +12 +28 +39 +89 +55 +116 +106 +60 +51 +92 +25 +17 +32 +6 +56 +11 +38 +120 +70 +88 +109 +95 +3 +24 +10 +113 +37 +8 +69 +34 +18 +99 +63 + +> +26 +1 -0.57 +10 0.3 +11 0.3 +14 0.06 +17 0.54 +18 0.66 +19 0.09 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.65 +38 0.37 +4 -0.57 +45 0.15 +46 0.15 +47 0.5 +48 0.15 +49 0.15 +5 -0.66 +50 0.15 +6 -0.73 +7 0.36 +8 0.57 + +> +12 + +> +9 +1 1 acceptor +1 15 hydrophobe +1 16 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 6 donor +3 3 4 18 anion +6 19 20 21 22 23 24 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000133A00000001 + +> +44.1289 + +> +45.729 + +> +10165383 225 17823973443050946901 +11045515 52 18410578400404432753 +11578080 2 17530974604996838852 +12293681 160 17906707243086167949 +12623949 98 17832719233110735243 +13673619 4 18188215411509523451 +14251757 17 17968641783626955316 +14341114 328 14405185088456315146 +14713325 29 16950850202470967819 +14840074 17 17274823601207354684 +17357779 13 18130489865260338936 +1813 80 18058468615019184075 +18785283 64 17978793737684100521 +20600515 1 17917446348757094322 +21049683 271 18046359792231073076 +21304303 282 17760345713693676652 +23175994 123 18412822499668589487 +23402539 116 18130219363703166166 +23419403 2 18265600156067938701 +23557571 272 18058449803358047600 +298252 57 16516237414827498405 +3286 77 18266467684059587843 +3380486 145 17203038604296034793 +59755656 520 17902794063669148549 +621550 5 18187936139760825439 +6913067 236 17415526945015901474 +81228 2 18055940730317838560 + +> +460.47 +10.24 +3.95 +2.12 +6.81 +4.22 +-1.57 +-11.43 +-0.34 +-2.79 +1.35 +-2.11 +0.63 +2.66 + +> +924.149 + +> +268.9 + +> +2 +5 +10 + +$$$$ +4919 + -OEChem-09031415243D + + 50 52 0 1 0 0 0 0 0999 V2000 + 1.3272 0.2523 -2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0429 -0.4353 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1221 1.2368 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7279 0.0317 -0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6491 1.3641 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4970 2.5225 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8107 -0.0223 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0683 2.5935 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9199 3.7501 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4382 3.8682 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6231 -0.4232 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2644 -1.3168 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8681 -0.8394 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5409 0.8863 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2655 -0.4102 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0504 0.7215 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4704 -1.4939 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5198 -2.2984 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9595 -2.7222 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0088 -3.5268 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2287 -3.7386 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7336 1.1335 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0858 1.4522 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1157 0.4910 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5951 2.4979 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7767 2.6851 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1649 0.8953 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0051 -0.7794 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1601 2.6882 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7719 2.4633 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4988 3.6880 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5071 4.6543 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7050 4.7182 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8476 4.0755 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4152 0.2596 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3366 -1.4308 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8164 -1.9167 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5810 -0.3116 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2076 1.6668 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2672 1.1786 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8618 -0.0847 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7973 -1.2374 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4753 0.4424 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5356 1.6473 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7615 0.8518 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2495 -0.7432 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3408 -2.1645 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1247 -2.8900 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2143 -4.3201 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6071 -4.6959 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 45 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 47 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 48 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 50 1 0 0 0 0 +M END +> +4919 + +> +0.8 + +> +2 +24 +21 +22 +15 +14 +13 +23 +7 +3 +25 +19 +16 +17 +8 +5 +4 +6 +9 +10 +11 +12 +1 +20 +18 + +> +18 +1 -0.68 +11 0.27 +12 -0.14 +13 0.27 +14 0.27 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +4 0.42 +45 0.4 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +50 0.15 + +> +7.2 + +> +6 +1 1 acceptor +1 1 donor +1 2 cation +5 2 13 14 15 16 rings +6 12 17 18 19 20 21 rings +6 3 5 6 8 9 10 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000133700000002 + +> +51.8511 + +> +30.446 + +> +10090160 65 18124872615273268053 +10764073 3 17461405140967964216 +11578080 2 17387966474463023556 +12549972 3 17968109577587223553 +12553582 1 17978243664127262259 +12707595 3 18265055734819852855 +12788726 201 17615702729823894210 +13134695 92 18266453218219241239 +13140716 1 18194399124400473465 +13533116 47 18335148575226047763 +13583140 156 18409168831610151895 +136203 1 17330833522226650674 +13955234 65 18411708698885411435 +14178000 15 18268147556968464297 +14178342 30 17971478648533986043 +14790565 3 18337955700989178700 +14955137 171 18411698764747550034 +15420108 30 18128798884890301590 +15906896 17 17405423789986309038 +15927050 60 18122905597835560830 +1813 80 17843693157581773398 +20157964 124 18411974798427620541 +20369508 70 18263361409018561895 +20723712 36 18269534170323065728 +21041028 32 18122336887650403254 +21120745 212 17763761892611408286 +21344244 78 18129084663877794377 +21421861 104 18340778056878914977 +21524375 3 17911799390312788965 +21731228 192 17978228584148770505 +23419403 2 17752737200845729366 +23557571 272 17619622489494606634 +23558518 356 17690837191635890254 +23559900 14 17894636929227241271 +298252 57 16771838894409185076 +3091708 16 9144219852676121584 +31174 14 18408600336410865719 +376196 1 17487054728367119544 +394222 165 18130511932622665803 +474 4 18198625621565263041 +497634 4 14111944049296918868 +5104073 3 18336557041110104249 +58807428 26 18195797690348352872 +5895379 119 17200529411709248961 +633830 44 18128255790428616132 +7364860 26 18411421708743235935 +77188 2 18123468285141667466 +81228 2 17331100707957963260 +9841814 1 18337677391038718875 +9999458 23 18337954601170888092 + +> +421.32 +7.27 +5.06 +1.29 +15.04 +0.91 +0.14 +0.22 +-1.62 +-7.47 +-0.92 +-0.45 +-0.53 +0.71 + +> +879.891 + +> +238.3 + +> +2 +5 +10 + +$$$$ +4915 + -OEChem-09031415243D + + 35 35 0 0 0 0 0 0 0999 V2000 + -2.8043 1.7144 -0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9616 -0.5438 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0426 -0.4853 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4537 -0.4935 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4090 -0.6322 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9249 0.4580 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8064 0.5863 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2523 0.6543 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3931 0.3887 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1304 -0.3612 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7671 -2.0103 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4111 1.4279 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0657 -0.4475 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0382 1.4924 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3072 -0.3830 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1091 -1.3652 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7091 0.1282 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4782 -1.4047 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8121 1.4039 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5632 0.0361 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2160 -0.4158 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8403 -1.0872 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8849 0.6359 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2513 -2.1965 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8443 -2.0915 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4754 -2.8048 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0700 2.1375 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4528 -1.2041 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3452 2.2510 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9420 -1.0842 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8940 -0.1277 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8247 0.4509 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1843 -1.3885 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9715 -1.0110 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7390 -2.3936 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 2 0 0 0 0 + 7 15 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 +M END +> +4915 + +> +0.8 + +> +1 +6 +7 +2 +9 +4 +3 +5 +11 +12 +8 +10 + +> +21 +1 -0.57 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.27 +18 0.37 +2 -0.73 +27 0.15 +28 0.15 +29 0.15 +3 -0.63 +30 0.15 +31 0.36 +32 0.36 +4 -0.63 +5 0.3 +6 -0.14 +7 0.09 +8 0.54 +9 0.41 + +> +6 + +> +6 +1 1 acceptor +1 2 donor +1 3 donor +1 4 donor +3 5 10 11 hydrophobe +6 6 7 12 13 14 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000133300000001 + +> +31.6324 + +> +31.729 + +> +11089746 13 8142086438123467962 +11128504 68 17749115508496803606 +117890 112 8142087563547467286 +12032990 46 18409164419919278304 +12596602 18 16415476073499292370 +12670543 26 17531239522446828630 +12715332 25 17489583489362847278 +13288520 33 18413671296522059316 +13675066 3 14261359071753428225 +13760787 5 18114181999334090725 +13862211 1 18187355537191442898 +14178000 29 18411138056576926044 +14251718 22 14129063629359955475 +14350574 20 18113622304248389928 +14455015 7 17846499214693261886 +14576447 43 18114733910551810778 +14911166 2 17530965795670085328 +14993402 34 16660645159085598964 +15501527 24 17530687610833580126 +15880784 105 18059856229000938403 +17834072 33 18408325510138650236 +18186145 218 16443614809958825993 +18222031 100 18187634834376900584 +19026448 4 17988349421505882256 +19784866 240 18201727257693274142 +200 152 18114453548641360753 +20871999 31 17312817152195460573 +21150785 3 16153718643293972718 +21267235 1 18260271876086674707 +21637258 2 17917701405532463390 +22713019 99 18334013904315459186 +23379529 103 18120940765508130875 +23402539 116 18409163303248705077 +23402655 69 17604415311568514397 +23557571 272 18411141290291660964 +23559900 14 18340477975718892216 +23590187 198 18202284718915952439 +26918003 58 16917351432893631155 +2767999 5 9799691480687490330 +2838139 119 12251905918992943446 +33382 64 17988928847159760966 +42 15 17632579365879303545 +441001 317 7781519222076825463 +465052 167 17632863031943599766 +4990 188 18408885101522273052 +5104073 3 12966828183398372694 +59755656 215 18411417268016324343 +69474 34 12031780353832902714 + +> +308.46 +12.41 +1.59 +1.01 +6.49 +0.07 +-0.12 +7.88 +1.84 +-0.57 +0.56 +-0.09 +0.12 +0.22 + +> +618.344 + +> +182.9 + +> +2 +5 +10 + +$$$$ +4914 + -OEChem-09031415243D + + 37 37 0 0 0 0 0 0 0999 V2000 + -0.2193 -0.1098 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5638 -2.1379 -0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8926 0.1941 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8920 1.1504 0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4971 0.5861 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7871 1.2948 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2049 -0.9951 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5611 -0.5395 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4769 2.5398 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6339 -1.4530 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7488 -1.0108 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0990 -0.4432 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1286 -1.2953 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2828 0.9187 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6089 0.6112 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3975 -0.7621 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5516 1.4516 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2948 0.8792 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2226 1.4452 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8254 1.0391 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7387 1.5334 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5969 -1.8496 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0371 -0.8338 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7153 -0.8049 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6841 -1.4294 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5751 3.0538 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3740 2.3148 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2994 3.2570 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3672 -0.8104 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8722 -1.5057 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7711 -2.4585 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9756 -2.3658 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4797 1.5923 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2132 -1.4273 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7046 2.5232 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0453 2.1464 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6587 0.5420 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 +M END +> +4914 + +> +0.8 + +> +1 +19 +60 +52 +59 +30 +42 +36 +16 +23 +11 +7 +54 +5 +25 +51 +38 +2 +53 +37 +35 +44 +4 +12 +50 +48 +61 +56 +18 +22 +9 +62 +55 +58 +34 +6 +39 +28 +8 +20 +10 +3 +49 +29 +57 +43 +63 +32 +46 +15 +27 +68 +21 +67 +14 +45 +31 +40 +17 +41 +26 +13 +24 +64 +70 +47 +71 +33 +69 +66 +65 + +> +21 +1 -0.43 +11 0.63 +12 0.09 +13 -0.15 +14 -0.15 +15 0.1 +16 -0.15 +17 -0.15 +2 -0.57 +3 -0.81 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.4 +37 0.4 +4 -0.9 +5 0.27 +6 0.27 +7 0.27 +8 0.28 + +> +7 + +> +5 +1 2 acceptor +1 3 cation +1 4 cation +1 4 donor +6 12 13 14 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000133200000001 + +> +47.1762 + +> +25.371 + +> +10354089 29 18409167744830276088 +12107183 9 17684359560488155585 +12403259 118 18335134306411143509 +12507557 5 18411420613774807273 +12596602 18 18114175341844820568 +12916748 109 17988651808815182192 +13167823 11 18333730213019839075 +13214271 11 18410572873451299557 +13785724 45 17834673795576125594 +14123255 352 18341046341794748741 +14251764 18 18260824926277440490 +14252887 29 13479133458823316552 +14341114 176 18335426724906248801 +15188451 53 16154000152878134537 +15196674 1 18410575063214817581 +17844677 252 18410301293557038081 +18222031 100 14707207725497349718 +19489759 90 17603864516440878481 +20281389 69 18342736356181993808 +20374829 77 9871754576419918108 +20645477 70 17131565950729050990 +20871999 31 11599999951392599061 +21065199 12 18335143059807544427 +212847 35 18130783448050186896 +21709351 56 18409444774078096445 +23402539 116 18113614586687946831 +23402655 69 17988921145860996940 +23559900 14 18053665776552205751 +2916195 48 18201431523757625912 +314173 85 15068621569538984015 +351380 180 18260548930808775793 +3545911 37 18272374200177998558 +4214541 1 18335139765709994689 +4325135 7 18201437017295058647 +474229 33 18341614866906162911 +5104073 3 18336267847238587475 +77779 3 18408042892478780723 +90127 26 18336276668758657843 + +> +328.15 +13.91 +2.04 +0.75 +3.78 +0.5 +0.01 +3.24 +-2.83 +1.63 +0.23 +0.09 +-0.08 +0.76 + +> +661.424 + +> +194.2 + +> +2 +5 +10 + +$$$$ +4913 + -OEChem-09031415243D + + 38 38 0 0 0 0 0 0 0999 V2000 + 0.3228 -1.0400 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8653 -0.0599 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2415 0.7861 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0224 0.1982 -0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4447 -0.0640 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6173 -0.9197 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3946 1.3030 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6610 0.8043 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0805 -2.3409 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8550 1.3336 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6480 -0.1531 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0594 -0.0597 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0579 -0.5236 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3287 0.4871 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3838 -0.4369 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6545 0.5738 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6821 0.1118 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2793 0.2851 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0188 -1.0704 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6631 -0.9950 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6076 -0.5351 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8933 1.9408 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2785 1.7708 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7883 0.4565 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9261 1.8626 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1406 -2.4411 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9387 -2.7118 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7987 -3.0081 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5218 0.9541 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0261 0.7668 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1603 2.3685 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0901 1.5264 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8422 -0.9490 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5559 0.8269 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1758 -0.7995 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8740 0.9965 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2392 0.5980 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7681 -0.1346 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 37 1 0 0 0 0 + 4 38 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 +M END +> +4913 + +> +0.8 + +> +2 +11 +14 +9 +10 +22 +4 +23 +24 +7 +1 +5 +20 +25 +6 +13 +26 +8 +21 +3 +17 +19 +18 +12 +16 +15 + +> +22 +1 -0.57 +11 0.54 +12 0.09 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.1 +2 -0.81 +3 -0.73 +32 0.37 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.4 +38 0.4 +4 -0.9 +5 0.27 +6 0.27 +7 0.27 +8 0.3 + +> +7 + +> +6 +1 1 acceptor +1 2 cation +1 3 donor +1 4 cation +1 4 donor +6 12 13 14 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000133100000002 + +> +43.4434 + +> +30.446 + +> +10680689 15 18343585153267091505 +10912923 1 18186794781755007771 +11089746 13 18040717004801184668 +11128504 68 18261393385851177628 +11287383 113 17846776347315618072 +11471102 20 16877661258497288384 +11796584 16 17846501400684325686 +12236239 1 18261111854886872145 +12507557 5 13767929022527361391 +12616971 3 17822284661160780691 +13760787 19 18410290294467682859 +13760787 5 17530959168314053563 +14251731 8 17847062177383762061 +14252887 29 13758085095024122284 +14386348 63 16773798103970699519 +14455015 7 16056886840173478302 +14573314 32 16558753369369134865 +15242439 84 17131830954484756969 +17834072 33 18335701658558122828 +17844677 252 17846780745251515553 +17870717 6 17989489628296583751 +200 152 18040434386529658400 +20432913 95 14692573229904877047 +20645477 56 14562535097863276889 +20645477 70 16515682191863095570 +20681677 155 18343018874803738571 +20871999 31 18341047501673211031 +21054139 6 18335414720816067446 +220451 1 18410577266559381810 +231179 274 14634864258514872968 +23402539 116 18407759239885137860 +23402655 69 17821731650046564218 +23557571 272 17346323635307649448 +23559900 14 17703784829779049024 +26918003 58 15769775749462656310 +2871803 45 15913332355872805588 +29717793 49 18336835208635078750 +300161 21 18261105266570667781 +4325135 7 16370733660273657627 +542803 24 18186520990459069137 +59755656 520 16877949338532671675 +602551 16 17988635354437236478 +7495541 125 17418372532547862512 + +> +329.04 +13.93 +1.4 +1.24 +2.67 +0.67 +0.12 +-0.46 +-3.34 +3.02 +-0.16 +-1.24 +0.13 +-0.87 + +> +660.74 + +> +195.3 + +> +2 +5 +10 + +$$$$ +4912 + -OEChem-09031415243D + + 83 84 0 0 0 0 0 0 0999 V2000 + 0.5067 1.3725 -0.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5113 1.9412 -2.2682 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8365 -1.1757 0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4563 -0.6706 1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7439 1.5556 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0739 1.6125 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5369 -2.7633 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0678 -1.7814 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5165 0.7479 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8404 1.0359 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4548 -1.3296 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3252 -0.5800 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6118 -0.5901 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5496 -0.0705 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2641 1.3466 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9200 1.6662 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2023 -0.7309 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3980 0.0336 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1084 0.6066 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6955 1.1567 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0853 1.0503 -1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3799 3.0157 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7301 1.6931 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5856 0.9368 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5293 2.0650 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7350 0.5444 3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1690 2.8453 2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3254 -2.9237 2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1164 -3.3704 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2469 -3.7118 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4844 -2.8034 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3945 -1.3750 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2156 -2.5970 -2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0339 -0.4435 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1479 1.6912 -2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1250 2.3823 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3601 2.5504 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2683 -1.2508 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2185 -0.3157 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8576 3.5539 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2904 3.5922 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7868 3.0531 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5220 2.4201 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1965 2.0358 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2320 0.7560 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9638 0.7802 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4053 1.6067 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0421 -0.0227 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2452 1.2386 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6224 2.5624 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8546 2.7758 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4439 -0.2869 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7311 0.9873 4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7373 0.1222 3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4038 3.6686 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1008 2.6018 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3223 3.2507 3.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4016 -2.7682 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2025 -3.9363 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9562 -2.2232 3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5195 -3.3685 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5653 -2.8637 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1929 -4.4210 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2091 -4.7557 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3007 -3.4592 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7574 -3.6527 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3867 -2.5166 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6658 -2.9924 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7410 -3.7731 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0615 -0.8320 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9324 -2.2544 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1950 -0.7182 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2256 -2.8371 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0885 -2.0776 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7031 -3.5471 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4174 -0.6058 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9412 -0.9417 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6944 -0.9685 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3100 2.7514 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1131 1.1790 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8599 1.6238 -3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1397 -0.9725 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3317 -0.5187 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 82 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 83 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 17 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 18 2 0 0 0 0 + 15 19 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 21 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 27 57 1 0 0 0 0 + 28 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 29 61 1 0 0 0 0 + 29 62 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 64 1 0 0 0 0 + 30 65 1 0 0 0 0 + 30 66 1 0 0 0 0 + 31 67 1 0 0 0 0 + 31 68 1 0 0 0 0 + 31 69 1 0 0 0 0 + 32 70 1 0 0 0 0 + 32 71 1 0 0 0 0 + 32 72 1 0 0 0 0 + 33 73 1 0 0 0 0 + 33 74 1 0 0 0 0 + 33 75 1 0 0 0 0 + 34 76 1 0 0 0 0 + 34 77 1 0 0 0 0 + 34 78 1 0 0 0 0 + 35 79 1 0 0 0 0 + 35 80 1 0 0 0 0 + 35 81 1 0 0 0 0 +M END +> +4912 + +> +1 + +> +1 +9 +16 +14 +2 +3 +13 +15 +10 +12 +17 +5 +8 +11 +7 +4 +6 + +> +27 +1 -0.33 +10 -0.14 +11 -0.14 +12 -0.14 +13 0.08 +14 0.08 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.1 +2 -0.33 +20 0.1 +21 0.46 +3 -0.53 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.53 +5 0.14 +6 0.14 +7 0.14 +8 0.14 +82 0.45 +83 0.45 +9 -0.14 + +> +8 + +> +9 +1 3 donor +1 4 donor +3 21 34 35 hydrophobe +4 5 22 23 24 hydrophobe +4 6 25 26 27 hydrophobe +4 7 28 29 30 hydrophobe +4 8 31 32 33 hydrophobe +6 10 12 14 16 18 20 rings +6 9 11 13 15 17 19 rings + +> +35 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000133000000001 + +> +172.9022 + +> +45.674 + +> +10319926 262 17131558232498447727 +10674148 151 17703800202743634476 +10928967 22 18043253435617719699 +12106331 60 17346307263408769183 +12107698 1 17489023885194120041 +12422481 6 16413785982646025206 +12596602 18 18202562895236460648 +12633257 1 18199467662735492823 +12788726 201 17917146199837794751 +13103583 49 18201719492519010105 +1361 2 17968653943190898020 +13726171 33 17060070262719727912 +13782708 43 17241605014866434722 +14118638 360 18343298180099557470 +14347329 18 15985110665367643088 +14856354 85 17417252172874519421 +14950920 106 18131059416377677081 +15250474 111 18343576326603422075 +15361156 5 17532374166822742564 +15448158 91 16010184040001223497 +15510800 12 16732706034214686977 +15799311 1 18336837424384776158 +16112460 7 18410013221574416914 +16994733 274 16701725156437961328 +17809404 112 16153705423104944275 +17913733 40 18335415777841869664 +19315092 285 18269534166012416427 +19377110 9 18342170064422120112 +19841028 212 18260257560935115579 +21792961 116 13182755715255127016 +21814621 53 16845579699748260764 +2260408 40 17823440239271163140 +23572383 38 16805601468945160203 +25223398 141 15266798611156271600 +3737641 26 18261676957130709380 +45266715 3 16805868646007963531 +497634 4 18342453747033217301 +613672 6 16950282901357070909 +6523845 18 14476963406355685181 +6636798 310 17987213634801004583 +6700243 42 14130205919136865411 +86090 222 17095821935753262272 +9981440 41 15840698549534227397 + +> +716.24 +17.71 +3.91 +2.96 +5.89 +2.82 +-0.77 +1.49 +-2.36 +2.35 +-0.91 +-4.29 +-0.9 +-5.51 + +> +1463.158 + +> +426.6 + +> +2 +5 +10 + +$$$$ +4911 + -OEChem-09031415243D + + 38 38 0 0 0 0 0 0 0999 V2000 + 1.1748 0.1348 -1.4334 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4633 -1.1317 -2.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2883 1.3665 -2.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0133 1.0624 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0391 -1.2043 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1036 0.2643 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8466 1.4271 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3590 -0.9781 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1099 1.7908 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6310 -1.6597 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4846 0.0462 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2440 2.1763 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9037 -2.9477 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0308 -1.1913 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1990 1.2164 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3379 -1.2612 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5060 1.1466 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0755 -0.0922 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4382 -0.1651 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5397 2.2941 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0334 1.1942 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4275 -0.7929 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5107 -1.6616 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8849 2.6454 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4451 0.9847 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5621 -1.8852 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4870 -0.9874 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5563 1.3448 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9516 3.0105 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1162 2.4941 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0255 -2.7526 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0830 -3.6605 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8222 -3.4171 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4743 -2.1128 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7726 2.1899 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7634 -2.2360 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0441 2.0811 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9316 1.0022 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 11 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 38 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +> +4911 + +> +0.8 + +> +1 +16 +13 +6 +4 +17 +15 +2 +14 +11 +7 +10 +12 +9 +5 +3 +8 + +> +20 +1 1.45 +11 -0.01 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.09 +19 0.63 +2 -0.65 +3 -0.65 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.5 +4 -0.65 +5 -0.57 +6 -0.85 +7 0.36 +8 0.36 + +> +7 + +> +8 +1 12 hydrophobe +1 13 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +3 4 5 19 anion +6 11 14 15 16 17 18 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000132F00000001 + +> +28.3921 + +> +40.673 + +> +12251169 10 18273207586762663446 +12507560 40 18335129873862410765 +12553582 1 15791731867309241745 +12596599 1 16588034532252968617 +12633257 1 18130780131781994386 +12644460 14 18060706100023155640 +12670546 177 9511165327613053403 +12892183 10 18410292544951282025 +13533116 47 18409445886754681395 +13675066 3 18186517709504780161 +14178342 30 18045781444756812979 +14251764 30 18192435156659065522 +14251764 38 17559963108730352265 +14252887 29 17603862317095947544 +15527383 91 18335979783956221394 +17804303 29 18264488390782253550 +1813 80 16877657955050350486 +18186145 218 11671789273378261667 +20388580 30 16660939768157216926 +20559304 39 17895202129057730189 +21065199 12 18408598162941188209 +23559900 14 18041002821309310663 +3060560 45 12535632656698710620 +3286 77 18338234868908087747 +5104073 3 18341062856650624523 +633830 44 15984005665256653693 +7097593 13 18341037610183933450 +7364860 26 17822866371705431084 + +> +366.4 +9.16 +2.42 +1.59 +6.75 +0.6 +-0.71 +0.8 +5.06 +-3.45 +0.79 +-0.87 +-0.22 +0.26 + +> +727.073 + +> +217.6 + +> +2 +5 +10 + +$$$$ +4910 + -OEChem-09031415243D + + 57 58 0 0 0 0 0 0 0999 V2000 + 1.0418 -0.3255 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1843 -2.1146 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6860 -0.8361 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3516 -0.1504 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4974 -0.5456 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6159 -0.4761 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0767 1.3725 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8043 -2.0296 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1246 -0.9879 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4878 -0.8507 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0740 2.2038 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8805 -0.3947 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8321 1.9066 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9760 -2.2871 -3.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2470 -1.0346 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4348 -0.1603 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6241 -1.1435 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8273 3.5690 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0167 -0.6875 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5854 3.2718 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7908 -0.2589 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9754 -0.7600 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8885 -1.0620 1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5829 4.1029 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0104 1.1997 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2441 -1.5213 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5649 -0.3050 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2887 0.0400 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7130 -2.3517 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9865 -2.6627 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5252 -0.9080 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2506 1.8561 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0244 -0.0854 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7987 1.2867 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0702 -2.0169 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1798 -3.3473 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8121 -1.7075 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2693 -1.9679 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2362 -1.2739 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3540 0.0479 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3350 0.8125 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5252 -1.4305 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8234 4.2170 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0018 -0.6187 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3885 3.6868 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5606 -0.3303 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7171 -0.8313 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1726 -1.2557 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0179 0.2613 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7734 -1.2877 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3887 5.1655 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1273 1.8271 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3825 1.3416 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7847 1.6093 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2507 -2.5217 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1503 -0.9905 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3094 -1.6507 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 10 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 19 2 0 0 0 0 + 12 33 1 0 0 0 0 + 13 20 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 23 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 24 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 26 57 1 0 0 0 0 +M END +> +4910 + +> +1.2 + +> +1 +2 +7 +18 +15 +14 +9 +6 +25 +5 +22 +12 +11 +27 +23 +17 +10 +26 +20 +3 +19 +13 +21 +16 +4 +28 +24 +8 + +> +31 +1 -0.43 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +15 0.28 +16 0.27 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.27 +22 0.27 +23 -0.15 +24 -0.15 +3 -0.81 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +4 0.35 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +50 0.15 +51 0.15 +6 -0.14 +7 -0.14 +9 0.66 + +> +11 + +> +5 +1 14 hydrophobe +1 2 acceptor +1 3 cation +6 6 10 12 17 19 23 rings +6 7 11 13 18 20 24 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000132E00000001 + +> +70.5934 + +> +25.371 + +> +10670039 82 18263382330310338716 +10906281 52 18126011456096610245 +11297750 10 17191827816868593767 +11578080 2 16483908423571828249 +12422481 6 18127152804351600337 +12516196 113 18261402182081486579 +12596602 18 17530683204545210016 +12633257 1 17632297908446660336 +12788726 201 18259990340437057944 +13009979 54 17272280521307750983 +13257819 101 14332580929965297337 +133893 2 17832405871990214517 +14142880 1 18195528095140718161 +14840074 17 18272378606656137100 +14910302 57 17418097594627480110 +14955137 171 18127710398707370459 +15775530 1 17337896836795530807 +15849732 13 17988646324453227311 +17980427 23 18129403569700601041 +1813 80 18269011889072072109 +20600515 1 18118996700485345291 +23175994 123 18187936105290265385 +23419403 2 17532928518657552469 +23559900 14 17242175867496084603 +283562 15 18261679168505915603 +376196 1 17188392881812778292 +469060 322 18271509970742500734 +484985 159 17024299726595094210 +497634 4 17313391080665623702 +5104073 3 18187642458809086424 +633830 44 14908173141461048918 +81228 2 17617136553954507985 +9981440 41 17625519212791611896 + +> +518.35 +11.47 +3.57 +2.53 +21.6 +5.02 +-1.33 +-6.13 +5.49 +-1.38 +-0.99 +-2.41 +-1.96 +-0.86 + +> +1068.453 + +> +297.1 + +> +2 +5 +10 + +$$$$ +4909 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + -1.4743 -2.3135 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5353 2.2626 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4865 -1.1694 1.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5346 1.2083 1.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6261 -0.0119 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9206 -0.0462 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9084 0.0005 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2430 -1.2811 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2840 1.2655 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1950 0.0446 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4107 -0.0275 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6009 -1.2020 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5785 1.2138 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9875 -1.1908 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9652 1.2248 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6696 0.0224 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4898 -0.9448 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4589 0.8093 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7815 0.0560 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1286 0.0721 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8463 -1.9733 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9226 2.0231 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9506 -0.8516 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8990 0.9045 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5765 -0.1285 -3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1082 -2.1646 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0679 2.1689 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5371 -2.1267 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4974 2.1693 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7495 0.0311 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 9 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 13 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 +M END +> +4909 + +> +0.6 + +> +1 +4 +5 +3 +6 +2 + +> +21 +1 -0.57 +10 0.6 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +2 -0.57 +21 0.37 +22 0.37 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.73 +30 0.15 +4 -0.73 +5 0.27 +7 -0.14 +8 0.57 +9 0.57 + +> +2.8 + +> +7 +1 1 acceptor +1 11 hydrophobe +1 2 acceptor +1 3 donor +1 4 donor +6 3 4 5 8 9 10 rings +6 7 12 13 14 15 16 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000132D00000001 + +> +50.4887 + +> +35.555 + +> +12138202 97 17458610220938022214 +12423570 1 15407836450141581573 +13024252 1 15646771197630470543 +14817 1 8854212296609310115 +15852999 172 17313926555407309990 +15906896 17 17560531616133323395 +16945 1 18266433516971944343 +200 152 18058999696420816422 +20525323 117 17775287187825071034 +22112679 90 15480145871276511687 +23419403 2 16739460575042299337 +25 1 17611459735974531716 +2748010 2 18049739424839507614 +369184 2 18412266138031463376 +430814 3 15695497030293962297 +74978 22 18409444752956667902 +8030462 33 18201995556190336380 +81228 2 16370731460612182701 + +> +307.57 +4.29 +1.85 +1.81 +4.25 +0 +0.26 +-0.02 +-0.53 +-0.47 +0.06 +-1.88 +0.02 +-0.17 + +> +657.494 + +> +167.4 + +> +2 +5 +10 + +$$$$ +4906 + -OEChem-09031415243D + + 36 36 0 1 0 0 0 0 0999 V2000 + -0.7432 1.2197 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0836 0.5844 0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2729 0.5688 0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9849 1.4148 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.7637 -0.8284 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9165 -1.6853 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7594 1.0588 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3569 2.8864 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5550 0.1382 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4719 -0.3248 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6156 -3.1684 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8644 0.1924 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7304 -0.7448 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1507 -0.3882 2.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1228 -0.2276 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0558 -0.6961 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8136 1.2109 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8747 -1.1089 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5740 -1.0743 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9348 0.7988 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8366 -1.4519 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1059 -1.4639 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5723 3.1541 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2369 3.1316 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5289 3.5218 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0941 0.5067 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7212 -3.4478 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4540 -3.4309 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4537 -3.7649 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2049 0.5381 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4695 -1.1128 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9914 -0.7787 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9249 0.6104 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2986 -1.0527 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3777 -0.1908 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0356 -1.0232 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 +M END +> +4906 + +> +0.8 + +> +1 +27 +11 +12 +3 +4 +17 +22 +13 +26 +5 +33 +28 +2 +15 +38 +29 +25 +37 +20 +30 +35 +16 +10 +24 +9 +32 +36 +8 +18 +6 +14 +34 +7 +21 +19 +39 +31 +23 + +> +19 +1 -0.57 +10 -0.14 +12 -0.15 +13 -0.15 +14 0.14 +15 -0.15 +16 -0.15 +2 -0.9 +20 0.36 +26 0.37 +3 -0.55 +30 0.15 +31 0.15 +35 0.15 +36 0.15 +4 0.33 +5 0.27 +7 0.57 +9 0.12 + +> +6 + +> +6 +1 1 acceptor +1 11 hydrophobe +1 2 cation +1 2 donor +1 3 donor +6 9 10 12 13 15 16 rings + +> +16 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000132A00000001 + +> +32.9567 + +> +30.446 + +> +10366900 7 17632009754442253157 +11471102 22 16343985801442890880 +11578080 2 17751049548934000244 +11796584 16 17984148059212752942 +12363563 72 18269556216422214343 +12500047 106 18125440817433875473 +12553582 1 18336830896287817203 +12633257 1 15840999982586198311 +12932764 1 17749954349716743020 +13296908 3 17274819104345115752 +15653759 3 17632015260442718016 +16752209 62 18335128783489239819 +17844478 74 17203610358937609800 +18186145 218 15575297410276444552 +18219364 16 16200144353081486284 +18915474 69 18114183068211579438 +19049666 15 17201647636055475508 +200 152 16950278494799427844 +20291156 8 18263928911563437879 +20715346 28 17346309363062453856 +21452121 199 18194959884316076253 +21634736 98 18043256936073484150 +21639500 275 16153720842216826324 +23402539 116 17240489074587448044 +23402655 69 16805603608113252140 +23503958 8 18340487768423629490 +23557571 272 18130780140298108889 +23559900 14 18343581849815261604 +23598291 2 17532374162553940338 +4028521 119 12180112194844799575 +568465 68 17132120125795091726 +57096353 35 17385736793788784942 +5902787 121 18412258475889208057 +602551 16 18342739611155332722 +603831 33 17676205766723896892 +6049 1 17632576037248312776 +7615 1 17749383728809150344 +77492 1 17822016358959627416 + +> +313.44 +7.85 +2.44 +1.59 +0.53 +0.24 +0.47 +4.64 +-0.52 +4.66 +0.02 +-1.86 +0.04 +-0.33 + +> +629.091 + +> +185.5 + +> +2 +5 +10 + +$$$$ +4904 + -OEChem-09031415243D + + 47 49 0 0 0 0 0 0 0999 V2000 + 0.6847 -0.1968 -1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9789 -0.0301 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3241 -1.3769 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0467 0.9319 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7114 0.4095 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6228 -1.8721 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3691 0.5122 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5769 -0.5344 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7687 -0.8974 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8255 -0.1440 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9473 -1.1303 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2067 1.2767 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1936 -0.9268 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4432 1.5053 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 -2.1688 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2951 2.2567 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2114 -1.8213 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7897 2.7955 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6696 -3.0631 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6417 3.5471 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9495 -2.8893 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8890 3.8163 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7775 0.4581 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4929 1.4211 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5802 -2.1235 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4159 -1.3979 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1816 1.0328 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7790 1.9221 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4778 -1.9986 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8835 -2.8567 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1580 1.2192 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2754 0.5540 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5650 -0.5790 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7782 -1.5384 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0291 -0.9007 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6600 -1.2167 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6138 -1.1298 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4103 -0.1042 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3663 0.7228 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6806 -2.3500 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1073 2.0857 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2076 -1.6870 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9812 3.0056 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4670 -3.8945 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7184 4.3427 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7420 -3.5857 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1584 4.8211 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 47 1 0 0 0 0 +M END +> +4904 + +> +0.8 + +> +1 +18 +16 +8 +9 +17 +14 +12 +5 +6 +3 +15 +7 +19 +4 +2 +11 +10 +13 + +> +29 +1 -0.68 +10 0.57 +11 -0.14 +12 -0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +3 0.27 +37 0.4 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +5 0.27 + +> +6.2 + +> +6 +1 1 acceptor +1 1 donor +1 2 cation +6 11 13 15 17 19 21 rings +6 12 14 16 18 20 22 rings +6 2 3 4 6 7 9 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000132800000001 + +> +58.7897 + +> +30.446 + +> +11265709 11 18266744580173633202 +11405975 8 18412268342067065771 +11578080 2 17968361356537895404 +11582403 64 16769569571429774680 +12107183 9 18196943176102416745 +12516196 113 18339922611010174226 +12549972 3 18041294252405069833 +12553582 1 18266166258332338719 +12616971 3 17846499249622745079 +12788726 201 17402023627339020006 +13004483 165 18049152276935300514 +13134695 92 18342449309947014980 +13140716 1 18051403269516498168 +13533116 47 18337392742708923771 +13955234 65 18266745855805437169 +14178342 30 17904196284787125103 +14466204 15 17980202985690632361 +14787075 74 18334581244068419694 +14866123 147 16753810859553033771 +14950920 106 18195277527745092363 +14955137 171 18060145327565698494 +15042514 8 17906734700373591486 +15927050 60 17981043339123201174 +17349148 13 17489585641547312711 +17492 89 18337110172362805851 +17868525 174 18338514136820591713 +17980427 23 17202742878480413565 +17980427 26 18126273380007267044 +1813 80 18200602380131222606 +18785283 64 18263075686166214720 +19078846 21 18271254798445931033 +20369508 70 18410292501833076655 +20600515 1 18055924181777334652 +20681677 274 18411699907218939107 +20832881 197 18261394378284158771 +21033648 29 16342567332928246907 +21041028 32 18200308814684741552 +21049683 271 18261684730963538516 +21065198 57 18410575106945082451 +21250096 35 18264769869959258723 +21524375 3 17769098178411536188 +221490 88 18261965145030761139 +2255824 54 18410296955481943687 +23366157 5 18262516008592452213 +23419403 2 17913180136589401080 +23558518 356 17765141066528634454 +23559900 14 18408035226415792595 +283562 15 18046913667493948850 +312423 11 18200887257275607595 +314173 41 18339085890929559495 +314194 84 18334298626235276219 +3411729 13 18201995586271185184 +3421961 26 18409445890595448153 +345986 75 17753882823005460458 +4409770 3 17468470422199387869 +474 4 18191866949480427453 +5104073 3 18270974531093620003 +57672749 33 18412538817131501128 +5895379 119 16629147385092164601 +59755656 215 18338799043085827204 +6442390 28 17761497293072474553 +6443956 14 18411138022106307288 +67856867 119 18270959154672589779 +7164475 11 17903641774771611446 +7364860 26 18341049717564943428 +7495541 125 18408608054388085551 +77188 2 18338797797924904948 +81228 2 17764604118217292192 +9709674 26 18262238949464991067 +9841814 1 18341901778841608030 +9981440 41 17833264599087550617 +9999458 23 18266178520769742268 + +> +441.9 +9.63 +4.32 +1.18 +16.9 +2.69 +0.03 +-6.19 +-0.9 +-5.81 +-1.09 +-0.74 +0.44 +0.02 + +> +939.846 + +> +245.2 + +> +2 +5 +10 + +$$$$ +4893 + -OEChem-09031415243D + + 49 52 0 0 0 0 0 0 0999 V2000 + -5.7145 -1.1446 -1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4960 0.7234 1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4926 2.4845 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7137 0.0747 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8973 -0.6704 -0.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7743 -0.4868 -0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2238 0.3745 -0.2843 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0141 -1.9737 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9165 -3.2756 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5367 0.6027 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7513 -1.8496 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9722 0.6448 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0375 -1.7002 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4838 -0.7610 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1659 -0.4483 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5581 0.2945 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9521 0.4630 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1882 -0.9170 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3526 -2.0186 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3614 1.4193 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5840 -0.9888 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1157 1.1356 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7502 1.3562 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3625 0.1509 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4029 1.8677 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3882 1.5834 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9646 2.7483 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2386 0.3112 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5265 0.7255 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 1.4524 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9838 -1.9753 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2475 -2.7604 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9621 0.5900 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4577 1.5828 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8097 -1.6387 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6870 -2.5707 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8989 2.3720 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0899 -1.9189 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6920 1.1098 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7107 -3.2975 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2603 -4.0442 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2440 2.5212 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1672 1.8954 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6147 1.9385 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5432 3.6758 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1240 2.8762 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8557 -0.4314 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9854 1.3203 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3272 0.2208 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 17 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 14 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 19 1 0 0 0 0 + 9 40 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 22 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 2 0 0 0 0 + 20 23 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 2 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 28 49 1 0 0 0 0 +M END +> +4893 + +> +0.8 + +> +1 +24 +18 +17 +36 +14 +29 +34 +8 +22 +3 +13 +33 +30 +19 +21 +25 +23 +11 +15 +7 +28 +5 +12 +31 +20 +32 +6 +27 +16 +26 +9 +10 +4 +35 +2 + +> +34 +1 -0.57 +10 0.37 +11 0.37 +12 0.3 +13 0.3 +14 0.72 +15 0.71 +16 0.31 +17 0.05 +19 0.41 +2 -0.28 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.08 +24 0.08 +25 -0.15 +26 -0.01 +27 0.28 +28 0.28 +3 -0.36 +37 0.15 +38 0.15 +39 0.15 +4 -0.36 +40 0.4 +41 0.4 +42 0.15 +43 0.15 +5 -0.84 +6 -0.66 +7 -0.62 +8 -0.62 +9 -0.9 + +> +6.2 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 9 donor +4 5 7 8 14 cation +5 2 17 22 25 26 rings +6 16 18 20 21 23 24 rings +6 5 6 10 11 12 13 rings +6 7 8 14 16 18 19 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000131D00000001 + +> +109.7703 + +> +50.783 + +> +10 15 17603308167261633133 +10411042 1 17831295005229414090 +10554248 39 18058721383019850271 +10595046 47 18413385449959919783 +10906281 52 18411429422504727111 +11089746 13 17988638622838263625 +11524674 6 16081372960314289097 +12236239 1 18202842145388632319 +12788726 201 17489312923898013225 +13167372 99 18342458110318933145 +13668630 136 12107785185987045400 +13782708 43 12396293781330063213 +13785724 45 17694223270448495639 +14251764 18 18343582954555104669 +15183329 4 17918280852629530145 +15475509 35 15936964116618777506 +15483637 11 17972592195656762212 +1577012 14 18410576227494047892 +15840311 113 18266186041895508029 +2026 5 12180662982121311368 +21033650 10 15267069108402691315 +21130935 74 18272082795142798562 +21150785 3 14189570841069098217 +21298829 104 18341893008887752336 +21781055 127 18342746209343282184 +21792964 463 18191612798648732992 +23081809 10 18272363183576406575 +23522609 53 18271541844027334401 +23569914 152 11955835827625240793 +24771293 8 18270108141447969704 +255183 451 17983863281543699222 +3178227 256 17894908521779317394 +328310 630 18410575102529056085 +335352 9 18334573569510397166 +394071 54 18186523197977307581 +397830 11 16298961977386480289 +4073 2 18187088398931870699 +4093350 32 17703509905150113430 +4340502 62 16950564367844125866 +44555599 121 18411984684393218629 +44880568 143 14620790475778603875 +5104073 3 18187358891386834554 +5385378 56 18337387154692981362 +5718773 13 10303549272859763092 +5758199 1 18411979165728910978 +59682541 52 16845025528412678612 +6328613 192 18272090504787800001 +636775 72 17918267671095610721 + +> +527.84 +21.81 +2.55 +1.21 +12.02 +0.34 +0.16 +-13.16 +4.36 +-2.19 +-0.17 +0.56 +-0.42 +-3.34 + +> +1149.651 + +> +286.9 + +> +2 +5 +10 + +$$$$ +4891 + -OEChem-09031415243D + + 47 50 0 1 0 0 0 0 0999 V2000 + -3.1090 2.1335 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3176 3.9240 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7936 1.6527 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9548 1.2517 0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3741 0.3889 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8773 -0.1470 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0667 0.0951 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2112 -0.9955 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1038 0.0516 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3367 1.1844 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8525 -2.3247 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7433 -1.2800 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2804 -0.7930 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1506 1.7662 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3595 2.5157 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0762 -2.1204 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4958 0.5747 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9758 2.7770 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2918 -0.7084 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1123 -1.9964 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0844 -1.8286 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9165 -3.1019 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8982 -3.0196 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4064 0.5714 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1464 -0.6825 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0824 -0.1687 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4626 -0.7551 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3292 -1.1897 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9061 -0.4430 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8599 0.6627 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8238 0.5997 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1422 -2.8729 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1163 -2.9438 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0589 -1.8390 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6552 -1.0973 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8250 1.8273 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2589 2.6967 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2100 2.4706 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0350 3.3482 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4704 -3.0934 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8674 -1.6259 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5369 0.6648 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8566 0.5595 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3478 -2.0808 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8558 -1.7765 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7733 -4.0283 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5203 -3.8820 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 18 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 +M END +> +4891 + +> +0.8 + +> +1 +21 +26 +11 +25 +20 +18 +17 +10 +14 +9 +24 +34 +4 +8 +22 +23 +29 +13 +5 +16 +3 +31 +19 +32 +2 +28 +6 +27 +33 +15 +12 +30 +7 + +> +22 +1 -0.57 +10 0.57 +13 -0.14 +14 0.3 +15 0.36 +17 0.14 +18 0.57 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 -0.66 +4 -0.66 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +5 0.44 +6 0.06 +7 0.3 + +> +4.2 + +> +6 +1 1 acceptor +1 2 acceptor +6 13 19 20 21 22 23 rings +6 3 4 5 7 15 18 rings +6 3 5 13 14 17 19 rings +6 6 8 9 11 12 16 rings + +> +23 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000131B00000001 + +> +57.2149 + +> +30.503 + +> +10616163 171 18268997483636158111 +10928967 22 18202006529611095839 +11387372 6 12814635716875047908 +11991303 11 17252300312035719428 +12107183 9 18198921236254457073 +12363563 72 18342176635479606327 +12553582 1 18264772051818041019 +12788726 201 17832705669154861920 +13009979 54 17917159298912638776 +13140716 1 18270680844448739616 +13533116 47 18199468960549157739 +13911987 19 17901405685748238164 +14576447 43 18412547617561643318 +14767858 380 18263945344492960862 +14790565 3 17474955324590001209 +14931854 50 18334300863739028094 +15342816 4 18342745087491498860 +15352361 1 18411979126731599495 +17492 89 18412259562785290455 +17909252 39 18342182163350611882 +20291156 8 18341051826277802275 +20626108 58 18272078358213909930 +20645477 70 18266171923857775999 +20775438 99 17694467710512966023 +20775530 9 18336265643651624283 +21315759 227 18261666081978421819 +21452121 199 18336253545192637744 +21634736 98 18335990753297550450 +221357 26 18407758149364767423 +221490 88 18336552693437616187 +23379529 103 18056210076713730342 +235170 7 17313657243904712727 +23559900 14 18337659893515703457 +23596394 208 18187919625300498527 +238 59 18190186869695163602 +25222932 49 17697031810314858919 +2838139 119 15358845455547242014 +2871803 45 18336547230481750171 +3004659 81 18260542286457867695 +312423 11 18341620312808136435 +312425 83 17240479174297538799 +3737641 26 18192728932326686083 +4017518 198 16031803316052941938 +4280585 95 18190169088905351314 +46194498 28 17459190857946427655 +463206 1 18263369105035311227 +5486654 36 18337965497740022259 +59682541 52 18124851664892557423 +6433294 58 18337673147410882027 +6669772 16 17909836762627363124 +7471813 234 18337384929852098126 +7970288 3 18343017744563819087 +88748 71 18409452449290538627 +960060 61 18408597080852126831 +9709674 26 18336260236767690795 + +> +451.63 +9.77 +4.07 +1.13 +7.83 +1.14 +0.2 +-7.8 +3.09 +-2.44 +-0.62 +0.22 +-0.3 +-0.61 + +> +968.968 + +> +243.8 + +> +2 +5 +10 + +$$$$ +4886 + -OEChem-09031415243D + + 48 49 0 0 0 0 0 0 0999 V2000 + -7.7204 0.8426 0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5406 -1.5780 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9238 -0.8010 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8889 0.5531 0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7649 -0.4592 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5263 1.8754 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5844 0.5719 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1236 -0.4518 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8901 1.8276 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6976 -0.5407 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3218 -0.5325 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8160 -1.3850 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7059 0.7928 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4197 0.4281 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2853 2.1108 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4363 -0.6045 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5761 -1.9692 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5768 -0.9923 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8167 -0.4082 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9564 -1.7728 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5459 2.4930 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9061 -0.2505 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3382 -1.4628 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9071 2.6252 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6505 2.1841 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6760 0.5047 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0756 1.5222 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7970 -1.1621 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0412 -0.7460 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7990 1.6114 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3915 2.7954 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1471 -1.5282 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5819 -0.4354 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4171 -0.6963 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8702 0.4516 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4367 -0.0162 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5066 0.8548 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7044 1.2475 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6152 0.3033 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5449 2.9116 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5172 2.0298 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8857 -0.1604 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0980 -2.5780 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2648 0.1781 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5434 -2.2302 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3199 1.7274 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9448 3.4389 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3391 2.6158 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 43 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 +M END +> +4886 + +> +1 + +> +1 +57 +85 +3 +51 +101 +55 +90 +10 +56 +21 +33 +24 +77 +25 +63 +13 +62 +74 +12 +99 +34 +94 +97 +61 +30 +73 +39 +31 +67 +75 +98 +53 +29 +49 +47 +92 +100 +54 +37 +102 +36 +22 +18 +81 +40 +84 +48 +68 +32 +19 +43 +64 +83 +14 +65 +72 +8 +82 +87 +6 +46 +16 +50 +79 +69 +7 +88 +26 +20 +89 +15 +95 +78 +4 +76 +23 +17 +70 +58 +71 +2 +60 +66 +27 +59 +96 +38 +86 +42 +93 +11 +91 +35 +41 +52 +80 +45 +28 +44 +5 +9 + +> +21 +1 -0.56 +11 0.28 +12 0.08 +14 0.28 +16 -0.15 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.36 +20 -0.15 +3 -0.36 +4 -0.81 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +5 0.27 +6 0.27 +7 0.27 +8 0.28 +9 0.28 + +> +10.2 + +> +7 +1 1 acceptor +1 2 acceptor +1 21 hydrophobe +1 3 acceptor +1 4 cation +6 1 4 5 6 8 9 rings +6 12 16 17 18 19 20 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000131600000001 + +> +49.1473 + +> +35.522 + +> +10 15 17458344156746964084 +106641 1 18260551143402722403 +10693767 8 11455902330276810156 +11315181 36 18413388723405253753 +11408170 132 12607408806262842162 +11724838 91 18186240645401902231 +12236239 1 18411136896951729559 +12539745 222 12757410753971323022 +12592606 108 9367343734606129753 +12596602 18 18337111168546759747 +13533116 47 17459471048216869955 +13540713 4 14403752506731539878 +13540713 5 16011018638732503398 +13668630 136 11023817367199589637 +13685833 64 8646773292232842982 +14216079 64 9151181947993641584 +14251757 52 18343301470619415128 +14251764 18 18113900476537610029 +14428016 86 18411700998467731736 +14565420 104 18040432192550599986 +14849402 71 18410012177718190833 +14933364 13 18271808991034836903 +15183329 4 12319455476585583407 +15188451 53 11314303945516930222 +15475509 35 15285908093419858410 +15690457 1 11025795414382617544 +15706992 2 18335148630855004484 +15840311 113 18334860515779551492 +16126227 98 18409730698482767046 +16989713 51 16987144136680627359 +1768 124 11530474533124550336 +1768 4 18342464763592741657 +18643901 69 10951778485896229832 +19489759 90 12540702501389655327 +2026 5 8934735387421861840 +20281389 69 18260828176924196228 +20526848 3 18412546518055491404 +21095123 293 17632307727127463713 +21130935 74 18113620037039181347 +21304304 249 8646772205511782640 +21307412 95 12535347943527876868 +21585482 111 18262516983762051836 +21637258 2 8286204942272798518 +221357 26 13470403340498798267 +22224240 67 17676204688893158986 +24771293 8 18334295387639667644 +3014063 24 8935005871734711840 +33532 11 8502660298796059216 +4073 2 18408325501290863363 +4340502 62 16805606949529574402 +445580 126 18334570257647591144 +445580 37 16845298207301634937 +465052 167 11169913879808417450 +5104073 3 16009890487850613104 +5470011 282 14404906947007176816 +559249 180 8070022264828697305 +5718773 13 8862947178090269136 +5758199 1 18259985981019027514 +5937810 71 17346610642645349609 +59682541 35 17967537895711964473 +59682541 52 15769780178497429600 +59755656 215 12967133795732259525 +6438161 24 9583520902329649452 +9689198 14 18202568388700066476 + +> +409.58 +25.57 +2.26 +0.91 +1.23 +0.78 +-0.01 +21.93 +-3.45 +-2.61 +-0.59 +-0.29 +-0.15 +-0.5 + +> +821.291 + +> +242.3 + +> +2 +5 +10 + +$$$$ +4883 + -OEChem-09031415243D + + 41 41 0 1 0 0 0 0 0999 V2000 + -1.2918 -1.5990 -0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9549 -2.2941 -0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5774 1.1193 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3570 1.0289 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9174 -0.0534 0.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7430 0.0373 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5928 -1.3926 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4553 2.3769 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1738 -1.7232 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0927 3.3883 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5447 2.5252 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0062 -1.2164 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7128 -0.4893 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5696 -1.5596 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6067 -0.4418 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0232 -0.1009 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8799 -1.1712 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7954 0.6756 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1296 0.8902 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1425 0.1007 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7845 0.1936 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2843 -1.5619 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4893 2.5811 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9512 0.9387 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1369 -2.7646 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9063 -1.0610 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0624 3.2515 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1862 4.4121 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7577 3.2947 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9464 2.0298 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5374 2.1391 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4380 3.5833 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8753 -2.1008 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2602 -0.2214 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0507 -2.1536 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5216 0.4613 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3250 -1.4496 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2709 -0.3405 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9935 1.4707 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7976 1.4369 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5831 -0.0751 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 38 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 +M END +> +4883 + +> +0.8 + +> +1 +131 +78 +35 +137 +59 +122 +103 +108 +71 +94 +42 +123 +136 +87 +20 +22 +84 +134 +113 +86 +91 +95 +80 +105 +36 +132 +93 +118 +96 +100 +60 +46 +28 +115 +66 +140 +54 +138 +133 +139 +10 +143 +102 +57 +9 +88 +76 +111 +55 +85 +116 +97 +67 +58 +73 +65 +75 +124 +14 +120 +48 +101 +63 +109 +89 +110 +119 +128 +49 +79 +18 +27 +126 +56 +26 +70 +130 +112 +135 +99 +24 +98 +121 +47 +29 +127 +8 +7 +11 +142 +62 +92 +117 +2 +30 +34 +82 +41 +106 +15 +72 +51 +50 +77 +39 +129 +107 +25 +61 +81 +4 +19 +125 +69 +68 +52 +43 +32 +5 +104 +37 +141 +40 +144 +64 +16 +44 +6 +45 +53 +38 +33 +114 +31 +21 +23 +17 +90 +3 +12 +83 +74 +13 + +> +24 +1 -0.36 +12 0.08 +13 -0.15 +14 -0.15 +15 0.12 +16 -0.15 +17 -0.15 +18 0.57 +19 0.06 +2 -0.68 +24 0.36 +3 -0.57 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.37 +4 -0.9 +5 -0.55 +6 0.27 +7 0.28 +8 0.27 +9 0.28 + +> +8 + +> +9 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +1 5 donor +3 8 10 11 hydrophobe +6 12 13 14 15 16 17 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000131300000001 + +> +45.3987 + +> +45.675 + +> +10087517 78 18337667628921128228 +10615611 76 17896342305494335396 +10646746 165 18412826867697782672 +10670039 82 18334304171327588916 +10937287 8 17838059208999583017 +11796584 16 7997700804821295728 +12107183 9 17975968761790032978 +12390115 104 18335991900175066436 +12596602 18 17095526244055097144 +12916748 109 18337399326266067090 +12969540 114 16343696656250682058 +13965767 371 17609786292510228421 +13994607 96 18272079470990599037 +14251751 93 18413389843162934780 +14251757 17 17917427648933997448 +14251764 30 12246235776563244429 +14251764 75 17625269615490571161 +14739800 52 18268127882235173656 +15163728 17 18270418095787668366 +15209294 21 18186518787362236414 +17834072 32 18265052423336738029 +20603629 256 16444174331821490386 +20739085 24 17168707410760790362 +23402539 116 18340200916480433799 +235170 7 17417821650993620428 +23557571 272 18271810159392762823 +23559900 14 17914054192741702534 +25122255 55 11314575482229923344 +3268164 11 18130782386934931895 +441001 317 18411698798663748080 +6299153 45 18116141183189397914 +7808743 9 18342176614073426457 + +> +363.44 +10.96 +3 +1.21 +11.79 +1.91 +-0.02 +5.33 +0.19 +-4.77 +0.42 +0.1 +0.2 +-1.08 + +> +727.561 + +> +215.2 + +> +2 +5 +10 + +$$$$ +4855 + -OEChem-09031415243D + + 37 39 0 0 0 0 0 0 0999 V2000 + 2.5675 -2.3288 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8708 -1.3240 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2286 0.7734 -0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3196 -0.2715 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0989 1.4224 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1652 0.5729 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5762 -1.7773 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3943 0.8260 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6312 -0.6189 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9222 1.0447 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3342 -1.3113 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9615 -0.5040 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1741 0.3578 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6705 -0.9359 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5307 2.7495 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2441 -1.9649 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4563 1.1714 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1277 -1.1989 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0245 -0.0278 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3143 3.4615 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4846 -0.1162 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5509 0.9421 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0530 1.5278 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7634 -0.6856 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5106 -1.0576 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4859 1.8078 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8066 1.3566 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1445 -2.1813 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3814 -1.6350 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4025 2.7215 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2173 3.3529 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0648 -2.9937 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0507 2.0697 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2524 3.5576 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3955 2.9199 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0833 4.4669 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8469 -1.4213 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 2 0 0 0 0 + 2 21 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 +M END +> +4855 + +> +0.6 + +> +1 +4 +3 +2 + +> +21 +1 -0.57 +10 0.37 +11 0.37 +12 0.72 +13 0.41 +14 0.09 +15 0.37 +16 0.16 +17 -0.05 +18 0.47 +19 0.03 +2 -0.65 +21 0.71 +3 -0.57 +32 0.15 +33 0.15 +37 0.5 +4 -0.84 +5 -0.57 +6 -0.62 +7 -0.62 + +> +4 + +> +9 +1 1 acceptor +1 19 anion +1 2 acceptor +1 3 acceptor +3 2 3 21 anion +4 4 6 7 12 cation +5 4 8 9 10 11 rings +6 5 13 14 17 18 19 rings +6 6 7 12 13 14 16 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012F700000001 + +> +62.5194 + +> +46.095 + +> +10366900 7 17312816109214519145 +10688039 33 18040997306397567309 +10906281 52 18338254720626724840 +10967382 1 18411982463841612490 +11471102 20 18412824685474802543 +12011746 2 18342461439103028540 +12293681 4 18113627785006682761 +12507557 5 18411702097731387921 +13140716 1 18195803204948808168 +13533116 47 13757806884338419860 +13862211 1 18412539907689535114 +14170010 4 18412542141689564737 +14341114 176 18412553111136129163 +14790565 3 18410863195734287140 +15081414 286 18341903956448042917 +15099037 51 18411699902412301303 +15196674 1 18411982442398573955 +1601671 61 18412826880187097620 +18785283 64 18117284872255083725 +200 152 17988923379676481531 +20671657 1 18194124242441395797 +21267235 1 18413116056040462331 +21279426 13 18268148647679070357 +21285901 2 18200040534131803908 +21421861 104 17898567575405575842 +21641784 216 18041295265822913492 +21709351 56 18411129273748328261 +221490 88 18264775544080224059 +23402539 116 18272081695345489887 +23402655 69 18273211976530378983 +23559900 14 18339072813486937593 +3004659 81 18260831475955224398 +335352 9 18412262852207454399 +34934 24 18412539929570579478 +350125 39 18266745869070120711 +3545911 37 18413671323040962299 +4072396 5 18340758274481140754 +4214541 1 18411981365126582755 +4340502 62 16950004724873084794 +5104073 3 18341049717733905323 +537710 114 18411142441722548364 +59755656 215 18340493257946001478 +6138700 20 18339362963934102190 +7364860 26 18268992175045920385 +7495541 125 18041568047859052003 +7832392 63 18270112542966067118 +9709674 26 18264209295771514315 +9981440 41 17185588560215873313 + +> +394.64 +10.63 +2.73 +0.67 +5.57 +1.86 +0.02 +-1.83 +-0.49 +-0.88 +0.41 +-0.03 +0.15 +-0.1 + +> +852.435 + +> +215.2 + +> +2 +5 +10 + +$$$$ +4850 + -OEChem-09031415243D + + 40 43 0 0 0 0 0 0 0999 V2000 + -4.2522 1.6747 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7313 1.2667 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0725 -1.2699 0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5871 -0.3062 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0188 1.5054 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9150 -0.5980 0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2239 -0.3339 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0785 -2.1527 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4405 0.5331 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3227 -1.3460 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2677 -2.0545 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4780 -1.1802 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8825 0.2174 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7229 -0.1483 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3304 -1.4260 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8440 0.6257 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6887 0.3927 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4589 -0.6272 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4482 2.0763 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2809 1.9781 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1495 -0.0609 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3955 1.2336 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6021 0.3566 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4148 -0.8814 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2897 -2.7542 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8604 -2.8499 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6624 1.1432 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2082 1.2148 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1879 -0.8770 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1561 -2.0533 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4907 -2.7387 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0999 -2.6763 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0800 0.0475 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1281 -2.2367 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1270 -0.8077 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3348 3.1187 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2970 2.0098 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3746 3.0062 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9631 -0.7220 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3968 1.6384 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 13 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 +M END +> +4850 + +> +0.8 + +> +1 +13 +18 +19 +9 +5 +4 +12 +8 +14 +10 +7 +15 +6 +17 +16 +3 +11 +22 +2 +21 +20 + +> +28 +1 -0.36 +10 0.37 +11 0.41 +12 -0.14 +13 0.72 +14 -0.15 +15 -0.15 +16 0.08 +17 0.08 +18 -0.15 +19 0.56 +2 -0.36 +20 0.16 +21 0.16 +22 -0.15 +3 -0.81 +33 0.15 +34 0.15 +35 0.15 +38 0.15 +39 0.15 +4 -0.84 +40 0.15 +5 -0.62 +6 -0.62 +7 0.27 +8 0.27 +9 0.37 + +> +4.8 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 cation +1 5 acceptor +4 4 5 6 13 cation +5 1 2 16 17 19 rings +6 12 14 15 16 17 18 rings +6 3 4 7 8 9 10 rings +6 5 6 13 20 21 22 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012F200000001 + +> +65.7055 + +> +45.828 + +> +10 15 17240489129826222481 +10906281 52 18042136487371339526 +11089746 13 18342171189756201248 +117890 112 18413107282102518252 +12236239 1 18412259532192732302 +12596602 18 17822012008252696369 +12788726 201 17845939502881750353 +13073987 5 18335702805789385058 +13103583 49 11674872265032850375 +13167372 99 18410573968631205376 +13177829 73 18413107256037419416 +13288520 33 9223231849681527003 +13583140 156 14490740308415868967 +13631057 29 18263639748896454515 +13785724 45 17903067838514023786 +14739800 52 18129922568989535960 +14790565 3 18334297595527105436 +15183329 4 18343023272802919686 +15348495 7 15792021120556517440 +15716309 27 8935003676526193948 +17349148 13 11455897983463418190 +17780758 139 11818987487821599599 +17870717 6 15769774663437258815 +18222031 100 11455891334848977006 +18608769 82 18339365288012491731 +18643901 69 15697709424742653837 +19427546 20 18343294895567869327 +19489759 90 17561365097254741454 +19784866 240 10375865282294547019 +20281389 69 18113897160791533716 +20511986 3 18341035368089815456 +21150785 3 10447642535627959928 +21315759 148 13695862606800647944 +22950370 63 8790891782864450766 +23198884 109 18060137643774052335 +23402539 116 18201717366615667692 +23402655 69 18342174483869627214 +23559900 14 16845281761328591571 +270888 7 18339644430600342817 +2767999 5 18410007745585695888 +2838139 119 18342174483648204488 +293599 30 18334295383597653870 +3472631 163 18272090466243792813 +34797466 226 16701462398089760556 +397830 11 13407083660246002844 +441001 317 18343301500262050059 +465052 167 7853579015697132816 +474 4 18334856087351946275 +5104073 3 17822567330771318506 +543368 44 18412823607923327369 +6299153 45 18267303141071567498 +6328613 192 18336271249301649924 +633830 44 18409730655707635430 +636775 72 18270396222111132648 +7062679 6 18412830178780373540 +76465 3 9439402423718124483 +7970288 3 9511454511798331153 + +> +421.09 +15.99 +2.14 +1.04 +9.71 +0.08 +-0.04 +9.88 +-1.06 +-0.69 +0.27 +-0.99 +-0.03 +-1.79 + +> +917.409 + +> +227.6 + +> +2 +5 +10 + +$$$$ +4849 + -OEChem-09031415243D + + 43 45 0 0 0 0 0 0 0999 V2000 + -0.4451 -2.8833 -0.8600 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0999 -0.3220 -1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5941 -3.7105 -1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6620 -2.7635 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4886 1.6283 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0059 -0.5822 0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1812 2.2597 -0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1672 -3.3761 0.6564 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0633 3.4591 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2676 2.3773 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3425 4.2365 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6466 3.8555 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6314 1.1531 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1858 -0.1656 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9792 1.2688 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0203 -1.2760 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8136 0.1586 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3341 -1.1139 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1835 0.3275 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0732 -0.5394 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7083 -0.5886 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3886 -0.7021 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6900 -0.8071 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3702 -0.9207 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0209 -0.9732 1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0081 3.2238 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8133 4.0433 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9670 2.0866 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1524 1.8183 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1526 3.8942 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2207 5.3141 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0078 4.4312 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6894 4.0337 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3485 2.2653 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9855 -1.9771 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3600 -4.0907 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1863 -3.4653 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6975 -0.4639 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6617 -0.6613 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4192 -0.8472 3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4065 -1.0500 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4140 1.7314 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7853 -1.1433 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 20 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 42 1 0 0 0 0 + 6 19 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 39 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 40 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 41 1 0 0 0 0 + 25 43 1 0 0 0 0 +M END +> +4849 + +> +0.8 + +> +1 +6 +3 +4 +2 +5 + +> +33 +1 1.45 +10 0.37 +13 0.1 +14 0.08 +15 -0.15 +16 -0.01 +17 0.09 +18 -0.15 +19 0.63 +2 -0.17 +20 0.08 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.65 +34 0.15 +35 0.15 +36 0.42 +37 0.42 +38 0.15 +39 0.15 +4 -0.65 +40 0.15 +41 0.15 +42 0.5 +43 0.15 +5 -0.65 +6 -0.57 +7 -0.84 +8 -0.98 +9 0.37 + +> +6 + +> +11 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +1 8 donor +3 5 6 19 anion +5 7 9 10 11 12 rings +6 13 14 15 16 17 18 rings +6 20 21 22 23 24 25 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012F100000001 + +> +79.8836 + +> +55.909 + +> +10162869 55 18342457003689624457 +10165383 225 17917426472197061650 +107951 10 17103440666644690652 +1100329 8 18338240482446115658 +11578080 2 17461127084679447452 +12553582 1 18335691733305504522 +12633257 1 18189071866716456835 +12788726 201 18188494545649351896 +13140716 1 18338525256648741355 +133893 2 17463662627386758264 +13583140 156 17749379404204305659 +14022347 108 18336842896241780350 +14178342 30 18198915716904989577 +14223421 5 17692249638427511266 +14713325 29 17762062034734075102 +14787075 74 17749116594991803568 +14790565 3 18339940237429655364 +14943834 7 17979064208753924135 +14955137 171 18336840731103399027 +15475509 35 17168444739250895745 +15513586 35 16323075435915414352 +1601671 61 18338524014970896873 +16945 1 18200861881928464086 +17980427 23 17916289696863332796 +19319366 153 17749962158468096210 +20028762 73 18130786819795628895 +20600515 1 18343863320850283484 +20723712 36 18340775857660356737 +20739085 24 17981913855642169699 +20905425 154 17693946597312618020 +21033648 29 17917418788194413153 +21421861 104 17832422377460096155 +22182313 1 17978232656336722285 +229495 10 17458615731639415934 +23366157 5 17970066862091395933 +23419403 2 16474234056174969916 +23558518 356 17397838250597609836 +23598288 3 17680680676270579810 +25147074 1 18126000714097923415 +2748010 2 17907300953525953575 +34934 24 18335989782735051596 +394222 165 18118140270626456993 +465052 167 18114473314023094891 +484985 159 14569246259299706754 +5104073 3 18192171454773153457 +5265222 85 18270683061881719510 +59554788 170 18125727781616479470 +59554788 191 18334854970666023045 +7097593 13 18265042716525623616 +81228 2 17982693585306238294 +90316 7 18264184960164516088 +9981440 41 16971337260865794856 + +> +479.03 +6.56 +4.88 +1.55 +3.46 +3.17 +-0.23 +-1.31 +-3.75 +-1.17 +1.78 +-0.91 +-0.48 +-1.54 + +> +1027.311 + +> +264.8 + +> +2 +5 +10 + +$$$$ +4848 + -OEChem-09031415243D + + 47 50 0 0 0 0 0 0 0999 V2000 + 1.0224 -1.3931 1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3065 1.3803 -2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8516 0.2604 0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2568 -0.1027 -0.9398 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7316 -0.1584 0.5209 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6346 -0.5525 -1.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4506 -2.2860 1.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8530 -0.5608 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8661 1.3172 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2412 -1.1588 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2544 0.7191 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5276 0.8316 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5806 -0.6749 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5759 -0.3389 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3762 1.1124 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6023 -1.2924 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1355 1.5540 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4975 -1.4380 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2615 1.9615 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3175 0.7808 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7322 2.8283 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2312 -2.6319 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8629 3.2203 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5964 3.6564 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0969 -3.6275 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1961 -3.4064 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5570 0.0433 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1603 -1.4066 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8997 1.8831 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6193 2.0277 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2084 -1.7210 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4875 -1.8718 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5654 0.1283 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9702 1.5430 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5276 1.3952 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2284 1.4893 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5891 -1.2498 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8997 -1.3349 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3275 0.1186 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7161 1.6393 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0545 -0.9482 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3186 3.1879 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9191 -2.7938 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7602 3.8532 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0668 4.6349 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6679 -4.5461 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0333 -4.1466 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 2 0 0 0 0 + 2 20 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 41 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 26 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 18 2 0 0 0 0 + 17 20 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 40 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 47 1 0 0 0 0 +M END +> +4848 + +> +0.8 + +> +1 +22 +23 +12 +8 +20 +11 +10 +14 +17 +19 +16 +3 +6 +4 +9 +21 +7 +15 +5 +18 +13 +2 + +> +34 +1 -0.57 +10 0.27 +11 0.27 +12 0.33 +13 0.27 +14 0.57 +15 0.12 +16 0.43 +17 0.09 +18 0.12 +19 -0.15 +2 -0.57 +20 0.54 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.16 +3 -0.81 +4 -0.81 +40 0.15 +41 0.37 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +5 -0.29 +6 -0.55 +7 -0.62 +8 0.27 +9 0.27 + +> +4.6 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 cation +1 4 cation +1 6 donor +1 7 acceptor +6 15 17 19 21 23 24 rings +6 3 4 8 9 10 11 rings +6 7 16 18 22 25 26 rings +7 5 6 15 16 17 18 20 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000012F000000001 + +> +121.2803 + +> +50.781 + +> +10254770 206 17256251441667786350 +10764073 3 16768499471848779251 +107951 10 18127698127917273477 +11578080 2 14324764647779467889 +121448 382 17894344510320374322 +12156800 1 17766046875289531557 +12173636 292 18265896856698425601 +12788726 201 18411125931894883443 +13583140 156 12757440487876645892 +13994607 96 15430039833444857172 +14114211 68 18045196282012759031 +14347332 77 18410008858220011834 +14713325 29 18342185452941898510 +14955137 171 17975151026103494747 +15463212 79 18189613847990685568 +16994733 274 14997099472772855231 +1813 80 17770241644882163063 +21756936 100 18198629834727902624 +22393880 68 18341335509812319118 +22907989 373 18409734001391687412 +23557571 272 18337945813540868312 +23559900 14 18342166809042774312 +266924 78 17469863503853532901 +2748010 2 16961504749580917427 +283562 15 18261956365969974010 +3380486 145 17690004857002111306 +394222 165 17028498714626169953 +4058900 60 17834681500678752897 +437815 12 18197776807595500351 +44062 13 18271538498648334742 +460360 51 17822564998472708178 +469060 322 17023199240004363625 +4921388 177 18411139121475471348 +4938544 92 8935001439407603278 +497634 4 18260839228033499836 +531348 171 17677043543783659114 +53917941 68 18337667504134779872 +57262259 84 18339644550442189075 +59755656 520 18265338317470552528 +621550 5 17972601271248828731 +70251023 43 17487877098766144093 +7399639 24 17914046758305755152 + +> +498.42 +9.61 +4.21 +1.81 +22.45 +0.14 +0.77 +1.81 +3.69 +-7.05 +-1.42 +-1.15 +-0.36 +0.85 + +> +1085.303 + +> +269 + +> +2 +5 +10 + +$$$$ +4847 + -OEChem-09031415243D + + 53 56 0 0 0 0 0 0 0999 V2000 + -8.2350 -1.5455 1.8496 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2157 -0.8428 -1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9040 -1.0217 -1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4882 1.4852 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9136 -0.8773 -0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3046 1.0067 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2654 1.3818 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9038 1.7307 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0796 1.5917 -1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5645 1.1334 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7819 0.9863 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7918 0.9573 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7710 -0.0276 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9126 1.4175 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2392 0.8922 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9625 -0.4326 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0789 1.5035 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6565 -0.4263 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9147 0.5173 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0681 -1.7425 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6808 -0.1275 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7494 2.8103 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0299 0.1381 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1833 -2.1219 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3894 -2.0877 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1644 -1.1816 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0108 -0.6843 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5823 -2.5800 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4141 -1.8526 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0604 2.0464 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8311 2.8245 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6725 1.4335 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9290 2.6725 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2855 1.1931 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6596 0.0438 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3323 1.5267 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0266 1.2897 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8241 -0.1094 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7661 -0.1393 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9848 1.3266 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9320 2.5133 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7907 1.0943 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8556 1.5471 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3092 -2.4829 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3888 3.6062 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7094 3.1220 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9310 2.7327 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7960 0.8686 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2876 -3.1489 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7547 -2.6305 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6257 -0.1228 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9409 -3.5241 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3756 -2.2753 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 18 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 21 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 22 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 44 1 0 0 0 0 + 21 27 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 26 2 0 0 0 0 + 23 48 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 50 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 51 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 53 1 0 0 0 0 +M END +> +4847 + +> +0.8 + +> +1 +211 +20 +151 +114 +191 +25 +126 +105 +136 +132 +73 +169 +173 +196 +104 +153 +185 +10 +3 +127 +202 +123 +183 +70 +137 +60 +26 +170 +209 +158 +57 +92 +214 +65 +157 +120 +52 +106 +31 +124 +87 +140 +174 +93 +58 +5 +184 +201 +216 +4 +150 +64 +37 +54 +119 +203 +7 +138 +61 +38 +208 +141 +63 +148 +125 +39 +189 +194 +33 +101 +109 +199 +161 +44 +154 +43 +122 +15 +182 +36 +147 +116 +50 +40 +205 +47 +62 +179 +215 +206 +219 +180 +53 +178 +177 +165 +111 +21 +198 +108 +166 +193 +181 +68 +75 +200 +23 +96 +51 +149 +128 +17 +56 +143 +167 +49 +102 +144 +175 +95 +162 +94 +204 +163 +32 +67 +103 +83 +107 +112 +188 +78 +19 +186 +99 +14 +85 +133 +115 +89 +46 +220 +192 +9 +156 +77 +13 +22 +187 +172 +98 +74 +152 +12 +217 +66 +42 +164 +130 +131 +145 +135 +30 +100 +142 +81 +90 +139 +97 +69 +210 +84 +76 +45 +41 +110 +121 +79 +118 +195 +86 +134 +113 +168 +34 +11 +117 +27 +6 +197 +160 +18 +59 +48 +213 +155 +71 +8 +171 +212 +129 +91 +35 +82 +29 +2 +24 +218 +55 +207 +88 +72 +28 +80 +159 +176 +146 +16 +190 + +> +35 +1 -0.19 +10 0.27 +11 0.27 +12 0.27 +13 0.42 +14 0.14 +15 -0.12 +16 0.09 +17 0.03 +18 0.62 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.5 +22 0.14 +23 -0.15 +24 -0.15 +25 -0.04 +26 0.19 +27 -0.14 +28 -0.15 +29 -0.15 +3 -0.57 +4 -0.81 +43 0.15 +44 0.15 +48 0.15 +49 0.15 +5 -0.23 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +6 -0.62 +7 0.06 + +> +6.2 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 cation +6 16 19 20 23 24 26 rings +6 4 7 8 9 10 11 rings +6 5 21 25 27 28 29 rings +6 5 6 15 17 18 21 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000012EF00000001 + +> +69.973 + +> +35.555 + +> +10 15 16845574222757902561 +10029044 110 13038644899561708627 +10066227 112 8935000377838453234 +10280341 67 13470146025647077859 +10554248 39 11891600300861559168 +11135609 12 18411417319576614958 +11386260 185 11386364808584529674 +11387372 6 18114466781789930827 +11991303 11 13695876964839669225 +12166972 35 17458064871924389932 +12342043 65 18408036299825891996 +12616971 3 17203319035796328332 +12778500 126 13039189174674709046 +13533116 47 18343300396772265096 +13668630 136 17748825211171956984 +13673619 4 18259703406689094373 +13685833 64 18410009914770793240 +13782708 43 18333445430865153600 +13911987 19 12685091484645148341 +14294032 229 16372117794963300373 +14400156 162 18412553102810075835 +14420673 8 18260271871960804803 +14556957 393 14273740594837398535 +14767858 380 14851602185273690121 +14931854 50 12179842784172539878 +15350500 55 10231745696378291594 +15352257 5 18408041818478844802 +15419008 91 18115003277995375452 +15510800 12 17895205428014912347 +15721738 202 17989203716624262810 +16110190 28 17988640835105429439 +16992779 147 17558820935155710112 +18335252 98 18261113015134956824 +18608769 82 18187082866839913290 +19377110 9 16702021972193411528 +20105231 36 17775290457012953334 +2026 5 18187363225595041635 +21150785 3 13262399951079763208 +21344244 181 18114185254255157410 +21424621 283 12103850051162166237 +21623969 137 18131634477964988334 +21781051 124 16950576505558822323 +21781055 127 15123244247162434456 +21792934 111 18060414690998729273 +21814621 53 18412538821648645401 +2303208 19 18260823800031034557 +23522609 53 16916226739926067897 +25122255 55 18261115183560529258 +2838139 119 8718288852723886735 +3178227 256 18202280304275108654 +3383291 50 18186803608277617051 +392239 28 17775000206484217535 +404807 78 17167874088168333794 +439807 62 18335140864662459842 +4461854 278 17418092110065708310 +465052 167 18272365340293281516 +504579 68 13623532350847845872 +5104073 3 17917430895681281800 +58083652 198 17774992510446668217 +5937810 71 8790621299543338283 +6009941 240 18338796703004117741 +8863177 126 18410290333038025094 +9831232 110 18187647964229321758 +999808 66 18408323281013719727 + +> +562.85 +23.62 +2.57 +1.52 +5.2 +0.3 +-0.25 +16.94 +9.07 +-1.8 +0.39 +1 +-0.19 +2.74 + +> +1220.646 + +> +307.2 + +> +2 +5 +10 + +$$$$ +4843 + -OEChem-09031415243D + + 20 20 0 0 0 0 0 0 0999 V2000 + -0.9783 -2.0049 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7567 -0.5514 -1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3184 0.2542 0.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2603 0.4805 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8520 1.5146 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3354 1.2329 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3972 -0.2503 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1692 -0.8170 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0192 0.1496 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0142 -0.0082 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3953 1.7551 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6465 2.3109 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8245 1.8658 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8317 1.4028 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3132 -0.4139 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3067 -0.7198 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2299 1.0330 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0836 -0.7458 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0307 0.4279 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4587 0.9080 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 10 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 +M END +> +4843 + +> +0.6 + +> +1 +4 +5 +2 +3 + +> +11 +1 -0.57 +10 0.57 +19 0.37 +2 -0.57 +20 0.37 +3 -0.66 +4 -0.8 +5 0.3 +7 0.06 +8 0.57 +9 0.36 + +> +2.8 + +> +4 +1 1 acceptor +1 2 acceptor +1 4 donor +5 3 5 6 7 8 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000012EB00000001 + +> +15.9798 + +> +20.297 + +> +12716758 59 18410013212989230562 +12897270 3 18342741836122231476 +15775835 57 17822569408802603828 +16714656 1 18408040706377428281 +18534176 82 18411422851320516310 +19837323 101 18336837381271475345 +20201158 50 17989204832840661182 +20871998 184 18270966872238665239 +21040471 1 18336256834831559657 +21293036 1 18335409188960902837 +23235685 24 18410286982763035045 +23402539 116 18339625798361916709 +23552423 10 18046054969980965915 +29004967 10 16702297949269085136 +369184 2 18409448076675837968 +5084963 1 18271804558317376969 + +> +184.09 +3.86 +1.45 +0.87 +1.94 +0.28 +0.07 +-0.66 +0.55 +-0.82 +-0.1 +0.25 +0.07 +0.19 + +> +368.22 + +> +110 + +> +2 +5 +10 + +$$$$ +4839 + -OEChem-09031415243D + + 49 51 0 1 0 0 0 0 0999 V2000 + 0.8683 1.0198 -0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2738 -0.8509 -1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2365 -0.5030 -0.0086 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2556 0.8420 -0.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9892 2.1264 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7864 -0.3499 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4959 1.9314 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9533 0.7059 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7191 -1.6726 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1953 -1.9159 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1147 -0.1056 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0581 -0.0436 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9659 1.1570 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9610 -1.3612 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6096 1.5080 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0271 -1.3338 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0673 1.9103 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6346 -2.4858 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3897 2.6643 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8023 -2.4833 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8473 3.0665 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4097 -3.6354 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5085 3.4435 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4936 -3.6341 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3907 0.6646 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7214 2.4245 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6617 2.9490 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5232 -0.2306 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2943 -1.2717 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7757 1.8137 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0108 2.8255 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0297 0.6181 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8098 0.8865 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5454 -1.5778 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1718 -2.5612 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6338 -0.1723 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4278 -1.8787 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8383 -1.2057 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4709 -2.9139 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5233 0.9066 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2842 -0.4677 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5777 1.6320 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7910 -2.4975 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9050 2.9575 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6430 -2.4845 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9433 3.6713 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1686 -4.5319 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1168 4.3431 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0961 -4.5296 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 36 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 +M END +> +4839 + +> +0.8 + +> +1 +114 +152 +97 +243 +20 +167 +121 +169 +26 +78 +19 +237 +185 +113 +28 +119 +170 +36 +151 +23 +293 +131 +118 +273 +159 +12 +163 +147 +158 +184 +196 +146 +70 +199 +18 +10 +230 +215 +259 +71 +282 +177 +287 +52 +73 +270 +61 +226 +207 +143 +248 +99 +100 +40 +262 +150 +271 +94 +247 +66 +98 +242 +281 +190 +266 +161 +64 +171 +129 +15 +213 +14 +22 +179 +263 +227 +200 +192 +211 +84 +284 +206 +63 +17 +267 +65 +62 +210 +87 +44 +45 +104 +68 +186 +234 +180 +85 +102 +239 +160 +182 +89 +11 +101 +79 +27 +7 +256 +187 +261 +166 +201 +53 +249 +275 +280 +6 +258 +103 +120 +80 +253 +8 +82 +157 +202 +228 +58 +3 +123 +260 +108 +292 +81 +209 +231 +217 +153 +254 +74 +145 +198 +5 +88 +29 +164 +286 +9 +48 +117 +72 +283 +175 +274 +174 +252 +31 +212 +290 +195 +229 +24 +189 +277 +238 +57 +188 +138 +268 +46 +75 +135 +125 +38 +244 +111 +154 +191 +181 +130 +136 +86 +77 +219 +291 +47 +250 +105 +39 +193 +60 +149 +34 +13 +222 +141 +205 +59 +223 +245 +137 +216 +288 +69 +172 +55 +257 +25 +106 +41 +246 +35 +204 +21 +168 +251 +183 +90 +162 +178 +56 +203 +49 +235 +33 +272 +92 +115 +276 +156 +37 +67 +116 +126 +289 +265 +107 +32 +140 +294 +224 +233 +132 +148 +96 +93 +110 +50 +220 +221 +95 +269 +43 +240 +112 +127 +83 +214 +285 +278 +236 +91 +197 +51 +133 +124 +128 +109 +54 +255 +42 +279 +225 +208 +139 +134 +165 +264 +241 +144 +30 +16 +122 +218 +142 +155 +2 +76 +176 +4 +194 +232 +173 + +> +31 +1 -0.43 +11 0.35 +12 0.66 +13 -0.14 +14 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.81 +4 0.28 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +6 0.27 +8 0.27 +9 0.27 + +> +7.2 + +> +5 +1 2 acceptor +1 3 cation +6 13 15 17 19 21 23 rings +6 14 16 18 20 22 24 rings +6 3 4 5 6 7 8 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012E700000001 + +> +57.4455 + +> +25.373 + +> +10366900 7 18122630719575078840 +10670039 82 18049177849841293412 +1100329 8 17977663113165987202 +11036077 51 18338797814988580291 +11045515 52 17973720565659221229 +11101153 10 17977394059694055036 +11265709 11 18050296057181022451 +11405975 8 18411418380766022008 +11552529 35 18412546547988387304 +12107183 9 18193556658507808642 +12160290 23 18123783978476253257 +12633257 1 18337110038991518036 +12643181 29 18124599683404117894 +12788726 201 18337943601738576643 +12892183 10 18270394023013204996 +13004483 165 18268708497093878183 +13134695 92 17694500756164362119 +13140716 1 18341612599310837800 +13149001 5 17411095792538236423 +13533116 47 18337387266108637250 +13583140 156 17604436171834618761 +13631057 29 18195249043041994436 +14251740 79 18336815430004952855 +14866123 147 18336542703407457083 +14955137 171 17329726323082785635 +15042514 8 18336552707108638123 +15250474 111 18334289873508365978 +15420108 30 17905038154327708577 +15842332 3 17969524742998158676 +16728300 4 17172640255972664001 +17492 89 18337107973149587618 +19141452 34 18263643970637406828 +20286276 3 18409454704543527204 +20600515 1 17767710590827320463 +21033648 144 18339348704843412900 +21033648 29 18121202204773720256 +21065198 48 18411701015373346276 +21478907 32 18337109089740539507 +21703447 108 18196359532595571616 +23402539 116 18268991054634300375 +23558518 356 18261402177691469402 +23559900 14 18263914609052875150 +23598288 3 18272085015471267374 +23622692 118 18410849997425919414 +255183 313 18270697385296081713 +283562 15 18337950207319260251 +312423 11 18335427910749602980 +38695281 34 17977100159223287473 +5104073 3 18341323445254102648 +532947 4 17762619486491223119 +53777708 50 18335708281941272084 +5486654 36 18259990357859883858 +56633871 153 17975685100891532210 +5924683 9 18411696608204079314 +59755656 520 18338793391267542501 +7097593 13 18333734594128794512 +7164475 11 18336827610157540916 +79837 15 18269561533296139537 +81228 2 18267607839009988295 +9709674 26 18411985767099212038 +9981440 41 17131266827356810263 + +> +477.19 +10.85 +4.73 +1.15 +18.16 +1.07 +-0.1 +2.05 +-1.44 +-6.53 +-0.49 +-0.76 +-0.22 +-1.47 + +> +1012.331 + +> +264.8 + +> +2 +5 +10 + +$$$$ +4832 + -OEChem-09031415243D + + 54 56 0 1 0 0 0 0 0999 V2000 + 1.0094 -0.2796 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7019 -0.4546 1.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4716 -1.8091 -1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0360 -0.3257 0.3271 N 0 3 1 0 0 0 0 0 0 0 0 0 + 3.3390 -0.0451 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1958 -1.8295 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0483 -0.8396 -1.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8682 -2.5646 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2157 -2.3248 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4416 0.2937 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3134 0.3440 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3198 1.7785 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2258 -0.8636 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2569 -0.1439 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6747 -0.7086 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2540 1.3718 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3549 -0.5391 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4167 2.1892 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2144 -1.3635 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0891 1.8593 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6471 -1.0532 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4145 3.5709 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5066 -1.8778 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0868 3.2408 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2229 -1.7226 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2495 4.0967 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0528 -0.3093 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1043 1.0225 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6345 -1.9623 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9035 -2.2039 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7474 -0.7202 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1819 -2.2855 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0526 -3.6390 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8777 -2.7461 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3138 -2.9333 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9442 0.0940 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9949 -0.2046 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4284 -0.2389 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9840 0.3717 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9892 1.3471 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3307 2.2056 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9145 2.0185 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7690 2.3294 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0973 0.0835 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9251 -0.0455 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5615 1.8013 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6894 -1.5022 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9571 1.2156 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2030 -0.9375 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5446 4.2373 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9556 -2.3991 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9575 3.6505 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2285 -2.1242 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2483 5.1724 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 44 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 47 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 48 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 49 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 50 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 54 1 0 0 0 0 +M CHG 1 4 1 +M END +> +4832 + +> +0.8 + +> +2 +125 +336 +421 +166 +301 +130 +63 +163 +498 +478 +360 +337 +416 +394 +473 +410 +279 +65 +261 +151 +316 +334 +122 +328 +41 +93 +408 +321 +118 +388 +395 +218 +369 +272 +359 +387 +190 +482 +220 +84 +355 +274 +303 +142 +127 +487 +101 +126 +458 +486 +52 +178 +24 +222 +250 +260 +145 +352 +401 +12 +324 +445 +56 +136 +293 +358 +23 +226 +174 +45 +161 +89 +214 +51 +449 +397 +318 +211 +364 +203 +488 +414 +431 +379 +212 +236 +181 +15 +36 +32 +43 +248 +224 +225 +382 +257 +323 +140 +349 +429 +459 +46 +179 +277 +306 +322 +430 +391 +238 +483 +393 +149 +76 +302 +406 +217 +39 +426 +425 +165 +373 +180 +113 +420 +305 +171 +390 +168 +207 +234 +98 +427 +366 +315 +50 +30 +398 +494 +489 +259 +183 +135 +462 +172 +287 +5 +177 +108 +404 +150 +210 +227 +422 +9 +249 +244 +490 +103 +94 +407 +484 +85 +197 +62 +403 +455 +120 +81 +267 +201 +264 +38 +139 +49 +208 +417 +466 +40 +368 +107 +219 +77 +92 +418 +115 +480 +82 +263 +215 +370 +213 +367 +485 +144 +457 +192 +191 +347 +265 +21 +152 +297 +28 +493 +78 +14 +280 +6 +433 +463 +1 +434 +156 +11 +255 +365 +338 +16 +194 +381 +8 +361 +124 +64 +320 +253 +413 +173 +442 +309 +186 +311 +345 +454 +423 +450 +27 +444 +335 +61 +436 +184 +229 +164 +216 +114 +158 +102 +332 +148 +308 +129 +69 +363 +439 +377 +343 +60 +500 +223 +47 +245 +48 +481 +392 +80 +460 +491 +495 +384 +235 +317 +110 +341 +221 +128 +492 +58 +419 +374 +29 +83 +3 +296 +456 +87 +262 +91 +289 +182 +300 +465 +170 +26 +167 +451 +86 +310 +298 +54 +281 +123 +435 +200 +378 +232 +331 +333 +79 +380 +252 +96 +53 +273 +59 +104 +385 +295 +66 +464 +282 +71 +278 +121 +35 +294 +90 +75 +105 +189 +134 +138 +99 +461 +268 +477 +344 +33 +475 +70 +441 +476 +353 +474 +299 +269 +73 +20 +196 +176 +57 +175 +202 +42 +479 +256 +237 +470 +254 +258 +147 +157 +4 +402 +162 +330 +169 +499 +31 +141 +275 +116 +131 +204 +312 +288 +452 +228 +497 +233 +44 +187 +67 +185 +440 +468 +412 +292 +155 +448 +137 +396 +307 +17 +100 +117 +284 +276 +362 +106 +159 +243 +496 +428 +55 +314 +327 +326 +286 +153 +339 +19 +143 +193 +13 +88 +342 +346 +424 +325 +432 +247 +266 +383 +386 +290 +270 +209 +251 +376 +25 +319 +231 +246 +350 +198 +453 +304 +195 +37 +188 +132 +329 +467 +242 +199 +160 +438 +97 +240 +68 +133 +437 +357 +405 +356 +469 +472 +34 +283 +271 +415 +372 +10 +7 +400 +313 +239 +112 +409 +119 +22 +146 +446 +411 +95 +72 +285 +371 +154 +375 +291 +443 +205 +74 +206 +471 +111 +230 +351 +348 +399 +18 +340 +354 +447 +109 +241 +389 + +> +34 +1 -0.43 +10 0.5 +11 0.5 +13 0.66 +14 0.63 +15 -0.14 +16 -0.14 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +3 -0.57 +4 -1.01 +44 0.4 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.5 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +6 0.5 +7 0.28 + +> +7.2 + +> +7 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +6 15 17 19 21 23 25 rings +6 16 18 20 22 24 26 rings +6 4 5 6 7 8 9 rings + +> +26 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012E000000002 + +> +86.0158 + +> +35.522 + +> +10366900 7 18409173225129762610 +10670039 82 18337971038723023236 +10930396 42 18049971636778951312 +1100329 8 17979641456864464028 +11045515 52 18334293189022327277 +11101153 10 18336558183234268756 +11578080 2 16914846672723605065 +11595378 159 18412827967220232910 +12403814 3 18201433666756441247 +12422481 6 18055097392742400345 +12516196 113 18337392738039514115 +12553582 1 18265921166339882607 +12596602 18 17386277792633919856 +12788726 201 18261664909246148075 +13004483 165 18411133607033148047 +13134695 92 18339081622486012693 +13140716 1 18124597750024450574 +13224815 77 18271528606753161006 +13544653 18 18411984680540771839 +13681431 1 18265339589376951597 +13911987 19 18117293646683112662 +14223421 5 18339927000440110702 +14787075 74 18189051061220031010 +14840074 17 18130791221302663367 +14955137 171 18053671549108869459 +17349148 13 17603873282000027398 +17492 89 18338515214736407762 +17809404 112 13118006587332467032 +1813 80 18270694155143018959 +18769570 83 18260266309825117221 +18785283 64 17903930199041810603 +20600515 1 17968956274185737567 +21033650 10 13985776236439244838 +21049683 271 18118406378731967293 +21304303 282 17611154115208628333 +21524375 3 17398684402215383809 +21703447 108 18337102350858322282 +22907989 373 18198607861548589277 +23419403 2 18192410056658866805 +23557571 272 18409443648706941629 +23558518 356 18116442439941376442 +23559900 14 18040434365340074294 +283562 15 18335700503444067963 +312423 11 18264220131789281926 +3187 122 18409157809938541496 +3493558 16 17894345583988742325 +350125 39 18342178804828305678 +3886686 26 17398080791712036034 +469060 322 18337121123954339680 +5104073 3 18267578010589089194 +5283173 99 18115576055392333645 +6004065 56 18266733770226810911 +6913067 236 18130490994467563694 +7097593 13 17612031478032196834 +7164475 11 18336549296134354918 +7399639 24 18201721734729556134 +81228 2 18191884339844986037 +9962374 69 18123750018819742739 +9981440 41 17411589447136037786 + +> +512.48 +10.14 +3.94 +1.44 +5.59 +4.39 +0.09 +-5.04 +1.12 +-1.7 +-0.03 +-0.43 +0.07 +0.35 + +> +1090.009 + +> +283.7 + +> +2 +5 +10 + +$$$$ +4831 + -OEChem-09031415243D + + 39 41 0 0 0 0 0 0 0999 V2000 + 2.8411 2.3219 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1344 1.3293 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4971 -0.7847 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0735 0.2769 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8749 -0.1788 -0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3602 -1.4152 -0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9010 -0.5647 -0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3042 1.7788 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5773 -1.0843 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9492 1.3605 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0178 -1.2064 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3758 1.1512 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6938 0.5101 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4390 -0.3524 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9395 0.9364 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7877 -2.7373 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0284 1.9636 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7184 -1.1671 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3975 1.1963 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2904 0.0275 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5833 -3.4748 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7507 0.1133 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9775 -1.8197 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5184 -1.3344 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9349 1.3910 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6175 2.3411 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4080 -2.1945 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0483 -1.1350 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4164 1.2940 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0311 1.9064 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8233 -0.2859 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1513 -2.6965 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4669 -3.3297 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3406 2.9888 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3098 -2.0636 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5268 -3.5832 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1191 -2.9445 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1824 -4.4760 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1106 1.4251 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 2 0 0 0 0 + 2 22 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 22 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 13 2 0 0 0 0 + 8 17 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 +M END +> +4831 + +> +0.8 + +> +1 +3 +4 +2 + +> +25 +1 -0.57 +10 0.37 +11 0.27 +12 0.27 +13 0.72 +14 0.41 +15 0.09 +16 0.37 +17 0.16 +18 -0.05 +19 0.47 +2 -0.65 +20 0.03 +22 0.71 +3 -0.57 +31 0.36 +34 0.15 +35 0.15 +39 0.5 +4 -0.84 +5 -0.9 +6 -0.57 +7 -0.62 +8 -0.62 +9 0.37 + +> +4.2 + +> +11 +1 1 acceptor +1 2 acceptor +1 20 anion +1 3 acceptor +1 5 cation +1 5 donor +3 2 3 22 anion +4 4 7 8 13 cation +6 4 5 9 10 11 12 rings +6 6 14 15 18 19 20 rings +6 7 8 13 14 15 17 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012DF00000001 + +> +62.1632 + +> +56.245 + +> +10090160 65 18334011679205921167 +10411042 1 17690844454126030982 +10906281 52 18263384549874857489 +10967382 1 18412263922187125638 +1100329 8 18340483482156907954 +11488393 25 17558568931817251366 +11578080 2 14058726813774621701 +12011746 2 18411144636635407622 +12107183 9 17549830984631209561 +12236239 1 17561083605298602153 +12592029 89 18336544932816977402 +13140716 1 18340482373796649058 +13402501 40 18335986449766732707 +13533116 47 13398366646452163100 +13836976 161 18408045125904005548 +13862211 1 18413103970118510014 +14178342 30 18054221034503686160 +14787075 74 18341894129531117254 +14790565 3 18411143562240001389 +15196674 1 18411699910870483964 +18681886 176 18410852200696728096 +19591789 44 18339921644410118647 +19784866 9 18412261714215174561 +200 152 18131912654855201745 +20028762 73 18130783516126969247 +20567600 347 17967533449935945523 +20645477 70 18271806774984810207 +21054139 6 18341885329618258583 +21267235 1 18341338850679326479 +21421861 104 17971472888586937587 +21521721 280 18270687574641393569 +21709351 56 18409441497134289053 +23402539 116 18342451560440935958 +23557571 272 17385720258349428933 +23559900 14 18123744266808039163 +239999 70 18201163169589558518 +2871803 45 18411983516156144383 +3004659 81 18333734598761268076 +335352 9 18412544314320355732 +33824 294 18410292475820634211 +34934 24 18341609270674149807 +350125 39 18411419522911318036 +3545911 37 18410293601935431109 +3680242 22 18336264531360668242 +4072396 5 18337097978617862602 +4073 2 18186809097319037379 +4214541 1 18411699868591009801 +4340502 62 16732982033524956786 +465052 167 18186802478589726834 +474229 33 18410575097711907374 +5104073 3 18411982485722807177 +5486654 2 18411705404286610582 +59755656 215 18341618075220249270 +6138700 20 18338237064338327038 +9709674 26 18338522945919906359 +9999458 23 18335700563821367604 + +> +410.24 +11.45 +2.74 +0.68 +5.73 +1.8 +0.01 +-1.81 +-0.5 +-0.84 +0.37 +-0.02 +0.12 +0.08 + +> +880.379 + +> +222.5 + +> +2 +5 +10 + +$$$$ +4828 + -OEChem-09031415243D + + 38 39 0 1 0 0 0 0 0999 V2000 + -0.1604 -1.6209 -0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2569 -2.9044 -1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5704 0.2789 0.7112 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8398 2.1809 -0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1449 -2.0538 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5922 -0.6472 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0536 1.5938 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7064 -2.1067 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6072 0.3212 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3195 -1.0189 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4912 1.4991 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9487 2.5532 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8054 0.8802 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9252 1.3310 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2388 -1.7482 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7338 0.1634 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7079 2.4624 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4267 -1.1640 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8111 -2.4577 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9697 -0.2793 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6007 -0.7628 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4208 1.9945 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1423 -0.0897 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6055 -1.5244 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4305 -3.1471 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9271 2.5012 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1300 0.9314 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5586 1.0507 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9150 2.6242 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2687 3.5602 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5751 2.2294 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0333 1.2429 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0398 -2.7860 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1911 -2.9124 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5922 2.8328 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6591 0.6170 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5603 3.4413 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1276 -1.7492 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 34 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 +M END +> +4828 + +> +0.8 + +> +1 +100 +128 +39 +142 +15 +146 +122 +77 +107 +131 +89 +138 +140 +88 +97 +145 +9 +42 +139 +123 +73 +92 +105 +8 +94 +31 +50 +76 +27 +90 +98 +101 +59 +29 +72 +10 +143 +147 +65 +85 +127 +134 +45 +144 +137 +63 +83 +99 +36 +96 +67 +33 +14 +66 +110 +18 +55 +82 +106 +79 +21 +111 +6 +102 +69 +12 +86 +61 +35 +91 +78 +7 +30 +41 +75 +121 +53 +44 +126 +64 +115 +46 +114 +80 +48 +130 +74 +40 +71 +52 +124 +84 +108 +120 +87 +2 +11 +113 +103 +24 +34 +22 +3 +141 +17 +43 +109 +25 +57 +38 +132 +26 +118 +95 +119 +93 +135 +13 +125 +16 +60 +47 +136 +68 +112 +4 +19 +70 +23 +58 +20 +28 +129 +49 +133 +62 +117 +104 +32 +56 +37 +54 +81 +5 +116 +51 + +> +23 +1 -0.36 +10 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.3 +18 -0.15 +2 -0.68 +23 0.36 +3 -0.9 +32 0.15 +33 0.15 +34 0.4 +35 0.27 +36 0.15 +37 0.15 +38 0.15 +4 0.03 +5 0.28 +6 0.27 +7 0.27 +8 0.28 + +> +6 + +> +10 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +1 4 cation +1 4 donor +3 7 11 12 hydrophobe +5 4 9 13 14 17 rings +6 9 10 13 15 16 18 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000012DC00000001 + +> +31.6275 + +> +50.84 + +> +10165383 225 18128267859592335096 +10366900 7 18410291458008109752 +10608611 8 18336546001931348887 +11715629 250 18412545426917585414 +12403259 226 18047191847850701255 +12633257 1 18191866717114116737 +13083527 12 17469057999996691475 +13140716 1 18189900807798849691 +14026960 21 18410011061004867370 +14223421 5 18408325458161004199 +14386348 128 18413106186495760104 +15475509 84 14517228162463908393 +15806764 133 18053964856493965071 +173720 79 14780097560302256293 +18981168 100 18264751208278371723 +20645476 183 15051743009643388631 +20681677 76 18337103458816849055 +21524375 3 18340482391546652546 +23175994 123 17768256712893368934 +23419403 2 16309068907159920419 +23557571 272 18113904891932983659 +23559900 14 18041569014005446519 +238 59 18054191450262568668 +2748010 2 18261114019930217287 +3187 122 17822566222237752053 +3524813 1 18341895259413614376 +44154327 71 18044101378336537676 +6049 1 18264778674594431015 +7097593 13 17244684690146699754 +8050 44 18410846646881761144 +81228 2 17895204268420850587 +9925002 15 16616172417550342254 + +> +348.73 +7.18 +3.31 +1.16 +3.24 +0.29 +-0.09 +-2.69 +-1.74 +1.23 +0.43 +0.08 +-0.31 +1.83 + +> +725.933 + +> +201 + +> +2 +5 +10 + +$$$$ +4826 + -OEChem-09031415243D + + 37 37 0 1 0 0 0 0 0999 V2000 + 0.9001 0.1186 0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1684 -1.0828 0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9253 -2.2135 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0949 1.9101 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2905 -4.1128 -0.9306 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9909 1.2526 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3668 -0.0124 0.3597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4309 1.5131 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7042 2.4914 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5216 1.0974 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8537 -0.3274 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2125 -0.9674 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1520 -0.0774 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4593 -0.3268 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8115 1.1610 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2685 -3.2294 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3860 0.6921 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8120 2.1134 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6914 -0.8128 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9197 2.3741 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5903 0.6450 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3571 1.7219 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0945 3.3996 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6299 2.6428 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1795 2.4219 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7885 0.1934 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0009 1.0428 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9679 1.9513 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9368 -0.4743 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5960 0.4707 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3999 -1.2396 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5702 -1.9949 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9027 -2.3116 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7581 -1.2826 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8212 1.4081 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4206 0.5502 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6021 3.0945 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 12 2 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 17 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 16 3 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 +M END +> +4826 + +> +0.6 + +> +2 +53 +68 +29 +25 +32 +39 +3 +59 +8 +50 +38 +65 +44 +66 +17 +14 +55 +58 +37 +40 +30 +43 +49 +18 +41 +12 +63 +46 +45 +13 +26 +34 +60 +35 +21 +64 +31 +67 +33 +47 +48 +52 +27 +36 +9 +11 +57 +1 +15 +10 +28 +54 +51 +7 +69 +61 +56 +42 +62 +4 +24 +6 +20 +19 +23 +16 +5 +22 + +> +19 +1 -0.7 +12 0.55 +13 0.1 +14 -0.15 +15 -0.15 +16 0.62 +17 0.16 +18 0.16 +2 -0.55 +3 -0.51 +32 0.4 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.62 +5 -0.56 +7 0.25 + +> +5 + +> +7 +1 2 donor +1 3 donor +1 4 acceptor +1 5 acceptor +4 1 2 3 12 cation +4 6 8 9 10 hydrophobe +6 4 13 14 15 17 18 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +000012DA00000002 + +> +74.3817 + +> +35.555 + +> +10608611 8 18190176781133716869 +11833330 49 17619058877509287515 +12173636 292 18339920540698196613 +12500047 106 18269557294542953412 +13681431 1 17554337907925385583 +14123255 52 18411135874390674000 +14415576 193 18336266743252604553 +14648413 74 18049161073302414779 +15502722 9 18268996384329979399 +15775835 57 18261112997538466760 +17134986 127 18411420609379281854 +17539 30 17768524246216423758 +18186145 218 18060143166885964112 +20233049 118 18410012148143841952 +20645476 183 18336547221849786530 +20645477 56 18198067074127237616 +20671657 1 18269558230402718767 +21524375 3 18334296491356260122 +22620623 9 17697337444213174678 +23557571 272 17697047190460453892 +23558518 356 17757550034050433880 +23559900 14 18122620553377004435 +23598291 2 18042105683402188770 +2637199 183 18187939386624388300 +298252 57 18335425698730740882 +3060560 45 18410014295516070798 +458136 41 18270415896928293915 +633830 44 17918278653532525569 +7097593 13 17678435507506793354 +7164475 11 18052524767145646598 +7364860 26 18194967344278598151 +7808743 9 18122061181110878464 +7832392 63 18263641943507983528 +81228 2 17618780701077971026 +84936 31 17985535655175536311 +9925002 15 17545612609265511159 + +> +345.53 +7.65 +3.52 +1.12 +2.2 +3.98 +0.01 +-6.01 +0.46 +0.2 +-1.22 +-0.92 +-0.03 +-0.25 + +> +697.687 + +> +195.2 + +> +2 +5 +10 + +$$$$ +4814 + -OEChem-09031415243D + + 48 50 0 0 0 0 0 0 0999 V2000 + 2.3265 -3.1710 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4111 -1.8074 0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6178 -0.7249 2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3412 0.2139 1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6564 -1.3248 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6030 3.5761 -0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8966 2.1629 -1.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1341 -1.6843 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2814 -1.7315 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0812 -1.2050 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1493 -2.6901 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3758 -1.1208 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4949 0.9207 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2663 -2.7372 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9756 -0.8504 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5484 -1.2302 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0509 -3.2166 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2600 1.6075 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1829 0.5816 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2827 0.9510 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8694 1.6077 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9547 2.9015 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6872 0.8959 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9731 1.6120 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0710 2.9245 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8631 -2.5197 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5978 2.9119 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5821 3.1467 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1147 -0.4410 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1444 0.2200 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1363 1.6506 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1754 -3.1966 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1316 -0.9711 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7030 -1.4987 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0461 -4.0055 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4951 0.7612 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5428 -1.6730 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5572 -0.0677 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4727 1.4042 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1604 3.4588 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9467 0.1280 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7795 1.1252 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8359 3.7506 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0263 -1.4547 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1933 -2.6458 -3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8250 -2.9821 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1049 3.4711 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7579 4.1554 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 16 2 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 27 2 0 0 0 0 + 7 23 1 0 0 0 0 + 7 28 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 21 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 24 2 0 0 0 0 + 20 38 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 28 48 1 0 0 0 0 +M END +> +4814 + +> +1 + +> +1 +99 +51 +333 +326 +280 +334 +289 +339 +252 +142 +81 +292 +287 +199 +195 +235 +335 +238 +141 +228 +300 +341 +224 +77 +140 +111 +58 +148 +183 +255 +320 +308 +312 +345 +191 +28 +330 +340 +144 +230 +307 +284 +220 +271 +231 +202 +236 +184 +215 +221 +288 +143 +147 +327 +331 +83 +322 +74 +57 +240 +290 +305 +187 +294 +173 +37 +227 +176 +323 +301 +116 +282 +42 +160 +208 +229 +177 +94 +179 +279 +197 +242 +316 +315 +27 +317 +182 +127 +257 +302 +135 +146 +150 +325 +11 +245 +281 +213 +277 +178 +76 +298 +4 +222 +223 +309 +204 +67 +84 +29 +152 +171 +344 +347 +207 +253 +145 +318 +278 +82 +321 +59 +256 +338 +234 +212 +13 +239 +306 +85 +108 +265 +157 +189 +210 +36 +164 +273 +343 +233 +130 +31 +264 +114 +35 +336 +48 +168 +276 +303 +198 +346 +170 +34 +106 +93 +337 +295 +169 +89 +162 +97 +167 +44 +14 +251 +46 +269 +291 +129 +159 +270 +319 +254 +283 +248 +310 +258 +243 +154 +151 +66 +190 +137 +214 +75 +259 +18 +161 +68 +219 +193 +188 +297 +87 +49 +22 +118 +166 +268 +181 +272 +261 +329 +172 +201 +274 +260 +244 +107 +131 +293 +200 +249 +311 +40 +71 +247 +216 +120 +211 +180 +9 +196 +17 +237 +192 +19 +70 +218 +10 +102 +209 +80 +109 +12 +21 +138 +101 +328 +79 +194 +225 +232 +174 +342 +24 +133 +262 +90 +122 +153 +56 +55 +186 +217 +20 +72 +267 +286 +241 +226 +6 +296 +314 +5 +266 +332 +285 +15 +125 +121 +185 +30 +117 +38 +136 +250 +32 +61 +92 +104 +33 +313 +16 +324 +123 +205 +65 +103 +158 +126 +113 +62 +110 +73 +263 +165 +134 +132 +39 +43 +124 +149 +304 +163 +203 +206 +139 +3 +41 +128 +64 +69 +155 +156 +96 +53 +275 +112 +86 +95 +98 +246 +88 +45 +7 +299 +105 +78 +52 +115 +175 +63 +100 +54 +47 +8 +50 +2 +26 +119 +60 +91 +23 +25 + +> +41 +1 -0.36 +10 -0.15 +11 0.08 +12 0.54 +13 0.44 +14 -0.15 +15 0.44 +16 0.54 +17 -0.15 +18 -0.14 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 0.16 +23 0.16 +24 -0.15 +25 -0.15 +26 0.28 +27 0.16 +28 0.16 +29 0.15 +3 -0.57 +32 0.15 +35 0.15 +36 0.37 +37 0.37 +38 0.15 +39 0.15 +4 -0.73 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +47 0.15 +48 0.15 +5 -0.73 +6 -0.62 +7 -0.62 +8 0.09 +9 0.09 + +> +9 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 donor +1 6 acceptor +1 7 acceptor +6 6 18 20 22 24 27 rings +6 7 19 21 23 25 28 rings +6 8 9 10 11 14 17 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000012CE00000001 + +> +85.6565 + +> +50.757 + +> +10763959 59 18338518539098695034 +10811444 77 18342175527625613268 +11796584 16 11167401469273047130 +12422481 6 17458058265916503253 +12633257 1 15430599579394944678 +13383661 66 12749232715169524749 +13627167 48 18198074585983333833 +13782708 43 11384111938242117441 +14251764 38 18338514123904002417 +14347329 18 18411133670967184224 +14790565 3 18263364866261480808 +14848178 96 18341609262036476323 +14951699 99 17676211277119699068 +15082195 135 18272647905184188163 +15163728 17 18411705412713125223 +15510800 12 11239409611743532885 +15575132 122 18337112392285612161 +15961568 22 18260547844504212725 +16988056 13 18127130767195787446 +17980427 26 18189036643115726939 +20058555 10 18334011705271546333 +21388113 180 18409448072713414005 +21859007 373 18200581610292170544 +22122407 14 17968377961008003504 +23559900 14 17845085161046600867 +25025965 108 14760739567475047052 +2748736 6 18336254708649265781 +2838139 119 18337666520391706842 +3388396 114 16682035376194436732 +4058900 60 18408889524764231667 +4144715 1 18040725787255366914 +437795 139 12966856689132973420 +439807 62 11383832697292251697 +550186 72 18194680600088892315 +57724786 102 18260539009693005690 +7970288 3 9871208132195127092 + +> +538.69 +16.08 +4.9 +1.63 +7.45 +0.75 +0.19 +19.52 +3.99 +-1.89 +2.07 +-0.43 +-0.18 +0.95 + +> +1160.45 + +> +293.2 + +> +2 +5 +10 + +$$$$ +4810 + -OEChem-09031415243D + + 28 29 0 0 0 0 0 0 0999 V2000 + -1.4356 -3.1556 -0.0540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2827 1.6323 0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1042 -0.8299 0.7485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8317 -1.1141 0.3453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2083 0.3039 -1.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9724 1.2575 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8239 -0.9871 -0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2584 -0.1390 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6650 0.6296 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0107 -0.5278 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4688 -0.6192 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7375 0.7351 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5629 -1.4405 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9547 0.3528 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3344 0.8919 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0707 3.0101 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0373 -0.8365 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6675 0.5400 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7899 1.7098 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1509 0.3392 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1164 -1.4481 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8746 -2.0206 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4194 1.8953 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5813 0.9448 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0641 0.2467 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7542 3.2372 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5031 3.3101 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8444 3.5901 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 13 2 0 0 0 0 + 7 14 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 +M END +> +4810 + +> +0.6 + +> +1 +9 +6 +11 +7 +3 +10 +8 +12 +4 +2 +5 + +> +18 +1 -0.18 +10 0.55 +11 0.1 +12 0.39 +13 0.49 +14 0.48 +15 0.14 +16 0.28 +2 -0.36 +21 0.4 +22 0.4 +3 -0.82 +4 -0.55 +5 -0.7 +6 -0.62 +7 -0.62 +8 0.37 +9 0.25 + +> +3.6 + +> +8 +1 2 acceptor +1 3 donor +1 4 donor +1 7 acceptor +3 6 7 14 cation +4 3 4 5 10 cation +5 3 5 8 9 10 rings +6 6 7 11 12 13 14 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000012CA00000001 + +> +59.2825 + +> +40.64 + +> +10062212 137 18260258681256376314 +10967382 1 18411136892260915459 +11132069 177 18412542106891762032 +11578080 2 17390469156233226172 +11680986 33 18125995216286654865 +12403814 3 17603583019704644437 +13380535 76 18412825750658736839 +13538477 17 18334011709571365890 +14115302 16 18334863822371528268 +14614273 12 18045498617128985893 +14790565 3 18268440053190862289 +14911166 2 18412538813000096749 +14993402 34 18413105048461035541 +15669948 3 18410291458172042814 +15775835 57 18114185228521645934 +16945 1 18341902891290618939 +17846911 113 18340764858037887568 +18186145 218 17385721391935996718 +193761 8 17979069710970981673 +20279233 1 17346881148122175870 +20510252 161 18200030612472967928 +20645476 183 18114470027914203263 +20871999 31 18340203098101994711 +21029758 11 18272362084001728449 +21339142 51 18411138077592657494 +21501502 16 18123191470209728333 +22213442 358 18197499738685022794 +2334 1 18051975023815116681 +23366157 5 17827350291692963120 +23402539 116 18272358755111592622 +23557571 272 18201443640071208258 +23559900 14 18342737425828907522 +2748010 2 17979629358036556043 +3084891 72 18340483370419140963 +3250762 1 17979911941120233865 +34934 24 18411411834845466050 +353137 74 18264205811935637769 +4340502 62 16588312644597217185 +537710 114 18408606937501481269 +589210 1 17979352289685702563 +69090 78 18408600340410518215 +7364860 26 17912080856599572193 +74978 22 18339357599403268371 +77492 1 17967248706863285082 +81228 2 18058185941778526008 + +> +300.37 +6.69 +2.63 +0.77 +2.59 +0.24 +0.08 +-0.47 +0.86 +-1.54 +-0.28 +0.4 +-0.05 +-0.25 + +> +623.224 + +> +174.5 + +> +2 +5 +10 + +$$$$ +4806 + -OEChem-09031415243D + + 40 42 0 0 0 0 0 0 0999 V2000 + 4.4050 1.5517 0.1814 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0878 -2.5710 1.1412 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7596 2.5975 1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8388 1.6873 -1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9561 0.0243 -1.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1085 -2.4650 1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5999 -2.2523 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4934 0.9445 0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9540 0.0453 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2403 -1.2755 -1.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6687 1.3734 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0846 1.0902 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0041 0.8448 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9459 1.7594 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6166 0.7022 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5585 1.6167 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7566 0.4392 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3320 0.4392 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3642 -0.6524 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5146 1.5602 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4542 -1.1623 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7300 -0.6230 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8805 1.5894 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4881 0.4979 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5996 -1.8377 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6127 -3.3836 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7619 -2.5402 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5396 0.5586 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4427 2.1663 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1765 0.2905 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0049 1.9183 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9427 1.2536 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1324 -0.0100 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0529 2.4172 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2364 -1.4622 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4709 2.4619 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5523 0.5198 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2585 -4.4043 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5330 -2.7999 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5878 -3.2612 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 25 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 25 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 21 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 20 2 0 0 0 0 + 19 22 2 0 0 0 0 + 19 25 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 34 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 35 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 36 1 0 0 0 0 + 24 37 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 38 1 0 0 0 0 + 27 39 1 0 0 0 0 +M END +> +4806 + +> +0.8 + +> +1 +84 +107 +83 +92 +118 +129 +128 +38 +135 +2 +140 +125 +131 +23 +134 +106 +47 +141 +28 +109 +24 +70 +80 +14 +85 +117 +139 +144 +116 +124 +12 +130 +137 +132 +63 +33 +77 +71 +114 +15 +143 +65 +86 +53 +97 +146 +89 +62 +3 +66 +121 +61 +138 +115 +110 +120 +99 +43 +74 +81 +52 +69 +76 +102 +13 +142 +26 +127 +82 +90 +37 +95 +8 +98 +93 +126 +111 +100 +46 +42 +22 +60 +103 +79 +67 +27 +41 +58 +101 +36 +54 +73 +105 +51 +78 +91 +9 +59 +108 +72 +119 +35 +57 +5 +122 +56 +75 +21 +49 +147 +4 +88 +25 +55 +34 +19 +68 +133 +39 +112 +7 +16 +45 +10 +30 +123 +87 +64 +113 +136 +6 +96 +48 +145 +94 +44 +104 +29 +18 +32 +17 +20 +31 +40 +11 +50 + +> +40 +1 1.45 +10 -0.57 +11 -0.01 +12 0.12 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.09 +18 0.54 +19 0.09 +2 -0.08 +20 -0.15 +21 0.52 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.63 +26 -0.11 +27 0.08 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.15 +32 0.37 +33 0.42 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.65 +40 0.5 +5 -0.57 +6 -0.65 +7 -0.57 +8 -0.55 +9 -0.7 + +> +7 + +> +12 +1 10 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 donor +3 6 7 25 anion +5 2 10 21 26 27 rings +6 11 12 13 14 15 16 rings +6 17 19 20 22 23 24 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000012C600000001 + +> +66.5742 + +> +60.977 + +> +10670039 82 12685370691705235670 +10673678 19 18117570745743114300 +11595378 159 15482399668049945826 +117089 54 17483693195563319582 +11796584 16 18335420149211111498 +12128747 34 18339923710590023221 +12236239 1 14189586251660020261 +12596602 18 16128084658957745690 +12788726 201 17346607352220027872 +13533116 47 18272088270855913344 +13583140 156 18129659832670533861 +13617811 41 16805041805427944679 +13782708 43 18410294710089936103 +14251757 17 18334575715907621818 +14910302 57 18040431071094299287 +15183329 4 18341335509411178049 +15250474 111 18199736102307599823 +15419008 42 17975958891590832829 +15537594 2 17917713534799494100 +15664445 248 17895199934946990732 +15799311 1 18262254268963975923 +16067689 134 17404307296053524665 +17349148 13 15913607272403014481 +17844677 252 18186522081386634957 +1813 80 16588025710279158581 +1979834 28 17488736766883921606 +19958102 18 18114173078692162045 +20645477 70 18410573964288570352 +21279426 13 18339360735077684197 +21315759 148 18259990405056875897 +21421861 104 18202273685619534372 +21623969 137 18341613745887621490 +21859007 373 17678443183278229981 +23522609 53 13335592151714365583 +23559900 14 18409449189114851580 +239999 70 18412829071491090718 +25222932 49 18058729259462681534 +25269216 80 16588888887390523707 +3004659 81 18335703806569174526 +345986 75 17559388063979674394 +34797466 226 17530971297428752925 +3633792 109 18264198133573388301 +3680242 22 18191587454030297850 +394071 54 16773789333948376344 +4073 2 18261395597648584897 +4144715 1 18261117391802044841 +4340502 62 18411131472771856192 +460360 51 18269011828953131345 +5104073 3 18412267216337488433 +5265222 85 17976831105624449284 +8509985 295 17846493716644525588 +9995097 60 18410855473081830339 + +> +519.06 +15.42 +3.22 +1.34 +11.13 +2.04 +-0.02 +1.5 +0.43 +-3.84 +0.56 +-0.6 +0.11 +1.73 + +> +1103.293 + +> +288.3 + +> +2 +5 +10 + +$$$$ +4761 + -OEChem-09031415243D + + 38 39 0 1 0 0 0 0 0999 V2000 + -2.5900 1.8984 -0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2150 -1.6757 1.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0079 0.4620 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5800 1.3723 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1125 1.4061 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5331 0.4749 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5311 -0.9627 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1661 0.2721 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2256 0.6886 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2793 -1.3934 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1263 3.2671 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0510 1.8390 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5604 0.2836 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6199 0.7000 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7562 -2.6983 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2874 0.4977 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6958 -2.9391 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4634 -3.4925 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2967 0.9220 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3175 0.9766 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1458 2.3781 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4665 2.0414 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5065 0.4016 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6088 0.1040 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7514 0.8295 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5024 -0.7673 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0489 3.3145 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3781 3.9397 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5860 3.6739 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4004 0.8094 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4073 2.1600 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5244 2.4692 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0802 0.1253 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1868 0.8617 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3550 -3.0956 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3731 0.5054 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4393 -3.5168 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8245 -4.5124 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 +M END +> +4761 + +> +0.6 + +> +3 +73 +68 +56 +33 +65 +71 +70 +34 +18 +67 +63 +62 +57 +55 +52 +53 +66 +54 +61 +35 +59 +50 +69 +21 +64 +48 +41 +45 +51 +22 +72 +31 +60 +58 +19 +42 +40 +13 +7 +27 +24 +10 +43 +26 +28 +44 +39 +23 +49 +47 +30 +6 +38 +20 +11 +37 +12 +36 +5 +17 +32 +4 +8 +25 +46 +16 +15 +29 +14 +2 +1 +9 + +> +26 +1 -0.81 +10 -0.15 +11 0.27 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.16 +18 -0.15 +2 -0.62 +24 0.15 +25 0.15 +26 0.15 +3 0.29 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +5 0.27 +6 -0.14 +7 0.17 +8 -0.15 +9 -0.15 + +> +5 + +> +4 +1 1 cation +1 2 acceptor +6 2 7 10 15 17 18 rings +6 6 8 9 13 14 16 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000129900000003 + +> +51.9861 + +> +20.297 + +> +11578080 2 16054612070906576867 +11582403 64 16263130972132964824 +116883 192 18054786445198742855 +12138202 97 18272656731568958140 +121448 382 18271233950695879165 +12363563 72 17836081543699463542 +12500047 106 18411702063276768828 +12532896 13 18412260605934237981 +12730499 353 17979365166468064033 +12788726 201 18118130387885083351 +13052359 8 18408879659609006419 +13149001 5 18130218349933350217 +13538477 17 18114468954314609024 +13681431 1 17331682856299114023 +14178000 22 18337379444730565600 +14178342 30 18262788670987322802 +15852999 172 18200881669143438444 +15885798 251 18051138295677934507 +15906896 17 18187657924084219475 +16752209 62 18336259141155501915 +16945 1 18337952406099545727 +17357779 13 17772175660170826903 +18186145 218 17916026763392716752 +19868273 293 18409737248555923804 +20097449 115 17835523000097190099 +20361792 2 17766850798240569822 +20567600 347 18265055730629763361 +20600515 1 17250283695402398765 +20645476 183 18260838080860447684 +20711985 344 18265331883688573546 +21285901 2 17987524873795186039 +21524375 3 18267026059271244257 +23419403 2 16772092873163321323 +23557571 272 18199470042459033300 +23559900 14 18130511856267997284 +2748010 2 18122371015328642467 +298252 57 18261116218658346712 +3060560 45 18263643961499398533 +3071541 236 18411980264929146360 +458136 41 18051991224822322833 +6049 1 17702398419253365784 +633830 44 17773321131948991505 +7364860 26 17619344308308840993 +7615 1 17895474864409184436 +81228 2 18268997668387752283 +81539 233 18044936775408872101 +88987 49 18409733993260883308 + +> +360.47 +6.01 +3.78 +1.33 +4.65 +1.95 +0.03 +-3.54 +0.94 +-5.18 +-0.03 +0.45 +0.17 +0.13 + +> +755.068 + +> +203 + +> +2 +5 +10 + +$$$$ +4760 + -OEChem-09031415243D + + 27 29 0 0 0 0 0 0 0999 V2000 + 0.2167 -2.1504 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1495 2.5043 0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4258 0.2051 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4629 -1.0243 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4285 1.3220 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7028 -0.6294 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6827 0.7359 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7045 0.0396 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7823 -1.4211 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7412 1.3682 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8605 0.6884 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7560 -0.7651 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8617 -0.7988 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8414 0.5825 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0600 0.5335 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9555 -0.9198 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1075 -0.2705 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5754 0.4003 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8020 -2.4840 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7296 2.4316 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8364 1.3191 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8780 -1.2724 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7304 -1.3869 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6946 1.0420 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9568 1.0396 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9921 -1.5423 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0412 -0.3901 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 10 2 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 27 1 0 0 0 0 +M END +> +4760 + +> +0.6 + +> +1 + +> +26 +1 -0.57 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +19 0.15 +2 -0.57 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +3 0.27 +4 0.42 +5 0.42 +6 0.09 +7 0.09 +8 -0.14 +9 -0.15 + +> +1.2 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 anion +5 3 4 5 6 7 rings +6 6 7 9 10 13 14 rings +6 8 11 12 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000129800000001 + +> +48.251 + +> +30.527 + +> +10062212 137 18271525303738732899 +10465860 71 17846502555718901765 +10498660 4 16371269044821109717 +10646746 165 14129053707906458406 +11031198 65 17894343367774618603 +11471102 20 18260833687393604092 +11543360 7 17489592302661826008 +11578080 2 17914024565498139224 +12236239 1 18201725024642557345 +12730499 353 17458626675585415731 +13221675 6 18413107238804601291 +13296908 3 13470692533436280667 +13693222 15 11024113139679141551 +14115302 16 16845291665850021903 +14252887 29 11672068540641646564 +14289901 80 13767929022258432993 +14576447 43 18201151147881105895 +14911166 2 18261121763961973526 +14993402 34 18201999915450201405 +15210252 30 17386277714676370845 +16752209 62 17774427280017982289 +16945 1 18270679908166773000 +17804303 29 16773793706172192471 +18186145 218 18041000643750205534 +19422 9 18344148081424039687 +19862831 5 18412541016043934927 +200 152 18342179942941573190 +21634736 98 18200872992940488533 +22112679 90 18200021833606878507 +22182313 1 17907031908422130056 +231179 274 16877938352016727908 +23382010 3 18187924048842480674 +23402539 116 18410294679750416548 +23402655 69 18411140203628083244 +23557571 272 17489020458163236664 +23559900 14 16343704322614370200 +25 1 18186240623441509155 +2748010 2 17905063786845408000 +3060560 45 18113608002018123287 +3082319 5 18201720673481938383 +3323516 105 18263927798976926307 +474 4 18194678396270328088 +549884 4 18339069488644173533 +633830 44 18260835873289306277 +7364860 26 17416672751495014921 +74978 22 18129935801694057695 +77492 1 18272935990252697987 +90525 40 18059297548318563205 +9981440 41 17192614409262635065 + +> +338.11 +7.15 +1.75 +1.23 +1.67 +0.32 +0.05 +-0.4 +3.05 +-0.67 +-0.26 +0.37 +-0.32 +-0.74 + +> +759.614 + +> +179.9 + +> +2 +5 +10 + +$$$$ +4754 + -OEChem-09031415243D + + 26 26 0 0 0 0 0 0 0999 V2000 + 3.0091 0.4863 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4285 1.4017 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3882 -0.7132 0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0305 -0.4111 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6846 0.1919 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6128 0.9190 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0907 -1.4398 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7447 1.2205 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2670 -1.1382 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9287 -0.4424 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1702 0.3021 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4687 0.1757 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7849 -0.5525 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2802 1.7682 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4029 -2.4808 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0656 2.2583 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9631 -1.9682 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5102 -0.9385 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1953 -1.1943 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6115 -1.7060 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6313 0.8204 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9176 1.0674 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9034 -0.3827 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9441 -1.1635 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6018 0.1693 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7824 -1.1934 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 +M END +> +4754 + +> +0.6 + +> +2 +7 +8 +1 +4 +5 +3 +6 + +> +17 +1 -0.36 +10 0.28 +12 0.57 +13 0.06 +14 0.15 +15 0.15 +16 0.15 +17 0.15 +2 -0.57 +20 0.37 +3 -0.55 +4 0.12 +5 0.08 +6 -0.15 +7 -0.15 +8 -0.15 +9 -0.15 + +> +4 + +> +4 +1 1 acceptor +1 2 acceptor +1 3 donor +6 4 5 6 7 8 9 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000129200000002 + +> +39.6564 + +> +20.297 + +> +10130415 120 18186801400584557728 +11062470 55 16702586029974055718 +11132069 177 18412546500616932102 +11401426 45 18341889701419698663 +12032990 46 18410018706104761062 +12119455 92 17132110234843786924 +12251169 10 18334857242212598634 +124424 183 17676488362898074977 +13214271 11 18341890800994773055 +13380535 76 18409452487760738371 +13675066 3 18411419518494492306 +13690532 89 18334295374596119726 +13922767 16 18272650168832673032 +14123238 8 18413670222843486774 +14252887 29 18201450150761841014 +14325111 11 18410578370655997293 +15048467 5 13614524064692124386 +15536298 74 18271810056144807694 +17802600 8 18410571803846440325 +17834076 25 14620797110753962730 +18522853 276 18341897385564707585 +187816 3 10087642615435032150 +200 152 18272643559489609543 +20645477 70 16701752557664456934 +23402539 116 18343575248545031757 +23402655 69 18269828741024456693 +23463225 33 18333732394904975054 +23557571 272 12031521985516143218 +265663 24 17894348886501652043 +366044 4 18413107273059286262 +42 15 17967812739021689090 +449060 50 17489869349611416692 +5104073 3 18339646616195085979 +53655031 270 18335981991347683482 +53812653 166 18343861117405206872 + +> +250.81 +9.02 +1.29 +0.66 +1.42 +0.01 +0.02 +0.38 +1.95 +-0.32 +-0.06 +0.19 +0 +0.03 + +> +509.282 + +> +145.6 + +> +2 +5 +10 + +$$$$ +4740 + -OEChem-09031415243D + + 38 39 0 0 0 0 0 0 0999 V2000 + 0.6376 2.0245 0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2415 -2.6413 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1933 0.2065 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4151 -0.3104 0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2770 -1.6738 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4440 1.6279 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2978 -0.3787 -0.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9675 -0.2387 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9568 -0.0875 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4086 0.0170 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4496 0.7242 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1123 0.9216 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9983 -0.4948 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9320 -1.6246 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3973 0.1600 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5367 0.9159 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9053 -2.9489 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3845 3.0619 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8478 0.2622 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8604 0.4769 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2075 -1.1399 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0741 0.6092 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7052 0.8053 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8603 -0.9421 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5086 0.8765 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6619 -0.8735 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3136 -0.7056 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1594 1.0624 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4728 1.3897 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2171 -3.7848 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7771 -3.0896 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2210 -2.9346 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3477 3.4988 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6022 3.4475 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1609 3.2903 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6720 1.4351 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7941 -0.3379 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8677 0.4868 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 2 0 0 0 0 + 2 14 2 0 0 0 0 + 3 19 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 16 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 15 19 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 +M END +> +4740 + +> +0.8 + +> +1 +27 +13 +14 +22 +49 +34 +35 +43 +45 +2 +21 +16 +28 +33 +29 +48 +11 +26 +40 +20 +10 +23 +32 +8 +24 +46 +47 +25 +7 +31 +39 +3 +5 +50 +4 +44 +17 +38 +9 +30 +6 +41 +15 +12 +36 +19 +18 +37 +42 + +> +19 +1 -0.57 +11 -0.24 +12 0.71 +13 0.29 +14 0.69 +15 0.06 +16 0.04 +17 0.3 +18 0.26 +19 0.45 +2 -0.57 +20 0.06 +29 0.15 +3 -0.57 +4 -0.42 +5 -0.42 +6 0.05 +7 -0.57 +8 0.3 + +> +5 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +3 6 7 16 cation +5 6 7 11 13 16 rings +6 4 5 11 12 13 14 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000128400000001 + +> +25.6889 + +> +30.561 + +> +10411042 1 17978230461756990546 +10693767 8 17987806198664728558 +11471102 20 18411142437406391072 +11796584 16 14189578542077407141 +12236239 1 17561085787194599801 +12730499 353 18333737931139113715 +12788726 201 17346325847826963865 +13540713 4 18051991495879717210 +13836976 161 18272933825589401878 +13955234 65 18409445869163219426 +14528608 73 18410288129999123869 +14576447 43 18131630071491994599 +15183329 4 17846779573490483645 +15475509 35 13901631766905839446 +16945 1 18268170737603280210 +17834072 33 18343017801014454655 +17844677 252 18337957779974103661 +20612939 158 18411419479982256883 +20645477 70 18339362963654410487 +21637258 2 15410620237964198852 +221357 26 18411131403841675381 +22289505 5 18409441454216420149 +2334 1 17909001138242793754 +23402655 69 18342739641367549927 +23424782 7 18187929526144608123 +23557571 272 17095523968197080013 +23559900 14 18128550435046362084 +2748010 2 17980502349321778874 +2871803 45 18412266112156450324 +29717793 49 17561089085587357277 +3060560 45 18411699889575080214 +335352 9 18410578397079942094 +4072396 5 18336253597059247506 +42630746 31 18411696573791781738 +495365 180 18271238434763094856 +5281201 14 18335700477869345701 +59682541 52 18342163441977948245 +6025842 7 18412260614772631879 +6327066 14 18047752886834352636 +7164475 11 18057609758956954200 +8272917 22 18341618092056927975 + +> +374.06 +13.2 +2.55 +0.95 +26.96 +0.47 +-0.05 +-3.81 +-4.51 +-4.44 +-0.02 +0.82 +-0.05 +0.37 + +> +777.366 + +> +214.1 + +> +2 +5 +10 + +$$$$ +4724 + -OEChem-09031415243D + + 50 51 0 1 0 0 0 0 0999 V2000 + -0.2632 -0.8982 1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6801 -0.2262 3.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8397 -0.5231 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6651 1.1500 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5176 2.1216 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9906 1.5852 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3253 3.4481 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2778 3.0860 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8631 -0.3287 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1563 -1.2814 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7689 -0.7368 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2682 0.4890 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0399 -0.9280 1.9902 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4891 0.0994 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8446 -1.7641 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3465 -2.6385 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9635 -2.0958 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4973 1.2272 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1156 1.4748 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6156 -0.2138 -2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2522 -3.0466 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6115 1.3806 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2038 2.1755 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5828 1.8609 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8759 1.0595 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1690 1.3790 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3729 3.9007 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1212 4.1636 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2341 3.3071 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5059 3.6659 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3362 -0.0377 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8774 -1.5915 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3313 0.6336 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6757 0.8255 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1310 -2.3321 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5667 -2.4638 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5842 -1.2043 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8412 -3.4136 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6677 -2.4143 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2654 1.9263 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9553 1.8314 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2676 0.5304 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3311 2.1164 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1795 0.9523 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9481 2.1589 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4341 -0.9309 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9300 0.5075 -3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7537 -0.7615 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4095 -4.1047 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4277 -0.8895 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 50 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 16 2 0 0 0 0 + 11 17 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 49 1 0 0 0 0 +M END +> +4724 + +> +0.8 + +> +3 +175 +189 +103 +76 +130 +174 +203 +5 +135 +199 +4 +14 +112 +23 +172 +57 +164 +177 +192 +78 +77 +113 +148 +128 +93 +26 +121 +155 +209 +8 +114 +210 +70 +108 +131 +124 +215 +202 +54 +106 +190 +48 +39 +150 +100 +18 +160 +109 +55 +71 +63 +20 +141 +204 +122 +134 +56 +212 +75 +156 +143 +133 +9 +119 +136 +168 +165 +187 +169 +129 +180 +158 +170 +35 +68 +95 +105 +84 +74 +98 +167 +208 +30 +89 +43 +152 +147 +216 +51 +127 +102 +79 +184 +201 +196 +29 +27 +120 +115 +96 +137 +138 +191 +50 +118 +59 +17 +37 +182 +72 +60 +185 +80 +12 +116 +21 +94 +194 +145 +178 +16 +162 +126 +111 +154 +88 +6 +151 +83 +195 +19 +104 +90 +64 +214 +1 +69 +62 +91 +153 +171 +87 +159 +157 +61 +186 +65 +58 +38 +92 +36 +205 +193 +206 +181 +31 +211 +34 +173 +132 +41 +47 +163 +161 +123 +40 +85 +213 +86 +24 +142 +44 +149 +10 +66 +188 +73 +11 +110 +176 +32 +179 +67 +207 +7 +144 +45 +125 +33 +28 +2 +107 +25 +13 +97 +101 +53 +49 +139 +140 +82 +46 +200 +52 +197 +198 +183 +15 +22 +81 +42 +99 +117 +146 +166 + +> +20 +1 -0.36 +10 0.08 +11 -0.15 +12 0.27 +13 0.28 +14 0.27 +15 0.28 +16 -0.15 +17 -0.15 +2 -0.68 +21 -0.15 +3 -0.9 +31 0.15 +37 0.36 +38 0.15 +39 0.15 +4 0.14 +49 0.15 +50 0.4 +9 -0.14 + +> +8 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +4 12 18 19 20 hydrophobe +5 4 5 6 7 8 rings +6 9 10 11 16 17 21 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000127400000003 + +> +54.7301 + +> +40.599 + +> +10764073 3 15336630823793228363 +11578080 2 16988289792682280153 +11640471 11 18041269976806956048 +12035759 4 18187919612320443255 +12539773 59 17681018453678402583 +12788726 201 18411410739771100639 +128993 33 17968394350571478100 +13009979 54 17971443322042985346 +133893 2 16878212079131029538 +13681431 1 17551784146551846395 +13965767 371 16966280567902423881 +14123250 116 18188223081825027484 +14251751 93 18263944154006459812 +15475509 8 18059018401731709327 +15534591 1 18115889450148983498 +15664445 248 17911789477596971567 +16752209 62 18340192017339247205 +17357990 137 18043241336789130010 +1813 80 17841984783259143519 +192875 21 17823399665062608332 +20600515 1 17769634723148764667 +20642791 239 17897437518318342189 +20905425 154 17763710558677100289 +21475661 188 15143749962520441709 +21756936 100 17605587442614042660 +23419403 2 16455193994001247307 +235170 7 17774166837417025324 +23526113 38 16773509980437394442 +23557571 272 18058996410517386899 +238 59 16515954977862503094 +2637199 183 17974032577468459660 +469060 322 15215288887300959723 +5262128 65 18195541512902809876 +57100710 29 18189885422936059376 +621550 5 17272592752059782526 +6786 2 17482874127913152763 +6992083 37 17684335413908191402 +81228 2 18201424918261331595 + +> +415.45 +6.52 +3.65 +2.42 +6.34 +1.17 +0.85 +1.54 +-3.43 +-4.78 +-0.13 +1.88 +-0.42 +-1.72 + +> +848.618 + +> +243.6 + +> +2 +5 +10 + +$$$$ +4688 + -OEChem-09031415243D + + 25 25 0 1 0 0 0 0 0999 V2000 + -1.3584 -0.1102 0.1542 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2863 -0.3383 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0753 -0.1880 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6641 -0.3216 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2688 1.2407 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6947 -1.2951 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6916 1.0556 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9559 -1.1560 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9528 1.1946 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5850 0.0888 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7445 -0.1534 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6333 -0.0170 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3667 -1.3528 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3714 0.3389 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7201 -1.3410 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8171 0.3653 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3868 1.3633 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2640 2.0126 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0948 1.4720 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2132 -2.2689 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2191 1.9234 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4480 -2.0169 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4442 2.1632 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5673 0.1970 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4211 0.1044 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 3 0 0 0 0 + 12 25 1 0 0 0 0 +M END +> +4688 + +> +0.6 + +> +1 +13 +6 +14 +9 +12 +15 +16 +3 +5 +7 +2 +11 +10 +8 +4 + +> +18 +1 -0.81 +10 -0.15 +11 -0.2 +12 -0.18 +2 0.41 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.18 +3 -0.14 +4 0.47 +5 0.27 +6 -0.15 +7 -0.15 +8 -0.15 +9 -0.15 + +> +3 + +> +3 +1 1 cation +1 12 hydrophobe +6 3 6 7 8 9 10 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000125000000001 + +> +32.4597 + +> +15.223 + +> +11062470 55 14779264219986297781 +11471102 20 18412827997258474148 +11543360 7 18272082851129327903 +12251169 10 9727628397522784186 +12897270 3 18334861618810569226 +13581323 91 13039185900875666945 +13675066 3 10447932784848413291 +14251717 144 18272369771602590358 +14993402 34 17846219977030418189 +15477762 27 18131072615054952614 +177051 138 15123787392588793023 +18186145 218 18040438772018114017 +18915474 69 17489582402756830575 +19026448 5 17418102013700401665 +19422 9 17060066929724300115 +200 152 18059856151416953787 +20201158 50 18408610257579526138 +20279233 1 18187085069978327011 +20361792 2 16128366060909294153 +20606313 2 18335702775539906572 +20645477 70 18412263900333013855 +20767249 442 16443060599630687007 +21119208 17 18342176674086456095 +21501502 16 18192715544348822880 +22485316 2 16917345931166969543 +23402539 116 17822284730086018022 +23402655 69 18412545392452267693 +3060560 45 18411979169860478030 +42 15 10952054467894501293 +465052 167 15913042192562241189 +522135 26 18202281394653313967 +581208 293 18343016718197412224 + +> +241.97 +7.66 +1.24 +0.99 +6.2 +0.08 +-0.05 +-0.23 +2.69 +-0.89 +0.08 +0.29 +-0.06 +0.32 + +> +488.978 + +> +142 + +> +2 +5 +10 + +$$$$ +4680 + -OEChem-09031415243D + + 46 48 0 0 0 0 0 0 0999 V2000 + -4.5276 2.0829 -0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8545 -0.3546 -0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8417 0.2406 -1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0567 0.2340 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4372 -1.3593 0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7011 -0.2237 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4870 1.0271 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3079 -0.2394 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3709 -1.4636 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9812 0.8142 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4389 0.9631 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7722 -1.4878 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8302 0.9206 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6175 -2.6348 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4953 -0.3021 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7261 0.6242 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5689 0.8137 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2377 -2.5276 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1030 0.4274 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7127 0.4239 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9456 0.6170 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9423 2.7351 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4178 -0.4787 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1420 0.2582 -3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5117 -1.1104 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1690 1.6929 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2816 1.5589 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9525 1.9342 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3061 -2.4356 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0894 -3.6115 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1948 0.6349 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9795 0.9614 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3807 -3.4124 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4139 0.6158 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6058 2.0874 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4902 3.6405 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0734 3.0206 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5066 -0.5005 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0900 -1.4101 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1397 0.3771 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6845 1.2347 -3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4196 -0.5623 -3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8834 0.0944 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2256 -1.7078 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1058 -1.5583 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6026 -1.0972 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 18 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 18 2 0 0 0 0 + 14 30 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 22 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 25 46 1 0 0 0 0 +M END +> +4680 + +> +0.8 + +> +23 +27 +36 +51 +33 +50 +20 +32 +34 +6 +40 +37 +10 +52 +42 +45 +22 +54 +30 +44 +14 +11 +39 +35 +9 +16 +41 +38 +53 +21 +4 +18 +3 +19 +26 +2 +17 +12 +13 +24 +7 +1 +43 +49 +5 +48 +31 +28 +15 +8 +25 +47 +46 +29 + +> +30 +1 -0.36 +10 -0.14 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.08 +16 -0.15 +17 -0.15 +18 0.16 +19 0.08 +2 -0.36 +20 0.08 +21 -0.15 +22 0.28 +23 0.28 +24 0.28 +25 0.28 +28 0.15 +29 0.15 +3 -0.36 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +4 -0.36 +5 -0.62 +7 0.29 +8 0.17 + +> +6 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +6 10 16 17 19 20 21 rings +6 5 6 8 9 14 18 rings +6 6 9 11 12 13 15 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000124800000017 + +> +116.2191 + +> +40.635 + +> +10670039 82 18334582312866592725 +11315181 36 18259984906987144385 +11796584 16 18412548704821904370 +11991303 11 17531242920236309379 +12236239 1 17386004013462993758 +12390115 104 18271817766159639561 +12596602 18 16443071642128742185 +12616971 3 17240488004935142204 +15021287 119 16950279594696392132 +15042514 8 18192429904109053243 +15131766 46 16010733855986968894 +15183329 4 18186525393217279294 +16752209 62 18336546126453921122 +17844677 252 18342460373724922696 +19489759 90 18343861126259002481 +200 152 14908187447047461707 +20645477 70 16702030772671091348 +21033648 29 17561070419438014712 +21267235 1 18335420197072852315 +21279426 13 18200315390389882982 +21285901 2 17703519822213743036 +21315759 40 18040430001579078323 +21781051 124 18115602568262920699 +22122407 14 16153429433123666285 +23366157 5 17824540769075291995 +23402539 116 18343294873053912645 +23559900 14 18199475531326854980 +23569917 315 18260548922489049323 +25147074 1 18265319639348872555 +29717793 49 17749105595780927414 +3004659 81 18187646891247009762 +3298306 158 18201727236435339734 +4098825 35 16128384736170687689 +5104073 3 18264492793746108043 +5265222 85 18268718389046801446 +5385378 56 18267309738067507131 +559249 180 18335133172872074058 +59755656 215 18411413999250890703 +7226269 152 18130786737557727944 + +> +486.03 +15.27 +2.16 +1.59 +1.95 +0.41 +1.28 +-2.29 +2.13 +-2.93 +-0.65 +2.69 +-0.27 +-0.56 + +> +1054.361 + +> +267.7 + +> +2 +5 +10 + +$$$$ +4641 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + 1.7733 1.3041 -2.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7192 -2.8745 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8736 4.5008 0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1846 0.1747 -0.8559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1265 -1.1229 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2017 -0.8932 -1.3231 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5251 -0.5507 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3748 0.3442 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3608 -1.7753 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3167 0.1580 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6509 0.4708 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5981 1.2815 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0853 -1.8248 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4473 1.1456 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6077 2.4743 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3557 1.1750 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0544 -3.0109 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3058 -1.3276 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3711 3.5556 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1192 2.2562 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2381 -3.6965 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4894 -2.0133 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1270 3.4466 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4555 -3.1977 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3537 -1.4082 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1173 0.0912 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1051 -1.4679 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7694 1.0971 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7216 -0.4638 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2510 1.1243 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2211 -0.4541 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8796 0.5022 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9054 2.0901 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4140 1.3619 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0814 2.5988 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3218 0.3072 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1447 -3.4176 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3829 -0.4582 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3826 4.4768 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6898 2.1650 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2138 -4.6134 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4359 -1.6349 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3770 -3.7323 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3320 4.2496 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 9 2 0 0 0 0 + 3 23 1 0 0 0 0 + 3 44 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 41 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 42 1 0 0 0 0 + 24 43 1 0 0 0 0 +M END +> +4641 + +> +0.8 + +> +3 +4 +26 +8 +29 +25 +17 +11 +9 +24 +7 +13 +14 +22 +18 +6 +10 +12 +2 +1 +27 +30 +5 +21 +16 +28 +20 +23 +15 +19 + +> +30 +1 -0.57 +12 0.12 +13 0.12 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.08 +24 -0.15 +3 -0.53 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.18 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.45 +5 -0.18 +6 0.12 +8 0.57 +9 0.57 + +> +5.6 + +> +8 +1 1 acceptor +1 14 hydrophobe +1 2 acceptor +1 3 donor +1 6 anion +5 4 5 6 8 9 rings +6 12 15 16 19 20 23 rings +6 13 17 18 21 22 24 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000122100000003 + +> +80.2537 + +> +40.596 + +> +10064457 181 18051142393123759308 +10165383 225 17906190455451332348 +10930396 42 17476588464792472712 +1100329 8 18265352723471273837 +11578080 2 17560261174674369658 +11646440 116 18338237167486114163 +12293681 160 16964114998379872700 +12553582 1 18122088608660773559 +12788726 201 18262809599967245512 +12930653 34 18341320129228366610 +13140716 1 18265622167658909075 +14081887 123 18412822495052096282 +14178342 30 18335422327181698942 +14866123 147 17902233304244759906 +14955137 171 17402908103197779264 +15230672 131 16104744535293625293 +15338160 23 18339634642602205064 +17876694 64 18114456868276729188 +17980427 23 17196568231622223598 +17980427 26 17186408284999959068 +18681886 176 17610943047478034900 +19591789 44 17542808412048765895 +20600515 1 18189605227827967487 +21033648 29 17977943480568844452 +21049683 118 18051671279580956033 +21344244 78 17769109165555247019 +23419403 2 17612838867237341396 +23557571 272 18340773723051093654 +23558518 356 18339920398763978214 +23559900 14 18410577284446529382 +2748010 2 17394466700979807524 +3187 122 18195225922948437936 +3380486 145 17984966344212136398 +3380486 77 17313376881250827518 +3886686 26 17831552329182754114 +394222 165 16883017189873480844 +495365 180 17398380936584521052 +5104073 3 17468774330497798067 +56638632 33 17175713773646217936 +5939293 188 17764042649737847135 +6004065 56 17982434199641834383 +653340 110 18340211774252398353 +7226269 152 18336253630881064607 +7808743 9 18337405842274949836 +81228 2 18339379512279193151 +84936 182 17261314700585295520 +9777508 108 18339925892027078240 +9981440 41 17414395530281321818 + +> +466.34 +6.54 +5.39 +1.72 +5.44 +5.43 +0.27 +-3.93 +3.78 +-6.11 +1.2 +2.03 +0.48 +0.33 + +> +1002.18 + +> +256 + +> +2 +5 +10 + +$$$$ +4636 + -OEChem-09031415243D + + 43 44 0 0 0 0 0 0 0999 V2000 + -2.1680 -2.1606 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9454 0.8751 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9022 -1.0410 -0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4522 0.3014 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9997 0.2191 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5967 0.1104 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4524 -1.0108 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1331 -1.0664 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0075 1.3427 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3118 1.3983 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8391 1.7781 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3985 -0.3122 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7012 -0.4491 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0114 0.0527 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9732 -0.0563 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4928 -2.3908 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7662 2.6178 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7281 0.5411 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0325 -0.7495 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7075 2.3842 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8798 1.8411 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8050 2.3748 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2400 2.2569 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2192 0.1226 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4453 -0.1086 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3140 -1.3978 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7232 -0.2842 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0131 -0.0974 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5682 -1.5312 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2596 0.9377 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1850 -0.7655 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0994 -2.7768 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2651 -3.1100 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5795 -2.4076 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0049 2.7879 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6840 2.6156 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1837 3.4836 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7736 0.3579 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6771 1.3258 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1144 1.6851 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6379 -0.6301 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7314 -1.5928 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7609 -2.8947 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 43 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 40 1 0 0 0 0 + 3 15 2 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 +M END +> +4636 + +> +0.6 + +> +2 +3 +5 +6 +1 +4 + +> +19 +1 -0.53 +10 -0.15 +14 0.2 +15 0.44 +16 0.14 +17 0.14 +18 0.37 +19 0.25 +2 -0.82 +20 0.15 +3 -0.7 +4 0.14 +40 0.4 +43 0.45 +5 -0.14 +6 -0.14 +7 0.08 +8 -0.14 +9 -0.14 + +> +3.6 + +> +6 +1 1 donor +1 2 donor +3 2 3 15 cation +4 4 11 12 13 hydrophobe +5 2 3 15 18 19 rings +6 5 6 7 8 9 10 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +12 + +> +0000121C00000002 + +> +78.3026 + +> +30.446 + +> +10465860 71 18342738528802312604 +10498660 4 18260265218117473044 +11640471 11 17095249141956291726 +11796584 16 15123785202218984117 +12119455 92 13117998924456436256 +12236239 1 17531240648245056280 +12403814 3 16805600369929437271 +12553582 1 18341323436015366561 +12670546 177 18338794619163673348 +13140716 1 18192980733326395425 +13583140 156 16298678269084856888 +14420673 8 10301052256600304060 +14790565 3 18338246968206370953 +14911166 2 18411414020894148897 +15209294 21 12108055648762651983 +15375358 24 18342451591049136376 +15475509 8 17844829000638553601 +16945 1 18337090329365309595 +17959699 21 18040724705424624972 +1813 80 14261364556949151880 +18186145 218 18408882962090671456 +19765921 60 17603864477116338274 +19784866 34 18259983738845385763 +19862831 5 18412542076610804004 +200 152 16845579686541592374 +20374829 77 17917427588635175462 +20645476 183 17748829643678862162 +20645477 70 17060621114050325668 +20871999 31 18410015476347324766 +21069387 34 15410603818230515853 +21475661 188 13912315798159212998 +21637258 2 15267057000472717268 +22182313 1 18047742982385553537 +22854114 59 11818992989257844156 +23227448 37 17751371796419619876 +2334 1 17903904901425994081 +23379529 103 17485633073149850711 +23402539 116 18411131421063248652 +23419403 2 16012732746789071937 +23493267 7 17676206840671423907 +23503958 8 16200141145315831967 +23557571 272 18266186200244931706 +23559900 14 18412546535804943024 +23566358 2 18049158066392725893 +25 1 18261105257933221715 +2748010 2 18047459308443590121 +3323516 105 18342457040792753635 +3759504 43 17531251681309573795 +394222 165 17531520962884297778 +4028521 119 18335707126357257492 +465052 167 12175328258396301069 +474 4 14562539500304884774 +4990 188 18201996616482723342 +633830 44 18412819188217500005 +7364860 26 17985821768580049480 +9709674 26 18200867503956362424 + +> +375.18 +8.38 +2.12 +1.35 +2.16 +0.11 +-0.41 +0.66 +-4.29 +-0.4 +0.5 +0.33 +-0.16 +0.36 + +> +792.424 + +> +214.8 + +> +2 +5 +10 + +$$$$ +4634 + -OEChem-09031415243D + + 57 58 0 1 0 0 0 0 0999 V2000 + -3.5726 -0.3106 1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1076 0.6048 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6706 0.1163 2.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7279 0.1795 -0.4583 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8230 -1.2976 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7980 -1.6560 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6784 -2.4634 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2773 -0.0312 0.6184 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3941 -2.9492 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2761 -3.7552 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2428 -4.1035 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4263 1.2244 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3432 0.2276 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4361 2.1134 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5463 1.4263 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5724 3.2609 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6824 2.5738 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6954 3.4910 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8580 0.8850 2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1991 0.5755 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6484 0.0135 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7824 -0.7120 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0900 -0.0733 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3014 0.3228 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8552 -0.5490 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0803 0.8863 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8292 -1.1497 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8554 -0.8642 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8139 -1.7966 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6200 -2.6386 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9147 -2.2526 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1442 -3.2076 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4464 -2.7948 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2632 -3.6481 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2432 -4.5776 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2234 -4.3522 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8876 -4.9955 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2500 -0.2199 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1188 1.9814 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7363 0.7449 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3568 3.9789 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9968 2.7557 -2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7999 4.3858 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7840 1.9478 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6709 0.2983 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9303 -1.0028 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3191 0.7048 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7513 -0.4730 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9571 -1.7639 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1693 0.1093 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4036 -1.1085 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8370 0.5049 -2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7374 -1.0304 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9846 -1.0303 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7298 1.9232 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3008 0.6306 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0336 0.8408 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 38 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 40 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 24 3 0 0 0 0 + 21 24 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 26 56 1 0 0 0 0 + 26 57 1 0 0 0 0 +M END +> +4634 + +> +1.2 + +> +3 +82 +77 +93 +63 +105 +96 +80 +33 +27 +72 +59 +43 +99 +103 +70 +109 +75 +124 +86 +1 +110 +51 +113 +83 +69 +111 +100 +76 +119 +47 +88 +108 +5 +30 +61 +62 +94 +41 +64 +32 +68 +89 +127 +46 +34 +42 +39 +21 +84 +90 +28 +92 +57 +14 +126 +36 +121 +58 +53 +22 +107 +115 +125 +114 +9 +54 +74 +13 +122 +56 +40 +35 +23 +12 +25 +67 +116 +117 +26 +71 +49 +79 +129 +95 +112 +73 +85 +101 +98 +55 +91 +52 +2 +106 +10 +102 +24 +17 +15 +50 +87 +7 +128 +66 +81 +38 +120 +19 +123 +6 +118 +29 +60 +31 +20 +45 +11 +104 +37 +78 +8 +4 +44 +18 +48 +16 +65 +97 + +> +24 +1 -0.68 +12 -0.14 +13 0.66 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.48 +2 -0.43 +20 -0.2 +21 0.47 +22 0.27 +23 0.27 +24 -0.2 +3 -0.57 +38 0.4 +39 0.15 +4 -0.81 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +8 0.48 + +> +9.2 + +> +6 +1 1 acceptor +1 1 donor +1 3 acceptor +1 4 cation +6 12 14 15 16 17 18 rings +6 5 6 7 9 10 11 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000121A00000003 + +> +54.5134 + +> +30.454 + +> +10165383 225 18270686368420422929 +105312 117 18339919312364157380 +10764073 3 17059791026153752195 +107951 10 18200869574473302581 +10803635 8 18411699851405502570 +11578080 2 17763488131623100713 +12539773 59 17023192659761382631 +12895836 83 18335136445331458080 +12895837 130 18041292032134499748 +13257819 37 18336813205396321597 +13761468 95 17607801700113890740 +14468879 13 17970362415981023427 +14910302 57 18200019776444274048 +14955137 171 18046054120368758091 +15163728 17 17975697195155349377 +15463212 79 18187075140235543386 +15475509 8 18123726902994143087 +15664445 248 17471852983870159437 +1813 80 17977098291028753155 +20600515 1 17469280045146416687 +20693207 138 17987224698472553680 +21285901 2 17625224853150669559 +21756936 100 17313386691045737792 +22907989 373 17896575372184120671 +23559900 14 17346592015466567296 +312425 83 18334021566995810964 +3729539 64 17840871776205638135 +4394409 98 17908138772981994350 +469060 322 18046089269316076730 +484985 159 17203612609416297846 +508706 21 18343297089547253310 +531348 171 18260545577172755274 +58260988 587 17836369242643059425 +58260988 647 16413484944357201135 + +> +512.48 +11 +4.25 +2.63 +26.72 +2.35 +-0.5 +-3.17 +3.66 +-7.77 +2.62 +0.37 +-0.42 +0.95 + +> +1049.083 + +> +292 + +> +2 +5 +10 + +$$$$ +4633 + -OEChem-09031415243D + + 50 50 0 0 0 0 0 0 0999 V2000 + -1.3674 0.9308 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2497 -0.4193 0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3658 3.2175 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7331 -0.5658 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8795 1.6679 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2790 -0.5084 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2012 -1.8001 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2599 -0.4682 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7989 0.9241 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7438 -3.0241 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7792 -0.4577 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0619 -2.6043 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9009 -1.6268 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7608 -3.9232 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6809 0.7338 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6925 2.0197 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7564 2.1461 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2913 0.8550 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4718 1.7775 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9391 -4.8804 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4834 3.0635 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8730 2.9424 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8668 -0.8708 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8251 -1.1356 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2881 -1.8090 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8034 -1.8536 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8776 -1.2346 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9572 0.4904 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1501 1.5450 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1468 1.3608 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0425 -3.9199 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2138 -3.1161 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6585 -3.0906 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1418 -0.1486 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2074 -1.4454 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1806 0.2535 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2852 -2.7821 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9641 -2.1450 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0063 -2.0467 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6820 -1.4415 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5242 -3.7364 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8803 -4.3948 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6878 0.0427 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1841 -5.1131 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7012 -5.8187 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8271 -4.4509 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0328 3.9767 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4779 3.7628 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3194 0.8245 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4463 2.4287 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 49 1 0 0 0 0 + 5 50 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 21 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 47 1 0 0 0 0 + 22 48 1 0 0 0 0 +M END +> +4633 + +> +1 + +> +1 +106 +44 +94 +110 +98 +38 +42 +120 +101 +14 +3 +97 +103 +104 +83 +87 +62 +43 +99 +71 +113 +91 +60 +30 +114 +92 +96 +50 +121 +33 +37 +32 +122 +109 +52 +23 +73 +85 +80 +45 +56 +20 +58 +117 +88 +116 +81 +54 +40 +78 +35 +6 +25 +55 +72 +29 +112 +63 +7 +108 +90 +61 +64 +13 +95 +21 +18 +68 +15 +107 +66 +47 +53 +69 +84 +111 +10 +9 +34 +36 +46 +74 +102 +124 +49 +48 +26 +4 +57 +28 +119 +16 +100 +82 +75 +86 +39 +89 +118 +59 +41 +11 +19 +17 +79 +123 +2 +51 +27 +31 +5 +8 +22 +76 +12 +24 +65 +115 +70 +105 +77 +93 +67 + +> +22 +1 -0.43 +13 0.28 +15 0.08 +16 0.09 +17 0.63 +18 -0.15 +19 0.1 +2 -0.36 +21 -0.15 +22 -0.15 +3 -0.57 +4 -0.81 +43 0.15 +47 0.15 +48 0.15 +49 0.4 +5 -0.9 +50 0.4 +6 0.27 +7 0.27 +8 0.27 +9 0.28 + +> +11 + +> +7 +1 2 acceptor +1 20 hydrophobe +1 3 acceptor +1 4 cation +1 5 cation +1 5 donor +6 15 16 18 19 21 22 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000121900000001 + +> +60.5613 + +> +35.52 + +> +10622 236 17843660370487504855 +11059845 2 17199403481663341065 +11135926 11 18337664334454008500 +11756154 67 18050010982557565742 +12107183 9 18126013672236035785 +12293681 25 17968961746037363786 +12596602 18 17273421784111936769 +12969540 37 18336259025792641710 +12990986 174 17978508633755865390 +13533116 47 18412828001817114609 +13690498 29 18043538204907381342 +13785724 45 18268721519228757695 +13911852 28 18412539899743055479 +13955234 65 18341893047553137784 +14863182 85 18336264656500229908 +14866123 147 17908703930511071977 +15250474 111 18126557049865460695 +15537594 2 18340210794809632253 +16120349 21 17982460304347070745 +17492 89 18410571738883568335 +17859628 70 18410575110865730720 +20028762 73 18269271438836679518 +20286276 3 18266458707351482068 +20645477 70 18187357791901586417 +20775530 9 18268419136346202578 +21049683 118 13038898890066265301 +21315763 178 18271242849936844205 +21521721 280 18196937893119309696 +23379529 103 18196370312842554598 +23559900 14 18266728108768649477 +239999 70 17604426422095359056 +314194 84 18267303312843690289 +325973 47 18410012152101770667 +3421961 26 18411697660645146618 +3737641 26 18410012139147147263 +56633871 153 18342739581723850067 +7970288 3 18194117404896022142 +88748 71 18337111159540112911 + +> +425.18 +14.29 +5.64 +0.85 +17.81 +5.04 +0.04 +13.59 +1.24 +-9.39 +-1.08 +0.62 +0.13 +-0.5 + +> +846.624 + +> +254.5 + +> +2 +5 +10 + +$$$$ +4632 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + 4.3765 0.6456 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4351 -1.5774 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1022 -2.1355 -1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5001 -0.5950 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8849 -1.0328 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0163 -0.1803 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0953 -0.8876 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1743 0.1031 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0992 0.2357 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4051 -0.4689 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4837 0.5217 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8030 1.0652 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3149 -0.6073 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8882 1.8833 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4001 0.2110 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1867 1.4562 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0271 1.3629 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7018 0.3284 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8922 -0.6878 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9644 1.0643 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8120 1.4410 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5110 -1.5722 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7227 2.8530 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4115 -0.1212 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0316 2.0933 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0196 -1.6790 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5209 2.3104 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1469 0.7450 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0331 1.6107 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 5 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 12 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 +M END +> +4632 + +> +0.6 + +> +1 +2 + +> +26 +1 -0.36 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.28 +18 0.15 +19 0.15 +2 -0.53 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.45 +3 -0.57 +4 0.09 +5 0.4 +6 0.09 +7 0.08 +8 -0.15 +9 0.08 + +> +3 + +> +5 +1 1 acceptor +1 2 donor +1 3 acceptor +6 4 7 8 9 10 11 rings +6 6 12 13 14 15 16 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000121800000001 + +> +64.4044 + +> +25.371 + +> +10498660 4 18059292050755812305 +11471102 22 16226045570034976526 +12236239 1 18261106383351744751 +12251169 10 15791736312304941816 +12491281 212 18410292544993505834 +12788726 201 17539426718130238038 +12916748 109 18271815622116091389 +13538477 17 18337098055806168727 +13764800 53 18201165369192776731 +13965767 371 17903932049730467465 +14252887 29 15936405611776898592 +14739800 52 18128233745210890256 +14787075 74 17970634219161083691 +15209294 21 18260543450799920476 +15309172 13 16805602581558097690 +15342168 16 17313674853312492964 +15534591 1 18409165540984889834 +15775835 57 18408886213391548497 +16945 1 18271527597351353015 +1813 80 17755573846641772602 +19784866 140 14548750481962792100 +19862831 5 12031783669336125397 +200 152 17458338663562965807 +204376 136 17530969124296074474 +20645477 56 18130791191480627932 +20671657 53 11600001050682655066 +21524375 3 18334580152413191660 +21713013 43 13901605434556760013 +22079108 93 17895198860482070785 +22854114 59 17022903445205760993 +23114952 82 16915676777768503165 +23402539 116 18060411430474551157 +23402655 69 15554170281210736193 +23526113 38 16558760004819326822 +23557571 272 17774445013315579079 +23559900 14 17704078365693774974 +26918003 58 15285359518247183045 +283562 15 15367590068943499620 +2838139 119 17773864476094268176 +296302 2 17967249780604992121 +298252 57 18343586252230567042 +3472631 163 18343586205413591181 +4340502 62 17458633302725085515 +474 4 18041000699827750460 +568465 68 15430044235691512985 +633830 44 18261114041262752198 +7364860 26 17700134292588421687 +76465 3 12036031121915637665 +77492 1 18261103076163746663 +7808743 9 18130230346151522009 + +> +332.24 +8.57 +1.66 +1.24 +2.24 +0.03 +-0.22 +-4.8 +0.41 +-0.7 +-0.1 +0.55 +0.35 +-1.05 + +> +721.599 + +> +181.9 + +> +2 +5 +10 + +$$$$ +4631 + -OEChem-09031415243D + + 42 42 0 1 0 0 0 0 0999 V2000 + -0.1533 -0.7351 -1.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0783 0.3011 -3.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6580 0.8653 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0290 0.1149 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6648 0.7023 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4692 -0.3597 -1.8487 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1536 1.1410 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4050 -1.3962 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8334 1.8889 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5840 0.4957 2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7258 -1.2871 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6309 -0.4812 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7028 -2.6619 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5215 -1.0561 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5934 -3.2365 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5027 -2.4336 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9140 1.5206 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9819 2.6727 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1396 3.9449 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7334 1.2755 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4389 1.4075 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4168 -0.8750 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9337 1.8592 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9063 -0.3962 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3054 -2.1086 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7210 -1.9327 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8511 2.4944 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9831 1.2025 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6412 2.5879 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5410 -0.0261 2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7107 1.2531 3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8418 -0.2295 3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7871 0.9239 -3.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0358 -3.3286 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2247 -0.4663 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5835 -4.3098 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1922 -2.8811 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7570 0.8636 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0099 1.8501 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9016 2.4531 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1835 4.7382 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2267 4.2174 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 +M END +> +4631 + +> +0.8 + +> +5 +40 +125 +23 +65 +34 +109 +183 +264 +241 +211 +165 +89 +42 +291 +20 +289 +294 +286 +280 +16 +274 +273 +261 +147 +299 +156 +275 +50 +272 +301 +193 +149 +195 +231 +12 +284 +198 +232 +145 +133 +99 +79 +26 +161 +265 +31 +128 +167 +252 +152 +236 +97 +41 +262 +116 +234 +150 +201 +256 +53 +196 +74 +110 +281 +244 +177 +98 +77 +191 +199 +240 +119 +59 +249 +101 +188 +253 +114 +285 +47 +237 +277 +246 +129 +103 +82 +80 +45 +213 +258 +126 +180 +200 +48 +73 +76 +144 +174 +64 +62 +17 +226 +91 +38 +197 +194 +222 +61 +220 +63 +162 +212 +217 +186 +51 +176 +297 +66 +83 +43 +270 +85 +263 +151 +52 +57 +239 +166 +68 +120 +269 +112 +71 +155 +138 +189 +248 +192 +141 +171 +6 +32 +72 +95 +81 +136 +96 +118 +187 +2 +170 +21 +139 +250 +243 +58 +214 +255 +247 +107 +181 +84 +70 +11 +28 +233 +3 +283 +78 +206 +22 +268 +54 +75 +216 +100 +111 +279 +225 +102 +9 +235 +203 +25 +69 +205 +164 +210 +172 +132 +271 +168 +55 +123 +267 +300 +115 +202 +282 +207 +92 +39 +154 +90 +251 +276 +127 +10 +173 +238 +88 +278 +298 +27 +160 +49 +122 +44 +227 +124 +159 +29 +7 +14 +146 +108 +293 +106 +60 +19 +292 +158 +184 +37 +135 +178 +117 +215 +229 +157 +130 +219 +242 +163 +148 +8 +182 +56 +179 +93 +134 +15 +1 +218 +4 +259 +254 +113 +18 +288 +257 +290 +175 +224 +46 +296 +105 +36 +230 +260 +266 +13 +104 +221 +137 +33 +131 +245 +142 +121 +208 +223 +287 +190 +209 +153 +67 +295 +204 +143 +24 +185 +35 +94 +228 +87 +169 +86 +30 +140 + +> +26 +1 -0.36 +11 0.08 +12 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.42 +18 -0.29 +19 -0.3 +2 -0.68 +24 0.36 +3 -0.36 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.9 +40 0.15 +41 0.15 +42 0.15 +5 0.27 +6 0.28 +7 0.27 +8 0.28 + +> +9 + +> +9 +1 1 acceptor +1 19 hydrophobe +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +3 7 9 10 hydrophobe +6 11 12 13 14 15 16 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000121700000005 + +> +46.2179 + +> +45.679 + +> +10291535 26 17408810264568551416 +10366900 7 17386559142365644759 +11640471 11 17917983945639672147 +12156800 1 16319846255704869209 +12403259 327 17610645028519038009 +13009979 54 17915997128033984846 +13965767 371 16837401303884161995 +14123250 116 17911808173489565976 +14468879 13 17460567399086189829 +14713325 29 17342399684687495766 +14787075 74 17837492221607786551 +15534591 1 18057055819944912508 +17357990 137 17988642943528105038 +20510252 161 17398098839364442750 +20739085 24 18267578001820007474 +20905425 154 15979987095784841587 +21756936 100 18055934318380415552 +22182937 141 17689725576796198132 +23419403 2 17530967938953757192 +2803657 2 17916564501729523761 +31174 14 18116449063049940073 +3797600 57 17916045588524090827 +394222 165 17536273202669122352 +4175511 71 18051415067622926606 +469060 322 16883285478709839713 +539174 4 18411979152490821540 +568465 68 17461160941817567907 +6992083 37 17769072571747893751 +8988823 20 18262536801404806665 + +> +368.42 +6.15 +3.96 +2.41 +2.18 +1.24 +0.3 +3.98 +-2.14 +-5.6 +-0.38 +3.25 +0.1 +-2.25 + +> +733.526 + +> +219.4 + +> +2 +5 +10 + +$$$$ +4628 + -OEChem-09031415243D + + 30 32 0 0 0 0 0 0 0999 V2000 + -4.0523 0.6245 0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6816 -1.7335 -0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4100 -2.4292 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8788 -1.9272 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6461 0.0412 -0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7730 1.5661 0.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3588 0.7231 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1684 -0.6777 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6817 1.2038 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5636 2.9988 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7282 0.3086 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5182 -1.0351 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2493 -1.5643 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0406 1.0180 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2100 -1.2320 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3343 -0.2750 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6505 -0.6750 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4896 3.7340 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7430 -0.6691 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9255 2.2521 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2965 3.2278 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4149 3.4105 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1079 -2.6298 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8228 1.7638 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2776 -0.6511 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2853 -0.8930 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3992 3.5805 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3586 3.3933 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3742 4.8092 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8124 -2.2282 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 13 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 29 1 0 0 0 0 +M END +> +4628 + +> +0.6 + +> +1 +2 + +> +22 +1 -0.36 +10 0.37 +11 0.08 +12 0.08 +13 -0.15 +14 -0.05 +15 0.47 +16 0.03 +17 0.56 +19 0.71 +2 -0.36 +20 0.15 +23 0.15 +24 0.15 +3 -0.57 +30 0.5 +4 -0.65 +5 -0.57 +6 -0.57 +7 0.1 +8 0.09 +9 -0.15 + +> +2.6 + +> +11 +1 1 acceptor +1 16 anion +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +3 4 5 19 anion +5 1 2 11 12 17 rings +6 6 7 8 14 15 16 rings +6 7 8 9 11 12 13 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000121400000001 + +> +55.1368 + +> +56.397 + +> +10062212 137 18342451556483883903 +10967382 1 18339642355608418616 +11132069 177 18341607097046106242 +11471102 20 18339918311794825055 +11680986 33 18122064466280123488 +12032990 46 18413392016474239794 +12403259 226 18336258042107967781 +12553582 1 18410567379491957843 +13132413 78 18412827975462131405 +13140716 1 18196940087509234227 +138480 1 18338797921951838617 +13862211 1 18412821378413658422 +14790565 3 18339935886712056976 +15196674 1 18412262826432505442 +15442244 35 18412826906305308009 +15536298 74 18201154472264810136 +16945 1 18411702131727122755 +17804303 29 18343303682084389417 +18785283 64 17972889325830632617 +193761 8 17763181745228949850 +200 152 18060412526313742487 +20510252 161 18198339564069191008 +20645477 70 18191575570551504415 +20671657 1 18195814200207984725 +21029758 11 18413105065398441553 +21029758 27 18408329890599019093 +21267235 1 18340778086548189383 +21421861 104 17755302275257831378 +21501502 16 18125723628593515823 +221490 88 18192155017105278635 +22182313 1 18265026155005727332 +2255824 54 18265617769522883141 +2334 1 18340204214925152272 +23366157 5 17970904694330987912 +23402539 116 18343012264168873798 +23419403 2 17630013054137898048 +23463225 33 18410856551355920514 +23557571 272 18200320892480405236 +23558518 356 17615677870874912450 +23559900 14 18267858553230536577 +25147074 1 18058178396274886355 +2748010 2 18340474656078248880 +3071541 12 18122627411981145448 +3071541 158 18408603694790727357 +3091708 16 9355628455497560344 +335352 9 18412262814133055885 +34934 24 18339074878896812219 +5104073 3 18413388752299206259 +537710 114 18409454691368611548 +6992083 37 18270134400466379345 +7164475 11 18191023401002932478 +7364860 26 18197497539535582568 +81228 2 18122642564731020744 +8809292 202 18261958543571153259 +9709674 26 18120372314033367323 +9981440 41 17329422264661708953 + +> +356.68 +7.23 +3.1 +0.68 +1.42 +2.86 +0.02 +-3.6 +0.1 +-1.23 +0.39 +-0.08 +0.19 +-0.24 + +> +790.977 + +> +189.3 + +> +2 +5 +10 + +$$$$ +4614 + -OEChem-09031415243D + + 37 39 0 0 0 0 0 0 0999 V2000 + 1.1008 -0.8497 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1955 0.1563 1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9584 0.2506 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9204 1.4043 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2053 -0.5331 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3050 0.8320 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7103 0.3634 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1604 0.3385 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1016 -1.6435 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5129 1.5810 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9839 0.3234 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4408 -1.5252 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6444 -2.8542 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8994 1.9398 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3000 1.9490 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3123 -2.6048 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5159 -3.9338 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0729 2.6670 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4734 2.6763 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4640 0.2364 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8499 -3.8092 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8598 3.0353 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4392 1.2158 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4164 -0.5373 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7898 1.2361 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6962 -0.5417 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8401 -0.6246 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3885 -2.9778 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2971 1.6605 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0121 1.6789 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3494 -2.5109 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1566 -4.8712 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3741 2.9463 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0861 2.9631 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5283 -4.6502 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7734 3.6015 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1576 0.1074 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 33 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +4614 + +> +0.8 + +> +2 +15 +14 +3 +8 +17 +12 +13 +4 +1 +7 +11 +18 +16 +9 +5 +10 +6 + +> +33 +1 -0.28 +10 0.05 +11 0.06 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.65 +20 0.66 +21 -0.15 +22 -0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.5 +4 -0.57 +5 0.09 +6 0.17 +7 0.3 +8 0.18 +9 0.05 + +> +5 + +> +6 +1 2 acceptor +1 3 acceptor +3 2 3 20 anion +5 1 4 5 6 7 rings +6 10 14 15 18 19 22 rings +6 9 12 13 16 17 21 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000120600000002 + +> +47.4464 + +> +30.505 + +> +10319926 262 18269820018167061176 +10411042 1 17977949312707177575 +1100329 8 18339367473929182097 +11036077 4 18335970979405172690 +11582403 64 16445847754628991589 +12107183 9 18118675527516464058 +121448 382 18341888555106906221 +12523318 42 18338782525163495882 +12788726 201 18192443080582894150 +13004483 165 18123472949249602923 +13052359 8 18409449176424855509 +13134695 92 17621035795579854895 +13140716 1 18050293857815226435 +13149001 5 17552958076735641447 +13899415 180 17839450430131276319 +14178342 30 18410013239175889134 +14790565 3 17906742392923938228 +14866123 147 18409730655538843435 +15842332 3 17750532826351142100 +15927050 60 18268149756018801935 +17138139 8 17912043306581030413 +17539 30 18340200912053162519 +19427546 20 18263654007976264036 +19591789 44 18121514457538217359 +204376 136 18265336105536131757 +20554085 129 17984958437230079105 +21033648 29 18266164038346443256 +21236236 1 18412825798208760620 +22182313 1 17774740700734620718 +22224240 67 18270127808155966073 +2255824 54 17548420302511912039 +23419403 2 17345461777463374761 +23557571 272 18201170909616270700 +23558518 356 18189060969931154640 +23559900 14 18193266623566584396 +23929065 36 18199165425660046320 +255183 451 8284185156366402433 +283562 15 18337667632583151338 +3027735 51 18413108372534315687 +3091708 16 9055323221200727363 +394222 165 16909483096211025321 +4073 2 18341894079167954702 +4409770 3 18335976550088655039 +497634 4 18115306804077001580 +5104073 3 18340193164712824200 +53917941 68 18339068298964873093 +58779409 54 18340480153525371519 +59755656 520 18268434546609570508 +7226269 152 18337949103723596703 +77188 2 17834116720883789543 +81228 2 18266194983363251343 +9981440 41 17560509608800130374 + +> +430.16 +9.64 +4.76 +1.1 +21.93 +3.82 +-0.2 +-3.75 +-1.18 +-8.74 +-0.86 +-0.06 +-0.58 +-0.31 + +> +940.587 + +> +234.6 + +> +2 +5 +10 + +$$$$ +4601 + -OEChem-09031415243D + + 43 44 0 1 0 0 0 0 0999 V2000 + 0.5761 1.1598 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2578 1.1232 -0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4197 0.2969 0.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2780 -1.1181 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7964 0.8802 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8827 0.6405 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0471 -2.1505 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8943 1.6093 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4821 -1.3367 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8116 0.6072 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0074 1.6733 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1724 -3.4444 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2692 -1.9181 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3570 -2.6305 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0297 -3.6843 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0795 1.1446 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2754 2.2107 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5227 0.9410 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2259 2.0496 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3114 1.9463 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2788 0.3447 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0165 0.5356 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0242 -0.3300 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6896 1.7130 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7470 2.6074 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7195 -0.5320 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6424 -0.0164 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2198 1.8905 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4275 -4.2771 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6329 -1.5197 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1135 -1.2447 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5065 -2.8536 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5101 -2.8169 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0690 -4.6915 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8862 0.9385 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4568 2.8340 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5887 0.7423 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0107 0.0610 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2551 1.8224 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2446 1.6592 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1869 3.0399 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0444 2.1684 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2987 2.3644 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 10 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 17 2 0 0 0 0 + 11 28 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 43 1 0 0 0 0 +M END +> +4601 + +> +0.8 + +> +4 +39 +16 +38 +18 +29 +25 +12 +28 +40 +5 +6 +20 +26 +1 +10 +35 +41 +21 +30 +23 +33 +24 +32 +15 +42 +7 +34 +9 +17 +31 +19 +11 +3 +8 +14 +36 +37 +27 +2 +13 +22 + +> +29 +1 -0.56 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.27 +19 0.27 +2 -0.81 +20 -0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.57 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +4 -0.14 +43 0.15 +5 -0.14 +6 0.28 +7 -0.14 +8 0.27 +9 -0.15 + +> +6 + +> +4 +1 1 acceptor +1 2 cation +6 4 7 9 12 14 15 rings +6 5 10 11 16 17 20 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000011F900000004 + +> +61.8806 + +> +20.297 + +> +107951 10 18041860479593162418 +11578080 2 15940063523279187335 +12592029 89 18335139730875425216 +12707595 3 17615979807497612787 +12788726 201 18051120686364683810 +13004483 165 17550100806934592054 +13149001 5 17774151460885979896 +13257819 101 17241028926117451589 +133893 2 17979089183983638520 +13681431 1 17621597216049813915 +14251751 93 18410851088014984827 +15502722 9 18195810665686952189 +15906896 17 18191590954507453226 +16752209 62 18197479917247629346 +17539 30 17911512413382758718 +1813 80 11314314901498636448 +18222031 100 11169921584257540792 +20197701 30 18411695474190294744 +204376 136 18411420600599670401 +21524375 3 18409167731375960881 +21756936 100 17968379069610608456 +22224240 67 18341905125428247249 +23419403 2 17621936037446269699 +23558518 356 17902504127981540944 +23559900 14 17757265981940430027 +23598288 3 17827661445046092004 +23728640 28 18268149936670698186 +298252 57 18341891896221833762 +3027735 51 17915742174902450694 +3411729 13 18192152599128608569 +3729539 64 18053971471345079222 +3759504 43 18336550507446994420 +394222 165 18263356988943060760 +53917941 68 18268691969964686796 +559249 180 18410854378782833862 +6138700 20 18050576145163417278 +633830 44 17844825705918544309 +6669772 16 18343027649285274846 +7364860 26 18123470475569635745 +81228 2 17762603384795811657 +81539 233 18335983047804260125 +9841814 1 17540818291896934513 +9862522 239 18409728499491153835 + +> +400.74 +7.56 +4.08 +1.6 +5.98 +4.25 +-0.24 +-10.55 +-0.26 +0.3 +1.18 +-0.1 +0.95 +-0.23 + +> +838.468 + +> +228.3 + +> +2 +5 +10 + +$$$$ +4595 + -OEChem-09031415243D + + 41 44 0 1 0 0 0 0 0999 V2000 + 0.8253 1.0488 1.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6613 -1.3397 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 0.1029 -0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7173 1.4580 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3784 -1.2331 0.7488 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6255 -2.5795 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5502 -2.6918 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3560 -1.4474 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9324 -0.2196 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4288 -0.0313 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1877 -1.1067 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0343 0.6775 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1036 -0.0514 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4676 -2.4125 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2357 2.0395 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3599 0.5168 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2713 0.2321 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5932 1.3090 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4876 2.6193 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5321 1.8676 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6759 2.1346 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0214 -0.8932 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0529 -1.1833 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2331 -2.6834 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3178 -3.4153 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1450 -3.5740 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1777 -2.8279 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5381 -1.0612 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8545 -1.9643 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9914 -2.8959 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1801 -2.0056 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8264 -3.1292 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4334 2.6428 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1826 -0.0592 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6165 1.4793 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6446 3.6686 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4967 2.3375 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7591 3.1811 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9959 -0.5507 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4860 -1.3251 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2020 -1.6782 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 17 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 2 0 0 0 0 + 13 16 2 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 +M END +> +4595 + +> +0.6 + +> +2 +18 +1 +12 +8 +6 +5 +13 +10 +4 +15 +9 +11 +7 +14 +17 +16 +3 + +> +26 +1 -0.57 +10 0.6 +11 0.26 +13 -0.15 +14 0.26 +15 -0.15 +16 -0.15 +17 0.01 +18 -0.3 +19 -0.15 +2 0.05 +20 -0.15 +21 0.08 +22 0.18 +3 0.05 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 -0.57 +5 0.06 +7 0.18 +8 -0.33 +9 -0.09 + +> +2.6 + +> +7 +1 1 acceptor +1 2 cation +3 3 4 17 cation +5 2 8 9 12 13 rings +5 3 4 17 18 21 rings +6 12 13 15 16 19 20 rings +6 5 6 7 8 9 10 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000011F300000002 + +> +38.0407 + +> +35.697 + +> +10062212 137 18409442583687129090 +10369192 42 12542700447014086254 +10411042 1 17546165667530279266 +10498660 4 18410852174868817461 +10948715 1 18409170986887285703 +11370993 70 18411420605063215684 +11578080 2 12031501021749636459 +11640471 11 18187653513157866742 +12173636 292 18412259553904627669 +12403260 363 18336539525595329270 +12788726 201 17319320970001853682 +13583140 156 17458352904978187729 +13911987 19 16128094580922958960 +14251751 93 18342738524559937327 +14739800 52 18124017191270151504 +14767858 380 18341595029026612781 +14790565 3 18128266597247211185 +15196674 1 18409167735923888900 +15420108 30 16973654941546642048 +16752209 62 18342165717546184987 +17492 89 18410296947515235190 +18186145 218 18269855163119708446 +20715895 44 18266737970055947541 +20871999 31 18271804678850664039 +21033650 10 18198650833170827924 +21524375 3 18260832570385726066 +22393880 68 18271535298839794188 +23227448 37 18411421704648664141 +23366157 5 18045784477230772139 +23402539 116 18412257359355687366 +23557571 272 18130231552672717870 +23559900 14 18059295349628149742 +25147074 1 18266441154041546579 +335352 9 18336266739574985022 +345986 75 17171214258986446288 +350125 39 18340490058141942593 +394222 165 18188770535299159642 +404807 14 16189757022586461286 +4340502 62 17241057513735946833 +474 4 18040158409242922904 +5104073 3 18333731342711932248 +57724786 102 16733280014251052676 +6328613 192 18188220879445853796 +633830 44 17603308167662300056 +9709674 26 18341623658767385214 +9981440 41 18263924509311643986 + +> +431.94 +9.46 +3.02 +0.99 +4.26 +0.52 +-0.02 +-4.55 +1.62 +-1.5 +0.14 +0.17 +0 +-1.4 + +> +959.177 + +> +232.5 + +> +2 +5 +10 + +$$$$ +4594 + -OEChem-09031415243D + + 43 45 0 1 0 0 0 0 0999 V2000 + 0.2799 0.7535 -0.8523 S 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6802 -1.1956 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4072 2.2559 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1752 -0.0818 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5022 1.0085 -0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7125 -0.8269 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0758 1.3692 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1692 -0.0049 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6466 0.2489 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4644 -0.6385 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3970 0.2739 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6042 0.3371 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8250 -0.3553 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0850 -0.8048 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3120 0.7890 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9174 -1.8598 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9691 0.6219 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4043 1.6113 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9650 -1.7284 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8306 -0.3083 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3395 -1.4631 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7599 1.1362 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2567 -2.2506 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6184 1.1125 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9382 -1.0730 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7767 0.4398 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5082 1.8901 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0477 -1.6254 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6371 -2.3342 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6348 -2.6025 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2846 1.5336 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7213 2.5182 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5932 -2.6284 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0290 -2.1717 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9177 2.1983 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3008 0.5521 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1989 0.9483 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8888 -2.8477 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4800 -2.8993 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8790 -1.8507 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2495 2.0066 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7108 1.1318 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3713 1.1144 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 23 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 16 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 22 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 24 43 1 0 0 0 0 +M END +> +4594 + +> +0.8 + +> +3 +28 +53 +4 +60 +13 +16 +42 +49 +58 +9 +61 +47 +19 +27 +12 +50 +29 +5 +45 +15 +30 +18 +55 +52 +1 +40 +2 +38 +35 +21 +57 +33 +6 +39 +26 +34 +32 +46 +10 +48 +20 +36 +25 +11 +59 +17 +43 +14 +22 +44 +8 +41 +37 +23 +7 +56 +51 +54 +31 +24 + +> +29 +1 0.3 +10 -0.14 +11 0.2 +12 -0.15 +13 0.08 +14 0.23 +15 -0.14 +16 0.14 +17 -0.15 +18 0.16 +19 -0.15 +2 -0.36 +20 0.08 +21 -0.15 +22 0.14 +23 0.28 +24 0.28 +27 0.27 +3 -0.5 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +4 -0.36 +5 0.03 +6 -0.57 +7 -0.62 +8 0.34 +9 0.17 + +> +5 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 7 acceptor +3 5 6 11 cation +5 5 6 11 12 14 rings +6 12 14 17 19 20 21 rings +6 7 9 10 13 15 18 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000011F200000003 + +> +76.0797 + +> +45.779 + +> +10 15 18337665417181386400 +10673678 19 18047200919571191076 +11315181 36 18272092716991116321 +11524674 6 17917991681377777135 +12107183 9 17197720116138982739 +12236239 1 16128656357643108143 +12516196 113 18411138047623046293 +12596602 18 17131551742797835059 +12616971 3 17203320118096068164 +12730499 353 18342458184340802896 +13402501 40 18408888438416943650 +13533116 47 17704073966988120734 +13668630 136 13045936893580447032 +13685833 64 18410577279417890355 +13914758 101 17274829009104040745 +14251764 18 17275386499410262665 +14294032 229 16444744931613138069 +14341114 176 18342178877404841240 +14386348 63 18335704939886834670 +14617045 38 18186520986190794107 +14856354 85 15213028155099959259 +14933364 13 18412545409969818385 +15183329 4 18271811193962741547 +15475509 35 17750216047255221514 +15537594 2 16950276317477908107 +17844677 252 18272658934592080752 +1813 80 17240762899858425620 +21033648 29 18130208424638183393 +21033650 10 16661493870424864780 +21267235 1 17967541199069355163 +21623969 137 18130793356123449110 +221357 26 18272650130236087216 +2215653 11 18410852153583683815 +22224240 67 18272081747370309482 +2297311 6 18114185220253653173 +23035841 295 17894630340035187715 +23559900 14 18337387249134503089 +239999 70 18408324393742428706 +3004659 81 17458350749031231476 +335352 9 18113899369464702501 +3383291 50 17750521840178974395 +34797466 226 17603591837630991604 +3545911 37 18334575737709076691 +4073 2 18261396701650787658 +4325135 7 17821731658926721044 +465052 167 18272374157502807974 +5104073 3 18271802368569865512 +5283156 175 16081080459618640384 +542803 24 15769779065108850034 +59755656 215 18333732386199509027 + +> +465.21 +20.25 +1.9 +0.96 +10.27 +0.36 +0.03 +0.97 +0.99 +-1.67 +-0.01 +-0.22 +-0.03 +2.1 + +> +990.212 + +> +263.2 + +> +2 +5 +10 + +$$$$ +4581 + -OEChem-09031415243D + + 22 22 0 1 0 0 0 0 0999 V2000 + -2.1802 0.0432 1.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8261 -0.2960 -0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9708 -0.1741 -0.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7525 0.4361 0.2163 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2781 0.2427 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5287 -0.3774 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5565 1.3417 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2664 -1.0377 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9357 1.1603 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6456 -1.2190 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4802 -0.1200 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0040 1.4988 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3488 -1.4506 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2033 -0.0986 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1479 2.3456 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3633 -1.9064 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5751 2.0248 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0644 -2.2183 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1454 0.1577 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4454 -0.6784 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1887 0.8120 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2476 0.5696 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 +M END +> +4581 + +> +0.4 + +> +2 +6 +7 +8 +5 +3 +1 +4 + +> +19 +1 -0.68 +10 -0.15 +11 0.08 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.4 +2 -0.53 +20 0.36 +21 0.36 +22 0.45 +3 -0.99 +4 0.42 +5 -0.14 +6 0.27 +7 -0.15 +8 -0.15 +9 -0.15 + +> +2 + +> +6 +1 1 acceptor +1 1 donor +1 2 donor +1 3 cation +1 3 donor +6 5 7 8 9 10 11 rings + +> +11 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000011E500000002 + +> +21.7851 + +> +30.448 + +> +10219947 1 18409169909203675380 +11062470 55 17022901237613650559 +11401426 45 18410001139973214020 +12138202 97 16877941663510554723 +124424 183 17385719184359405274 +12897270 3 18335414681944382525 +14128692 85 18059846316021012791 +14325111 11 18337107964005342917 +14911166 2 18335143098562314758 +14993402 34 18343301474571400326 +16945 1 18335993012291735232 +20201158 50 18113336388317797227 +21293036 1 18334293175746950710 +23402539 116 15625935418214767685 +23402655 69 18263070055648576517 +2748010 2 18048047547185548914 +29004967 10 18187656777480795640 +5084963 1 18273492385875152256 + +> +209.66 +5.33 +1.2 +0.88 +1.58 +0.09 +-0.18 +-0.56 +1.04 +-0.57 +0.01 +0.65 +-0.02 +-0.17 + +> +429.833 + +> +121.6 + +> +2 +5 +10 + +$$$$ +4528 + -OEChem-09031415243D + + 36 38 0 1 0 0 0 0 0999 V2000 + -0.4099 -2.2474 0.1512 N 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0092 -0.0862 1.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4637 -0.2967 -1.1218 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2444 -1.8278 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7660 0.4714 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7662 -1.6819 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8086 -0.1877 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7300 0.0929 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9330 0.5409 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8620 1.8519 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4573 -3.7056 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0146 1.9126 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6622 0.3791 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9438 0.1598 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9801 2.5674 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8204 0.7360 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1021 0.5165 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0403 0.8046 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6128 -0.0253 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3752 -2.1204 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2081 -2.3400 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1383 -1.9077 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4320 -2.1561 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0639 2.3769 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9213 -4.0132 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5557 -4.1231 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0183 -4.1593 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8816 2.4832 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7325 0.3202 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0049 -0.0645 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0445 3.6353 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8123 0.4659 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0473 -1.0893 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7734 0.9568 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0521 0.5692 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9422 1.0813 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 32 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 15 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 36 1 0 0 0 0 +M END +> +4528 + +> +0.6 + +> +2 +1 +4 +5 +3 +7 +6 +8 + +> +28 +1 -0.81 +10 -0.15 +11 0.27 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +2 -0.9 +24 0.15 +28 0.15 +29 0.15 +3 0.29 +30 0.15 +31 0.15 +32 0.4 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +4 0.27 +5 -0.14 +6 0.41 +7 -0.14 +8 -0.14 +9 0.1 + +> +1.8 + +> +6 +1 1 cation +1 2 cation +1 2 donor +6 1 3 4 5 6 7 rings +6 5 7 9 10 12 15 rings +6 8 13 14 16 17 18 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000011B000000002 + +> +66.4352 + +> +30.467 + +> +1100329 8 14595723169448216504 +11132069 177 18341896311627750221 +12173636 292 18410004438371239884 +12236239 1 17313390045362129900 +12251169 10 18334576871158716020 +12633257 1 18271518792752903280 +13004483 165 17552332776990169654 +13140716 1 18120940773959934633 +13294875 104 17841130179007918010 +13538477 17 18041557065590642422 +13583140 156 16660360424181472157 +13764800 53 18412542080948404632 +13878862 14 17329987994024050625 +14178342 30 18263662683952580985 +14787075 74 17917142918450989257 +15042514 8 18263089970932288987 +15295992 7 17632574993924389114 +15309172 13 18408882919130435917 +15375462 189 17386287717533142376 +15490181 7 18269828718800507919 +16945 1 18335698381482076412 +18186145 218 17489586745084947300 +19049666 15 18130514050384446838 +200 152 14996279232080723544 +20028762 73 17983589773673429839 +20510252 161 18341336621428185409 +21524375 3 18272364226836708606 +21650355 55 18048585208123903946 +21731228 192 18340197514496511298 +22112679 90 17972325280496728454 +23175994 123 17346055385130815828 +23402539 116 18270390732820629167 +23419403 2 17339895916069800207 +23557571 272 18198912607412334332 +23559900 14 17973170534577049293 +25 1 17703512090950434312 +27216 239 17557964406838198136 +2748010 2 18046641009968324829 +305870 269 18265888056067381738 +350125 39 18193282888111829671 +4072396 5 18113334190054060521 +427121 178 18270699579417786083 +43471831 8 18262238815935837331 +465052 167 17605012466847060379 +495365 180 17835506142851953701 +58807428 26 18336552629303406707 +598444 67 18343301470144537920 +633830 44 17988644025854933148 +6442390 28 18341622498914926147 +7097593 13 18115289138892200520 +7364860 26 17835801898241307199 +77492 1 17385726923911688620 +81228 2 18052802921684953790 +84936 182 17839741465567829545 +90316 7 17749387031565570653 + +> +360.47 +6.18 +2.87 +1.26 +3.11 +2.44 +-0.15 +-3.1 +-1.91 +-2.04 +0.1 +0.65 +-0.15 +0.59 + +> +782.751 + +> +194.7 + +> +2 +5 +10 + +$$$$ +4507 + -OEChem-09031415243D + + 46 47 0 1 0 0 0 0 0999 V2000 + 1.9940 2.0443 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7843 -0.4647 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4889 3.3819 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6297 -2.2540 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2562 -3.4915 -1.2831 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.0310 -2.1790 -2.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6804 1.5307 -1.9155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3832 -2.6025 -1.4266 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.8465 0.5338 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2407 1.7802 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0534 -0.0166 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2021 -0.5326 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6627 2.2101 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3963 0.4739 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7965 -1.0639 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7682 2.5118 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5662 -0.9777 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1111 3.3947 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5276 -0.0282 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8395 -1.0637 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7695 -2.0549 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5392 -1.9687 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1409 -2.5073 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0890 2.6624 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6360 -1.3590 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3835 2.0407 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2101 0.8422 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9660 1.8749 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5001 -0.7038 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1059 -0.5672 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9013 4.1331 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2851 3.0783 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6984 3.8980 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2568 0.7713 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0605 -0.8712 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1470 -0.3605 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8282 -2.3205 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8952 -3.2775 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0931 3.7372 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9804 2.5058 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3483 -0.7602 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0461 -1.9646 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1919 -1.9971 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2436 2.4894 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3850 0.9619 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4979 2.1738 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 20 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 29 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 26 46 1 0 0 0 0 +M CHG 2 5 -1 8 1 +M END +> +4507 + +> +0.8 + +> +1 +39 +36 +57 +58 +41 +61 +60 +59 +6 +42 +53 +47 +37 +25 +35 +51 +50 +32 +55 +22 +46 +12 +52 +56 +19 +21 +45 +14 +27 +49 +34 +40 +30 +26 +24 +17 +33 +31 +54 +28 +48 +16 +4 +44 +7 +20 +43 +15 +13 +38 +3 +23 +8 +18 +29 +2 +5 +11 +10 +9 + +> +30 +1 -0.43 +10 -0.12 +11 -0.12 +12 -0.14 +13 -0.04 +14 -0.04 +15 -0.15 +16 0.71 +17 -0.15 +18 0.14 +19 0.14 +2 -0.43 +20 0.71 +21 0.13 +22 -0.15 +23 -0.15 +24 0.28 +25 0.28 +28 0.4 +29 0.15 +3 -0.57 +30 0.15 +37 0.15 +38 0.15 +4 -0.57 +5 -0.52 +6 -0.52 +7 -0.6 +8 0.91 +9 0.42 + +> +7.4 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 7 cation +1 7 donor +6 12 15 17 21 22 23 rings +6 7 9 10 11 13 14 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000119B00000001 + +> +70.6596 + +> +45.751 + +> +11488393 25 18412536626772462018 +11578080 2 17531795866619132349 +12160290 23 17617370684984241457 +13140716 1 17968643918509986073 +13149001 5 17832120750417795764 +13681431 1 18270386218266201104 +16945 1 18198896088382486601 +1813 80 17702397147262856887 +19930381 70 18201728387944867260 +20600515 1 16823001026139426480 +20905425 154 18189314849742715848 +22182313 1 18113893875716220895 +23419403 2 18337963302589844517 +23559900 14 17681801087066988650 +2748010 2 18041826381683710507 +465052 167 16953096715200959521 +5262128 65 17911782588722246540 +576247 118 18198630938671374371 +59755656 215 18190734435455629491 +81228 2 17478591426563916704 +84936 31 18129115565787933423 + +> +489.89 +6.01 +4.43 +2.36 +2.51 +0.48 +0.7 +-1.14 +-1.36 +-4.02 +0.94 +0.39 +-0.63 +2.72 + +> +1037.827 + +> +274.7 + +> +2 +5 +10 + +$$$$ +4500 + -OEChem-09031415243D + + 41 42 0 1 0 0 0 0 0999 V2000 + 0.3867 -0.1816 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3997 2.0951 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7646 -4.0422 0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3199 -0.8304 0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0203 -2.3297 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7915 -0.5347 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5091 -2.6065 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3027 -0.3558 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6011 -0.4475 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2815 0.7653 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6613 -0.0823 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9597 -0.1741 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9008 1.9221 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4897 0.0086 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6300 0.6152 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1845 -4.3207 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8409 2.8995 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5702 1.5926 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1757 2.7347 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7385 3.2725 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0047 -0.4348 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2840 -2.7559 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5649 -2.8456 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8246 -2.1897 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0904 -2.1262 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6834 -0.4364 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1980 -0.5892 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4442 -4.4241 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0750 0.0565 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6049 -0.1036 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9503 -0.2623 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5477 0.2206 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3478 -5.4027 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5561 -3.9496 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7754 -3.8774 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6027 3.8101 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6088 1.4659 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9084 3.4955 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2327 3.3253 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8134 3.2334 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5640 4.1707 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 14 2 0 0 0 0 + 11 29 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M END +> +4500 + +> +0.8 + +> +13 +135 +132 +147 +22 +113 +101 +154 +141 +100 +120 +48 +110 +156 +170 +92 +179 +91 +138 +121 +103 +165 +122 +23 +109 +95 +158 +90 +52 +125 +159 +168 +98 +161 +142 +74 +152 +131 +60 +114 +130 +106 +79 +116 +17 +160 +82 +134 +164 +83 +128 +45 +129 +57 +149 +180 +53 +174 +133 +31 +97 +43 +150 +66 +140 +111 +87 +94 +69 +139 +144 +58 +162 +65 +112 +63 +50 +88 +145 +136 +41 +29 +126 +163 +78 +146 +143 +119 +67 +56 +81 +64 +84 +8 +178 +9 +12 +36 +181 +28 +68 +148 +99 +76 +25 +117 +42 +108 +176 +39 +127 +71 +137 +33 +62 +153 +32 +24 +169 +171 +123 +75 +175 +72 +35 +107 +51 +55 +7 +47 +104 +85 +44 +166 +177 +77 +115 +89 +38 +157 +27 +1 +124 +70 +73 +11 +37 +30 +49 +54 +46 +105 +40 +151 +155 +173 +167 +86 +96 +59 +19 +34 +93 +172 +18 +2 +102 +80 +15 +118 +10 +16 +14 +61 +6 +21 +20 +5 +4 +26 +3 + +> +29 +1 -0.36 +10 0.08 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 -0.15 +16 0.27 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.36 +20 0.28 +26 0.15 +27 0.15 +28 0.36 +29 0.15 +3 -0.9 +30 0.15 +31 0.15 +32 0.15 +36 0.15 +37 0.15 +38 0.15 +4 0.42 +6 -0.14 +7 0.27 +8 -0.15 +9 -0.15 + +> +7 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +6 10 13 15 17 18 19 rings +6 6 8 9 11 12 14 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000011940000000D + +> +66.8739 + +> +30.45 + +> +10382601 240 18055386632624395233 +10411042 1 18049722910495959035 +1100329 8 18410008858278131314 +11101153 10 17975699390712358238 +11578080 2 17557958698663235833 +12500047 106 17976257164649120812 +12730499 353 18336266842770237847 +12788726 201 16964624660468226051 +13004483 165 17545019521368844139 +13140716 1 18338801246767916978 +13681431 1 18190726549310364883 +14178342 30 17400911398888431544 +1813 80 17913210858158361510 +18186145 218 18268435804934800549 +18219364 16 18193001645527615857 +19591789 44 18120942955925237922 +19784866 34 18339642368488351013 +21041028 32 18122631552598280467 +21524375 3 18126851731591747791 +21665056 4 17977099394539611118 +23175994 123 18047189649043807911 +23419403 2 17897147044942359766 +25 1 18269276922908822149 +2748010 2 17265548306047540932 +3084891 72 18340771567251810960 +3187 122 17685742776566258506 +633830 44 18200608010801764037 +7364860 26 18408884010057741671 +7471813 234 18126546952164836479 +81228 2 17255945785211692331 +9925002 15 17618792357929967900 + +> +394.87 +6.64 +4.85 +1.15 +4.42 +4.8 +-0.12 +-0.79 +-0.86 +-6.8 +1.85 +0.71 +-0.24 +-0.61 + +> +824.682 + +> +224.1 + +> +2 +5 +10 + +$$$$ +4498 + -OEChem-09031415243D + + 20 20 0 1 0 0 0 0 0999 V2000 + -2.5768 -0.7058 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1543 0.8011 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8299 1.1221 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3377 -0.0806 -0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3142 -1.2290 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8109 -1.2891 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4077 1.2355 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4715 0.0710 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7655 0.0749 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3137 -0.2954 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1559 -2.1831 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1581 -1.0968 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2838 -2.0399 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9673 -1.6111 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0350 2.0238 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3048 1.5682 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4478 0.3363 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5262 0.0064 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2911 2.0124 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5176 -0.6193 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 +M END +> +4498 + +> +0.4 + +> +1 +8 +6 +4 +7 +5 +3 +2 + +> +9 +1 -0.65 +19 0.36 +2 -0.57 +20 0.5 +3 -0.9 +4 0.06 +7 0.27 +8 0.27 +9 0.66 + +> +2.2 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +3 1 2 9 anion +6 3 4 5 6 7 8 rings + +> +9 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000119200000001 + +> +3.0016 + +> +30.502 + +> +16945 1 18259706692143519878 +18185500 45 18412823560203758075 +21040471 1 18264211485871999484 +23235685 24 18335137630995126068 +23552423 10 18336267851259357878 +29004967 10 17894636915703899392 +5084963 1 18410847780737199040 + +> +168.5 +3.44 +1.38 +0.78 +0.72 +0.03 +0.05 +0.12 +0.08 +-0.46 +-0.01 +0.23 +-0.03 +-0.36 + +> +331.145 + +> +100 + +> +2 +5 +10 + +$$$$ +4497 + -OEChem-09031415243D + + 56 57 0 1 0 0 0 0 0999 V2000 + -3.5630 0.1795 -0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1289 -1.7738 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2841 1.5284 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6603 -3.1542 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1982 0.0276 -1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9184 3.5753 1.7247 O 0 5 0 0 0 0 0 0 0 0 0 0 + 2.0707 1.9228 2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1971 -2.1692 2.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1946 2.5545 1.8179 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.8760 -0.6970 -0.2963 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0196 -0.4556 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0285 -1.9223 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0040 0.5225 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1169 -1.1674 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2020 -2.5777 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0237 0.5488 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6837 0.9682 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9392 -2.3727 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1186 1.2095 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1684 -0.9740 2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6073 -3.7572 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4940 2.1007 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9289 2.3421 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5644 1.0642 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6166 2.7877 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1809 -2.1137 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8975 2.1387 -2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5790 0.2620 -2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4412 -1.3722 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3425 0.7745 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3234 -0.9109 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2969 -2.6804 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5824 0.4260 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4112 0.8751 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6345 -1.9340 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9750 -0.3026 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7145 -0.5676 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0978 -3.5252 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3880 -4.0476 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0426 -4.6261 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0243 2.8764 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1114 1.5424 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2396 3.6728 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8798 -1.8134 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3572 -3.1946 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3230 1.6903 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6360 2.8250 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1887 2.7215 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0399 -0.5060 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3681 0.9039 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0941 -0.2629 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7115 -1.6345 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2638 -1.6405 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6110 0.5526 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1858 0.5589 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1009 1.8381 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 18 2 0 0 0 0 + 5 29 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 33 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 25 2 0 0 0 0 + 23 25 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 28 50 1 0 0 0 0 + 28 51 1 0 0 0 0 + 29 52 1 0 0 0 0 + 29 53 1 0 0 0 0 + 30 54 1 0 0 0 0 + 30 55 1 0 0 0 0 + 30 56 1 0 0 0 0 +M CHG 2 6 -1 9 1 +M END +> +4497 + +> +1 + +> +8 +60 +68 +73 +23 +93 +35 +81 +95 +84 +75 +31 +43 +80 +77 +50 +90 +4 +18 +88 +45 +21 +65 +24 +2 +47 +87 +34 +20 +64 +89 +83 +53 +92 +3 +13 +71 +66 +46 +7 +51 +27 +86 +61 +69 +57 +91 +63 +17 +67 +29 +70 +9 +11 +72 +62 +10 +55 +52 +48 +22 +94 +56 +76 +25 +15 +40 +26 +79 +5 +37 +82 +19 +58 +38 +49 +42 +74 +54 +41 +1 +85 +44 +39 +12 +16 +14 +78 +28 +30 +36 +59 +32 +33 +6 + +> +33 +1 -0.43 +10 0.42 +11 -0.12 +12 -0.12 +13 -0.14 +14 -0.04 +15 -0.04 +16 0.71 +17 -0.15 +18 0.71 +19 -0.15 +2 -0.43 +20 0.14 +21 0.14 +22 0.13 +23 -0.15 +24 0.28 +25 -0.15 +26 0.28 +29 0.28 +3 -0.57 +30 0.28 +32 0.4 +33 0.15 +34 0.15 +4 -0.57 +41 0.15 +43 0.15 +5 -0.56 +6 -0.52 +7 -0.52 +8 -0.6 +9 0.91 + +> +10.4 + +> +11 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 anion +1 7 acceptor +1 8 cation +1 8 donor +3 24 27 28 hydrophobe +6 13 17 19 22 23 25 rings +6 8 10 11 12 14 15 rings + +> +30 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000119100000008 + +> +77.9233 + +> +55.903 + +> +10006869 2 16898525332688669937 +10165383 225 17475846307075774465 +10290309 65 18116739407747046998 +11112241 14 17489026089113606496 +12035758 1 18114482118120183865 +12156800 1 16049789625454429471 +12467345 10 16414897721760868980 +12716301 132 17458349666931685219 +12788726 201 17331685639290274416 +13140716 1 17538892269616782139 +14787075 74 18340209566306567532 +14955137 171 17628113089455029399 +17349148 13 14907909313840800116 +20600515 1 18047504186625619822 +22182313 1 18188217605931382259 +23419403 2 18339376235039772395 +23598288 3 17245819721449126409 +238 59 18343298188910817255 +350125 39 18044120010173530667 +513532 50 18265028290062766669 +56638632 10 17774181100771437128 +6669772 16 16267950316185849761 +81228 2 16329931062306936894 +9981440 41 17411033442308414320 + +> +566.34 +8.16 +4.17 +2.75 +2.06 +1.06 +1.16 +-3.46 +-4.7 +-2.09 +1.05 +0.5 +-0.25 +3.51 + +> +1184.369 + +> +321.8 + +> +2 +5 +10 + +$$$$ +4495 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + -3.2618 1.9290 0.0715 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5587 1.0526 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7393 3.1599 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1572 0.8043 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4502 -4.7175 -0.1835 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.2473 -3.8532 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8271 1.4455 -0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1826 -3.7269 0.2558 N 0 3 0 0 0 0 0 0 0 0 0 0 + -1.3089 0.1391 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1275 -0.0258 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9968 -0.9770 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3662 -1.3068 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3214 -2.4230 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5030 -2.2580 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5873 2.3590 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8602 1.2272 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1469 1.0737 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8427 1.5498 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4589 1.2487 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1546 1.7250 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4627 1.5743 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1008 2.1708 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9110 -0.8651 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2823 -1.4165 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0634 -3.1042 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8175 3.1211 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3992 2.7593 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1794 1.4648 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3809 0.8393 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6043 1.6668 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6983 1.1358 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9362 1.9785 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4841 1.7116 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 16 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 30 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 31 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 33 1 0 0 0 0 +M CHG 2 5 -1 8 1 +M END +> +4495 + +> +0.8 + +> +1 +15 +17 +2 +10 +35 +33 +26 +8 +32 +30 +12 +29 +27 +11 +34 +38 +14 +28 +37 +31 +25 +23 +4 +24 +18 +7 +21 +5 +6 +36 +19 +16 +9 +13 +3 +22 +20 + +> +30 +1 1.33 +10 0.08 +11 -0.15 +12 -0.15 +13 0.13 +14 -0.15 +15 0.11 +16 0.08 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.17 +20 -0.15 +21 -0.15 +22 0.42 +23 0.15 +24 0.15 +25 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.65 +5 -0.52 +6 -0.52 +7 -0.76 +8 0.91 +9 0.2 + +> +5 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 7 donor +6 16 17 18 19 20 21 rings +6 9 10 11 12 13 14 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000118F00000001 + +> +70.77 + +> +45.772 + +> +107951 10 18339656606515902166 +1100329 8 18267866078024412106 +11578080 2 13640234868634365348 +11582403 64 16409509032522015488 +12173636 292 18410005576374030165 +12363563 72 17330836232747205606 +12500047 106 18412263978175019204 +12532896 13 18413390955427342301 +12553582 1 17326056647053299818 +12707595 3 10303516313017086581 +12788726 201 17830464130086650630 +13140716 1 18338230462414196794 +133893 2 17900794107952941039 +13681431 1 17545607751282764257 +14178342 30 18120639482711138672 +14955137 171 18051413959574423810 +15842332 3 17678451094744995396 +16752209 62 18265602372028086834 +16945 1 18121213448680615470 +17980427 23 16836265504383916545 +18785283 64 18117566123629250611 +19591789 44 18411141307545441431 +200 152 14117809011427871876 +20510252 161 18198057186790716889 +20600515 1 17183293797954737917 +20671657 1 18197496216848626999 +21524375 3 18343306933390580341 +21665056 4 18410014368493786206 +23366157 5 17971755467528465675 +23419403 2 17191571771950046351 +23557571 272 17764304338148494928 +23559900 14 17834663904376543457 +283562 15 18268702982513755407 +3084891 72 18122614217783745943 +3091708 16 9409705714105480795 +458136 41 18266477416149519097 +6442390 28 18339656610873886553 +7364860 26 18050844421045646377 +81228 2 17982172523983764417 +9709674 26 18127695048800028084 + +> +396.71 +6.79 +4.85 +1.22 +5.2 +6.26 +-0.04 +-7.02 +0.66 +-4.16 +-0.92 +0.45 +-0.46 +-0.48 + +> +835.625 + +> +224 + +> +2 +5 +10 + +$$$$ +4493 + -OEChem-09031415243D + + 32 33 0 0 0 0 0 0 0999 V2000 + -1.8879 2.7220 -0.4414 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4553 1.4838 -1.2994 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3819 1.8058 0.8554 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0674 1.7805 0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4841 -2.5053 -0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1570 -2.2094 0.4084 O 0 5 0 0 0 0 0 0 0 0 0 0 + -4.4517 -0.0558 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8541 -0.4057 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0288 -0.8352 -0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7096 -1.0556 0.2120 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.0433 0.5170 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5468 0.7404 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5739 1.4809 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8021 0.6214 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7483 -1.3786 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4739 -0.5607 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3650 0.5459 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0817 -1.8244 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7498 0.3901 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3005 -0.8730 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4665 -1.9803 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6157 1.5963 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8665 -1.3465 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6135 1.2498 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9859 1.4265 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5312 2.5172 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8540 0.3430 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7644 1.6407 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3759 -0.0438 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0415 1.5280 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5274 -2.7063 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8562 -2.9790 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 15 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 31 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 22 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 32 1 0 0 0 0 +M CHG 2 6 -1 10 1 +M END +> +4493 + +> +0.6 + +> +1 +4 +6 +3 +2 +5 + +> +24 +1 -0.34 +10 0.91 +11 0.36 +12 0.57 +15 0.69 +16 0.12 +17 -0.15 +18 -0.15 +19 -0.14 +2 -0.34 +20 0.13 +21 -0.15 +22 1.16 +23 0.37 +3 -0.34 +30 0.15 +31 0.15 +32 0.15 +4 -0.57 +5 -0.57 +6 -0.52 +7 -0.52 +8 -0.24 +9 -0.73 + +> +3.6 + +> +9 +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 6 anion +1 7 acceptor +1 9 donor +3 11 13 14 hydrophobe +5 8 9 11 12 15 rings +6 16 17 18 19 20 21 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000118D00000001 + +> +76.6104 + +> +45.751 + +> +10366900 7 18338802350205130130 +10498660 4 18187642470844824373 +10608611 8 18411981347445527638 +10646746 165 18335984181802239790 +10670039 82 18261690241781236572 +11132069 177 18260829263355938157 +11405975 8 18267869389164336938 +12107183 9 17682098999220891304 +12173636 292 18338232652974040509 +12236239 1 17022896878248218826 +12390115 104 18199768984904141881 +12403259 226 18412260657500290864 +12403259 415 18130785698745016280 +12596602 18 16733265758753358904 +13140716 1 17907013233292592394 +13224815 77 18334296448374860572 +14790565 3 17979644429320514753 +14866123 147 16542999296152044818 +15042514 8 18192150627448904715 +15196674 1 18411139125907504018 +15219456 202 18342739593996413086 +15536298 74 18342178830239452142 +17349148 13 17967812794613813886 +18186145 218 18268717112613202982 +19049666 15 18340488859408424802 +200 152 17632573872837833919 +20510252 161 18411702084398086771 +20645477 70 17704079456541875054 +21267235 1 18410303523030459378 +221490 88 18340776944440459606 +22182937 141 18199193897336277393 +22854114 59 18130787910252253466 +23366157 5 17969507000610064914 +23402539 116 18338507655567190503 +23557571 272 18341909505561412574 +23559900 14 18268429040978585070 +23845131 108 17760943836036540953 +2748010 2 18410015399111889871 +350125 39 18338803423778350224 +3545911 37 18412265008402427364 +4028521 119 18334569119048442261 +4214541 1 18409731742302075882 +474 4 16372425898773792036 +495365 180 17702646775599996682 +5104073 3 18340487781334853986 +5281201 14 18272097063155161054 +633830 44 18127128580740974645 +69090 78 18272086127778437791 +77779 3 18411704270409924014 +7808743 9 17836923770276298600 +9709674 26 18411425015921321118 + +> +392.51 +9.39 +2.49 +0.91 +2.2 +0.03 +-0.04 +-1.49 +-0.48 +-1.22 +0.27 +0.59 +-0.18 +0.77 + +> +859.657 + +> +215.1 + +> +2 +5 +10 + +$$$$ +4488 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + -4.9131 0.6486 0.5146 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3529 1.0808 1.9654 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3703 2.1163 0.0474 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7106 -1.3203 0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6020 -1.9688 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8526 -0.9193 -0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3144 1.3212 -1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5529 -1.0327 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7383 -0.1479 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3483 -0.0361 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7199 0.1902 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1474 -2.1409 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3326 -1.2563 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9452 0.0718 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5373 -2.2528 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5893 0.9168 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7976 1.1703 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4100 2.3441 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1697 2.3679 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3606 -1.1530 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8989 0.8273 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3310 -1.7996 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5392 -2.9241 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4130 -1.3631 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0000 -3.1157 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7636 1.1469 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0566 3.2140 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8198 3.2598 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9815 -2.1473 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 25 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 27 1 0 0 0 0 + 19 28 1 0 0 0 0 +M END +> +4488 + +> +0.6 + +> +1 +17 +22 +2 +20 +24 +9 +6 +10 +19 +21 +14 +23 +13 +18 +15 +16 +12 +7 +5 +8 +11 +4 +3 + +> +29 +1 -0.34 +10 -0.15 +11 0.41 +12 -0.15 +13 -0.15 +14 0.09 +15 -0.15 +16 1.16 +17 -0.15 +18 -0.15 +19 0.16 +2 -0.34 +20 0.63 +21 0.15 +22 0.4 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.5 +3 -0.34 +4 -0.65 +5 -0.57 +6 -0.6 +7 -0.62 +8 0.1 +9 -0.14 + +> +4 + +> +8 +1 4 acceptor +1 5 acceptor +1 6 cation +1 6 donor +1 7 acceptor +3 4 5 20 anion +6 7 11 14 17 18 19 rings +6 8 9 10 12 13 15 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000118800000001 + +> +64.7518 + +> +40.652 + +> +10062212 137 18342450474057108343 +10382601 240 18040991886934563080 +10465860 228 18334858368058513252 +10646746 165 17845936341938605464 +11578080 2 17980723255789486256 +11640471 11 18341624757782841688 +12107183 9 18195242218038274730 +12236239 1 18411978091697020810 +12251169 10 18408602530780444703 +12553582 1 18042669625662068346 +12670546 56 18342166821383947820 +12788726 201 17984979555938090943 +13583140 156 17822291228603535171 +13965767 371 18269002998295058168 +14178342 30 18047459300080606210 +14739800 52 17701241758833324960 +14790565 3 17898298461930987628 +14957384 54 18189042106424176213 +15442244 35 18409724067406540694 +15527383 91 18040996211744746280 +15669948 3 17987233515834930831 +16752209 62 17845647183081052671 +1741750 31 17918002671997886247 +17492 89 18411701031905272222 +17818456 19 18131351856506205634 +1813 80 17968944068226571854 +19078846 21 18335419033073340014 +201361 129 18263081175260753180 +20233049 118 17917993905980379888 +20261772 1 18409451362368296772 +20510252 161 17916313903731711279 +20600515 1 17346599651639123888 +20715895 44 17979634538216423985 +20739085 24 18113337505705594108 +21065198 48 18338514252325525838 +21427221 339 18411420575003621706 +21503847 285 18335424556401256586 +21524375 3 18201722825783059399 +21665062 11 18334020497000925420 +2255824 54 18187362190475436390 +23184049 59 18335701607197707470 +23557571 272 16486700280799009495 +23559900 14 17560813100016597222 +23598288 3 18200592626582662591 +23598291 2 18410005576664167478 +2838139 119 17970613118530454677 +312423 11 18336832003766939366 +38570 142 17972349410203824716 +474 4 17897724494884518532 +5104073 3 18410853308413097658 +633830 44 18117850013100548148 +7064713 232 18130228151407162465 +7097593 13 18336255765422080826 +7615 1 18340759455016625630 +7832392 63 18411701027978673524 +84936 182 18052254291717220680 +9981440 41 17471564903397544752 + +> +368.07 +8.87 +2.61 +1.21 +0.85 +0.23 +-0.23 +1.79 +-2.24 +-0.44 +0.32 +0.19 +-0.07 +-2.52 + +> +799.121 + +> +200.5 + +> +2 +5 +10 + +$$$$ +4487 + -OEChem-09031415243D + + 39 41 0 1 0 0 0 0 0999 V2000 + -0.8406 1.7798 -0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5216 -1.7966 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7833 -1.5093 0.0962 N 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1501 -0.1840 -0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4165 0.1487 0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1327 0.2322 -0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4077 -1.5190 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1513 -0.3159 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9845 0.5866 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4780 0.2984 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4306 -2.5821 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3086 -2.7769 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8255 1.5391 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4502 -0.4629 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5447 -0.6192 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1323 2.0138 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7570 0.0117 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0981 1.2501 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8551 0.0735 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9967 1.1386 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9150 -0.3529 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2347 1.7667 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2612 1.2796 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4643 -2.3606 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4395 -3.5028 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8871 -2.7782 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1787 -2.5964 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5912 -3.3441 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3498 -3.4197 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5171 1.1596 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1115 2.1502 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2179 -1.4148 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3999 2.9752 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5075 -0.5789 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1156 1.6199 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1951 1.4988 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8451 -1.1863 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3932 2.6072 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2464 1.7334 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 15 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 22 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 39 1 0 0 0 0 +M END +> +4487 + +> +0.6 + +> +10 +32 +22 +18 +37 +11 +23 +4 +25 +29 +14 +24 +7 +36 +12 +17 +21 +3 +13 +26 +27 +35 +34 +1 +5 +39 +38 +28 +9 +33 +2 +41 +19 +6 +31 +15 +40 +30 +8 +42 +20 +16 + +> +33 +1 -0.57 +10 0.12 +11 0.37 +12 0.14 +13 -0.15 +14 -0.15 +15 0.54 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.09 +2 -0.57 +20 -0.15 +21 0.16 +22 -0.15 +23 0.16 +3 -0.49 +30 0.37 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.16 +5 -0.54 +6 -0.62 +7 -0.04 +8 0.12 +9 0.62 + +> +4 + +> +7 +1 1 acceptor +1 2 acceptor +1 5 donor +1 6 acceptor +5 3 4 7 8 9 rings +6 10 13 14 16 17 18 rings +6 6 19 20 21 22 23 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000011870000000A + +> +94.1125 + +> +35.522 + +> +10 15 18187366566319279896 +10411042 1 17688311600791134355 +10493431 412 18408603669374156395 +11595378 159 17313369103006986644 +12236239 1 17313105254765501652 +12390115 104 18270691848593197849 +12403259 118 17240767263830125877 +12403259 415 18189050915037811501 +12596602 18 16298103185659056496 +12730499 353 18342182146191646382 +12788726 201 17060062475801042915 +12969540 114 18341036446421941389 +13402501 40 18411417315118727944 +13533116 47 17458901536207100002 +14790565 3 18268712714688355553 +14933364 13 18412830183048928088 +15183329 4 15410896249341984777 +15196674 1 18335983069479693003 +17980427 23 18115025345995193678 +18222031 100 11455890269649543482 +19784866 170 18260548900970753987 +20281389 69 18334856108409979792 +20645477 56 18410572890193299103 +21033648 29 18057874926807810584 +21150785 3 17846770820135859029 +21236236 1 18342454902495652567 +221357 26 17846502500681230216 +22224240 67 18333453145248903195 +23198884 109 16559034887268800337 +23402539 116 18409162251319386254 +23559900 14 18343864420889249974 +2838139 119 18343292661277487828 +2916195 48 18410853278369353521 +293599 30 18411138026253444987 +29717793 49 15769784546278650932 +3009799 131 10231757756414051435 +335352 9 18411700981055734894 +34797466 226 17561088003339988261 +34934 24 18411132532811237143 +350125 39 18189332364888523594 +3545911 37 18413110563172630860 +4073 2 18261114136374700562 +465052 167 10665230332850221352 +5104073 3 18115591435596101515 +53794403 172 18190746530121342068 +542803 24 17530965795849524316 +59682541 35 18261121798727777577 +59682541 52 17202775800021935716 +5969126 39 18055627567822192863 +59755656 215 18341336600496297878 +59755656 520 17458062677154079042 + +> +441.67 +15.47 +2.38 +0.85 +5.94 +1.09 +-0.04 +-9.2 +-0.48 +-0.94 +0 +0.21 +-0.03 +0.94 + +> +962.367 + +> +239.3 + +> +2 +5 +10 + +$$$$ +4485 + -OEChem-09031415243D + + 43 44 0 0 0 0 0 0 0999 V2000 + 3.0193 0.8174 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5440 -1.3952 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8065 1.9520 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9511 -2.0777 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9767 1.8926 -1.6966 O 0 5 0 0 0 0 0 0 0 0 0 0 + -1.4114 0.3833 -1.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6882 -2.3912 0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9741 1.2558 -1.2954 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.3486 -0.1935 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8497 -0.1939 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3114 -1.5566 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3461 0.8569 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4419 -1.2627 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3613 -2.5684 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4574 1.5330 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1482 1.1412 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6098 0.9962 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6872 -1.7154 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8927 -1.3548 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2068 -3.9245 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0809 2.5036 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4754 2.1119 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5899 2.7931 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7784 1.8986 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9320 -1.5017 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4255 0.0103 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1623 -3.1712 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9882 0.6165 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3768 -2.1765 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9845 -1.5443 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4514 -0.4408 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1423 -4.1162 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3570 -4.7038 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2568 -4.0267 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9516 3.0557 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0987 2.3317 3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0764 3.5473 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1780 2.8132 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0469 1.6367 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6966 2.0486 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1958 -2.5504 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1667 -0.9013 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5133 -1.1217 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 18 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 22 1 0 0 0 0 + 16 28 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 32 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 35 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 36 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 +M CHG 2 5 -1 8 1 +M END +> +4485 + +> +0.8 + +> +1 +2 +9 +8 +7 +6 +3 +5 +4 + +> +30 +1 -0.43 +10 -0.12 +11 -0.12 +12 -0.14 +13 -0.04 +14 -0.04 +15 0.13 +16 -0.15 +17 0.71 +18 0.71 +19 0.14 +2 -0.43 +20 0.14 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.28 +25 0.28 +27 0.4 +28 0.15 +3 -0.57 +35 0.15 +36 0.15 +37 0.15 +4 -0.57 +5 -0.52 +6 -0.52 +7 -0.6 +8 0.91 +9 0.42 + +> +6.4 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 7 cation +1 7 donor +6 12 15 16 21 22 23 rings +6 7 9 10 11 13 14 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000118500000001 + +> +98.8487 + +> +45.769 + +> +104564 63 18271260377608377347 +10863032 1 18187077347743121437 +11640471 11 17769935671422669240 +12156800 1 16610621867993505593 +12788726 201 18200049437377676304 +13140716 1 18337102363605275040 +13583140 156 17096941148100618905 +14178342 30 18122899837662120194 +16752209 62 18272941496168773034 +16945 1 17972592461975239198 +20510252 161 18340759407925174154 +20600515 1 17833828652985092996 +20691752 17 17904457942863846715 +229495 10 17970086485939448177 +2334 1 18335134315095763854 +23419403 2 17479966112625582948 +23558518 356 18197795322629632274 +350125 39 18333170557316525862 +4340502 62 17910401585249822649 +469060 322 17101740821578159416 +484985 159 13969517770625578884 +81228 2 17984727720382418752 + +> +469.31 +5.24 +3.94 +2.05 +2.44 +1.71 +0.26 +-0.88 +1.74 +-1.14 +-1.29 +0.02 +-1.43 +-1.84 + +> +1008.932 + +> +257.8 + +> +2 +5 +10 + +$$$$ +4474 + -OEChem-09031415243D + + 64 66 0 1 0 0 0 0 0999 V2000 + 1.0592 0.7450 1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0901 0.5242 0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7228 1.0110 3.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7308 -0.1161 -1.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5552 -3.9528 -2.3057 O 0 5 0 0 0 0 0 0 0 0 0 0 + 0.5748 -1.8129 -2.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4356 2.6807 -0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2915 -0.9805 1.5624 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2159 -2.7688 -2.0659 N 0 3 0 0 0 0 0 0 0 0 0 0 + -2.2096 0.4750 0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9749 1.3356 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0666 1.0285 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7902 -0.9334 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6376 2.3712 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6417 2.0668 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2230 1.0160 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9895 -1.1944 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2014 -1.9806 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5702 3.2519 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3856 0.4052 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3793 2.6517 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3154 0.1377 2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9229 0.4125 3.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5997 -2.5025 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8118 -3.2888 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4626 -0.9480 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0109 -3.5497 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3178 0.0812 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2364 -2.2544 2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4490 0.7101 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0524 0.4062 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4054 -0.0394 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3150 1.6636 -1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9185 1.3597 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0497 1.9885 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8220 0.4952 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1453 3.4533 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6729 -0.3716 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8254 -1.7932 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2929 3.0752 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0771 3.1266 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2698 4.3052 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8349 2.4429 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3958 2.2672 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4636 3.7386 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0211 -0.0310 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6395 1.0565 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5169 -0.4414 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9716 1.2697 3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1321 -4.1038 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3815 -0.7838 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5773 -1.9116 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7264 -4.5809 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3324 -2.3368 2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1083 -2.4012 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1935 -3.0910 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4402 0.4645 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1525 -0.0818 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8688 0.1228 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3510 -1.1159 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0118 0.4570 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1958 2.1524 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9344 1.6036 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9454 2.7289 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 20 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 21 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 25 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 27 2 0 0 0 0 + 25 27 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 30 2 0 0 0 0 + 28 31 1 0 0 0 0 + 29 54 1 0 0 0 0 + 29 55 1 0 0 0 0 + 29 56 1 0 0 0 0 + 30 33 1 0 0 0 0 + 30 57 1 0 0 0 0 + 31 34 2 0 0 0 0 + 31 58 1 0 0 0 0 + 32 59 1 0 0 0 0 + 32 60 1 0 0 0 0 + 32 61 1 0 0 0 0 + 33 35 2 0 0 0 0 + 33 62 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 63 1 0 0 0 0 + 35 64 1 0 0 0 0 +M CHG 2 5 -1 9 1 +M END +> +4474 + +> +1.2 + +> +1 +55 +134 +81 +94 +241 +117 +235 +6 +192 +111 +200 +103 +74 +66 +212 +174 +155 +136 +173 +206 +225 +37 +207 +90 +244 +195 +102 +216 +5 +14 +162 +219 +65 +79 +120 +224 +175 +234 +140 +208 +100 +63 +144 +199 +105 +38 +179 +217 +172 +27 +48 +237 +89 +205 +146 +221 +96 +129 +170 +218 +128 +116 +148 +229 +113 +125 +85 +64 +69 +25 +183 +165 +97 +167 +223 +243 +86 +62 +220 +7 +53 +197 +71 +189 +213 +104 +163 +72 +135 +203 +43 +171 +185 +83 +158 +75 +232 +147 +145 +169 +131 +242 +88 +121 +143 +34 +99 +168 +57 +10 +184 +210 +227 +54 +4 +95 +127 +123 +70 +201 +80 +17 +228 +150 +186 +230 +176 +84 +31 +24 +238 +132 +151 +209 +108 +157 +233 +198 +91 +240 +106 +101 +178 +46 +180 +52 +133 +190 +56 +137 +141 +42 +124 +211 +119 +93 +118 +202 +82 +115 +41 +20 +149 +222 +87 +45 +191 +67 +187 +107 +76 +126 +22 +181 +182 +152 +164 +122 +193 +194 +49 +13 +236 +214 +112 +226 +9 +40 +73 +231 +142 +110 +23 +58 +166 +29 +98 +159 +114 +161 +12 +28 +30 +11 +51 +239 +47 +196 +130 +39 +188 +19 +153 +8 +160 +60 +109 +139 +2 +204 +61 +177 +138 +154 +215 +36 +32 +15 +18 +35 +92 +50 +33 +59 +44 +78 +68 +26 +16 +3 +77 +156 +21 + +> +45 +1 -0.43 +10 0.42 +11 -0.12 +12 -0.12 +13 -0.14 +14 -0.04 +15 -0.04 +16 0.71 +17 -0.15 +18 -0.15 +19 0.14 +2 -0.43 +20 0.71 +21 0.14 +22 0.27 +23 0.28 +24 0.13 +25 -0.15 +26 0.41 +27 -0.15 +28 -0.14 +29 0.27 +3 -0.57 +30 -0.15 +31 -0.15 +32 0.28 +33 -0.15 +34 -0.15 +35 -0.15 +37 0.4 +38 0.15 +39 0.15 +4 -0.57 +5 -0.52 +50 0.15 +53 0.15 +57 0.15 +58 0.15 +6 -0.52 +62 0.15 +63 0.15 +64 0.15 +7 -0.6 +8 -0.81 +9 0.91 + +> +11.4 + +> +11 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 7 cation +1 7 donor +1 8 cation +6 13 17 18 24 25 27 rings +6 28 30 31 33 34 35 rings +6 7 10 11 12 14 15 rings + +> +35 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000117A00000001 + +> +98.8168 + +> +55.903 + +> +11578080 2 17842558723611862864 +12107698 1 17749672879192839752 +12467345 10 17530966894844089835 +12788726 201 18342183219448609224 +133893 2 17766011501469591354 +13726171 33 18053128347331341728 +144659 39 17969242134228956051 +19319366 153 17967809474999687954 +20511986 3 18041552663471256100 +20764821 26 17560790078849491478 +25265897 201 17898035459112166310 +3493558 16 15575296396405836345 +35225 105 18129928032235564350 +404807 14 13467642419657078741 +5283178 26 17058393572180779758 +6669772 16 18044370762695999437 + +> +670.12 +10.12 +4.01 +3.1 +0.63 +1.37 +-0.63 +-3.8 +2.23 +-0.62 +1.91 +1.9 +0.86 +-1.37 + +> +1426.073 + +> +374 + +> +2 +5 +10 + +$$$$ +4456 + -OEChem-09031415243D + + 35 35 0 0 0 0 0 0 0999 V2000 + -1.6246 0.2985 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0438 -0.1126 1.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0159 -0.8861 -0.0093 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.7412 -0.4757 -0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8965 0.1572 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5914 -0.9381 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0896 -0.4902 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5155 -2.2830 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6612 -0.2809 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2349 1.4306 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3590 0.6697 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2146 2.3811 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0823 2.0006 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4492 -0.1022 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7061 -0.9126 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2134 -0.4563 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7782 -1.1462 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3329 -1.7429 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0840 0.0085 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5635 0.4462 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8455 -1.2820 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6242 -0.3903 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1383 -2.2847 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3707 -2.9667 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7704 -2.6087 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3842 -1.2948 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2336 1.7514 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4298 3.4177 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8725 2.7462 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2794 -0.9013 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0247 -1.9311 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5697 -0.2420 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0697 0.2211 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5250 -1.4675 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4423 -0.1209 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 +M CHG 1 3 1 +M END +> +4456 + +> +0.6 + +> +1 +24 +36 +21 +35 +3 +32 +33 +4 +16 +20 +17 +37 +28 +22 +27 +25 +18 +31 +6 +10 +19 +11 +29 +8 +23 +5 +34 +26 +30 +9 +13 +15 +7 +2 +14 +12 + +> +20 +1 -0.23 +10 -0.15 +11 0.08 +12 -0.15 +13 -0.15 +14 0.78 +15 0.3 +16 0.3 +2 -0.57 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.87 +4 -0.66 +5 0.36 +6 0.5 +7 0.5 +8 0.5 +9 -0.15 + +> +4 + +> +3 +1 2 acceptor +1 3 cation +6 5 9 10 11 12 13 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000116800000001 + +> +66.6137 + +> +15.223 + +> +10751810 167 14923941258825674561 +11543360 7 15936418852696893991 +11578080 2 17273100610911206641 +11796584 16 17095792227111346378 +12032990 46 18410577262248421428 +12251169 10 18060700602006210679 +12363563 72 18335422314054080522 +12553582 1 18412825772222984398 +12707595 3 18334574650554849610 +12824470 246 17387680614519706770 +13296908 3 17895190043457413761 +13296909 8 17131556037954951081 +13583140 156 14404898034031626805 +14251717 144 18413102883470711167 +14252887 29 18202283580929038558 +15375462 189 18410855451791746678 +15422964 175 18268144262908136830 +15848700 24 18412821374286983164 +16945 1 18342730794009168396 +1813 80 18058469654622926788 +18186145 218 17749381586163678085 +18222031 100 18202841045855639470 +200 152 18131342017126423213 +20281407 28 18340487764175771116 +20281475 54 18261680272328341042 +20559304 39 17917999398895391672 +20645477 70 18337100263487651535 +20671657 53 18113336396971145665 +20871998 22 18270966735005050294 +20871999 31 17313103021176942381 +21501925 9 18341885290615029136 +2255824 54 18268995447990153228 +23526113 38 17530974582830294960 +23559900 14 17313377925016979500 +23598291 2 17988641955986216789 +2748010 2 18269538469622712996 +42 15 15985110690905110694 +4990 188 13045944573108189304 +59682541 52 18193248902943011351 +7364860 26 18270401723525855656 +77492 1 17489027175392074949 +81228 2 17977099064022717464 +81539 233 18044655536687355620 +83771 10 18410297990685015476 +94968 8 18408046208341382166 + +> +307.57 +8.27 +1.96 +1.17 +6.6 +0.63 +-0.11 +-4.35 +-0.09 +-1.59 +-0.04 +0.37 +-0.28 +0.19 + +> +622.875 + +> +182 + +> +2 +5 +10 + +$$$$ +4450 + -OEChem-09031415243D + + 38 40 0 1 0 0 0 0 0999 V2000 + 0.0917 1.6001 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9477 1.2319 0.1749 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4791 0.2982 -0.9408 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3696 -0.8495 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9502 0.6059 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4483 -0.7150 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3809 2.2928 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2632 1.8047 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8592 0.3501 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0270 -2.1441 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1505 -1.8743 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0630 1.7768 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7270 -3.2754 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7925 -3.1399 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8727 -0.4778 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1037 1.2257 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1392 -0.4298 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3700 1.2737 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3878 0.4459 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6221 0.1372 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1240 1.2777 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3991 0.3854 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1792 2.6887 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0117 3.1188 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0276 2.5884 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5675 0.9153 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7793 -2.2865 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9958 -1.7935 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5583 0.9829 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7351 2.5549 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8264 2.2033 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4453 -4.2565 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3489 -4.0143 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7099 -1.1488 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3290 1.8733 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9334 -1.0701 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5633 1.9534 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3740 0.4839 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 15 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 +M END +> +4450 + +> +0.6 + +> +5 +9 +10 +4 +8 +1 +12 +14 +2 +13 +6 +11 +7 +3 + +> +28 +1 -0.56 +10 -0.15 +11 -0.15 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +27 0.15 +28 0.15 +3 0.57 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 -0.14 +5 0.41 +6 -0.14 +7 0.27 +8 0.28 +9 -0.14 + +> +2.2 + +> +4 +1 1 acceptor +1 2 cation +6 4 6 10 11 13 14 rings +6 9 15 16 17 18 19 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000116200000005 + +> +65.7482 + +> +20.297 + +> +10382601 240 18335419037183782050 +10493431 412 18266733769994462176 +1100329 8 17692523829614675447 +11578080 2 17242737476496635388 +11640471 11 18202290207963349625 +12251169 10 18056755425869553507 +12553582 1 17976541611395371903 +12788726 201 17400932293550671302 +12839892 36 18263080092681256947 +13140716 1 18044934825325038064 +14022349 108 18336539443790640026 +14178342 30 18335711580433593755 +14223421 5 18337111159856520073 +14787075 74 17698711833805559061 +15309172 13 18335978778427549837 +16945 1 17894915147869674748 +17138139 8 17552325067713719639 +1813 80 17909561562070305726 +201361 129 18273219664031319569 +204376 136 18264207083282939044 +20510252 161 17764310943343550227 +20559304 39 18129104428990216235 +20600515 1 17184481914630827796 +20645477 70 18260816073991368231 +20739085 24 18334295327752542532 +21524375 3 18272088361187480684 +22182313 1 18044634448576851868 +2255824 54 18337964401948601790 +23419403 2 17752468881163981518 +23558518 356 17620468451516232244 +23559900 14 18126844889977993795 +2748010 2 17973417946405635596 +276578 36 18342178894584651888 +283562 15 16098832448675503316 +31174 14 18192148200738985107 +427121 178 18201726201189289952 +458136 41 18410582785713682962 +474 4 18336833077672130985 +5104073 3 18267603325395331449 +58807428 26 18337382842318365074 +7097593 13 17911804570349335723 +7364860 26 18341337682163476375 +81228 2 17183357646706055660 +8272917 22 18335704918944670229 + +> +380.16 +6.5 +3.25 +1.29 +5.14 +2.36 +-0.04 +-2.88 +2.36 +-3.28 +-0.26 +-0.03 +-0.42 +-0.78 + +> +814.059 + +> +209.5 + +> +2 +5 +10 + +$$$$ +4436 + -OEChem-09031415243D + + 30 32 0 0 0 0 0 0 0999 V2000 + 3.1417 0.7586 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3540 -1.3744 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1844 0.2896 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0360 0.7744 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2480 -0.1365 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0843 -0.0904 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0245 0.1065 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5276 -1.3445 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2118 0.4305 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0985 2.1332 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0383 -1.4606 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2577 1.8008 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2072 2.6454 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2601 -0.4343 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0888 -2.3052 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1976 -1.7931 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9697 -0.5120 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5911 1.0992 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9126 0.5082 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0692 0.1936 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3111 -2.0044 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2252 -1.7135 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1759 1.7496 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7105 2.8069 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2011 -1.9226 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1143 2.2231 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2552 3.7032 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1364 -0.0557 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0408 -3.3637 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0148 -2.4514 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 +M END +> +4436 + +> +0.6 + +> +1 +6 +7 +9 +8 +5 +10 +2 +4 +3 + +> +22 +1 -0.82 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +2 -0.7 +23 0.4 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.2 +30 0.15 +4 -0.14 +5 0.44 +7 0.37 +8 0.25 + +> +2.6 + +> +5 +1 1 donor +3 1 2 5 cation +5 1 2 5 7 8 rings +6 4 6 9 10 12 13 rings +6 6 9 11 14 15 16 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000115400000001 + +> +51.595 + +> +25.398 + +> +10618630 7 18333450962709379042 +11132069 177 18272094885406242547 +11221954 11 13539696715075668947 +11578080 2 17823117064430739188 +12202030 40 16517947387648199707 +12251169 10 18413106156541524800 +12382932 28 18413392029242999726 +12553582 1 18267316502303563279 +12633257 1 17988925556823896746 +12824470 246 17676198113097736491 +13083527 12 17554873739781912247 +13140716 1 18269284637086518443 +13296909 8 18411131416161697916 +13764800 53 17489306343686530632 +14022347 108 17977708386769201695 +14223421 5 18342457032614334152 +14420673 8 17834674895140572314 +14787075 74 17902228146315104060 +15375462 189 18189908693073987819 +16945 1 18341349828716014021 +17780758 139 18048290290611831146 +17804303 29 18124606275518969014 +19049666 15 17628649556861195206 +20361792 2 16515691000777650724 +20388701 513 18343026583637025575 +20442098 301 18409728435351630186 +20510252 161 18201724994366978225 +20871998 184 18272934907841909191 +21650355 55 18411131437583981825 +21731228 192 17981050704317088561 +22445834 79 18188208706632648322 +232386 152 18336554918251807230 +23388829 49 18267024044852467917 +23402539 116 18272640230721260621 +23419403 2 18052225644127016613 +23463225 33 18336271214218685759 +23500284 5 18333449854449574339 +23559900 14 18200329718701554356 +23598294 1 18411706456616882032 +257057 1 18196928001455282935 +2748010 2 17907606648007882085 +4072396 5 18337964385617798969 +5706482 22 18196367018565267041 +58807428 26 18050299067910795505 +5902787 121 18194410124012100607 +6338986 31 18267862963988058191 +7097593 13 18190453853826906810 +81228 2 18340503174613517645 +90316 7 18410018714890166777 + +> +319.31 +6.12 +2.55 +1.02 +4.69 +0.58 +-0.08 +-2.33 +2.38 +-1.75 +0.13 +0.35 +0 +-0.45 + +> +701.195 + +> +169 + +> +2 +5 +10 + +$$$$ +4417 + -OEChem-09031415243D + + 61 63 0 1 0 0 0 0 0999 V2000 + -1.4910 -3.4782 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0712 -0.9462 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3671 -1.3511 1.5915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4631 0.4903 -0.8317 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9413 -3.6443 0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4018 -2.5114 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3904 -5.0150 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8736 -1.1414 0.6665 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4004 -5.7933 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9152 -4.7628 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3462 -0.0328 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6477 -1.1580 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3095 1.3423 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4093 1.8755 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1301 2.0753 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4893 -0.9573 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3114 3.1707 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0177 0.4563 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6041 1.1520 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0340 3.3491 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1168 3.8945 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4111 3.7042 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9171 1.8477 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1353 -0.0026 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6866 1.6975 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5904 2.9712 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6121 2.8045 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6426 -0.0367 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1499 -3.6514 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4988 -2.4738 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0736 -2.7085 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4058 -4.9754 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7279 -5.4404 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2605 -0.9419 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0164 -6.6957 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3777 -6.0857 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5351 -4.9217 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0099 -4.7597 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3443 -0.2475 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7168 -0.0240 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7221 1.6709 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9550 -1.6966 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6712 -1.2968 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6983 0.8443 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5175 1.0851 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7344 0.1480 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8842 3.9193 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0192 4.8920 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3581 4.6977 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4091 2.1983 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9811 1.8775 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8351 -1.0407 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8717 0.5417 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6039 1.1262 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4331 3.3949 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5513 2.8529 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1935 2.6028 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8907 3.8179 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9229 -0.5149 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0947 0.9587 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0987 -0.6213 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 19 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 +M END +> +4417 + +> +1.4 + +> +1 +25 +46 +36 +62 +57 +39 +11 +2 +21 +70 +8 +34 +61 +47 +50 +15 +29 +45 +60 +33 +28 +23 +63 +52 +5 +69 +38 +51 +16 +32 +14 +64 +12 +37 +24 +66 +18 +35 +42 +13 +20 +30 +27 +56 +26 +9 +43 +49 +44 +6 +54 +48 +41 +67 +58 +72 +7 +10 +53 +59 +68 +31 +40 +65 +71 +19 +17 +4 +55 +22 +3 + +> +28 +1 -0.56 +10 0.28 +11 0.14 +12 0.66 +13 -0.14 +15 -0.15 +16 0.28 +18 0.27 +19 -0.15 +2 -0.43 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.27 +24 0.27 +25 -0.15 +26 -0.15 +3 -0.57 +4 -0.81 +41 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.28 +54 0.15 +55 0.15 +8 0.06 + +> +12 + +> +6 +1 1 acceptor +1 3 acceptor +1 4 cation +5 1 5 7 9 10 rings +6 13 14 15 17 20 21 rings +6 14 17 19 22 25 26 rings + +> +28 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000114100000001 + +> +64.0538 + +> +30.473 + +> +11045515 52 17907022029543895754 +11370993 70 18189340082544243764 +11763715 3 17758420825864145206 +12160290 23 17976580304839676610 +12788726 201 18264193863300327323 +13150687 139 18264770961044229310 +13690498 29 17980239484576038886 +13911987 19 18338515231836973805 +14556957 393 17683825563220740812 +15463212 79 18339632348371880207 +15775530 1 17911789481733911225 +18681886 176 18049148983027635746 +19304144 158 17751914727911075501 +20028762 73 17908132184311732102 +20101258 96 17832442151336598114 +20642791 268 7850987444492669391 +20775438 99 17913739920824325909 +21304303 282 18338776966906648102 +21344244 181 18200886088601586599 +23559900 14 17186144376676423561 +3380486 145 18050024464460389169 +376196 1 17896885339821282025 +4017518 198 18054782876752171094 +4066623 53 17763730384641823335 +4280585 95 17981036741378681954 +4409770 3 18409169939158137995 +59755656 520 18335414626410566462 +6608658 132 17544496588094803132 +7097593 13 9148874064111954817 +9981440 41 18191030010198050273 + +> +553.64 +9.72 +8.02 +1.32 +16.31 +11.9 +-0.06 +-9.45 +2.82 +-8.51 +2.03 +-0.29 +0.46 +0.08 + +> +1154.978 + +> +316.8 + +> +2 +5 +10 + +$$$$ +4411 + -OEChem-09031415243D + + 49 50 0 1 0 0 0 0 0999 V2000 + 2.8603 2.6352 1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9030 1.7169 -2.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1791 -0.8741 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0759 -2.3253 -1.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2429 0.1544 -0.6603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7038 2.3494 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0373 1.9109 -0.6032 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6254 1.2755 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5464 0.6135 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1076 -0.1220 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4764 -0.4388 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1573 -1.1393 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0264 0.9859 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8656 -1.7592 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2361 -1.2779 -0.9084 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0733 -0.3904 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0296 -1.9049 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5574 -2.4489 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9114 -2.7583 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2446 1.5203 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4813 0.1258 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1626 2.1513 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3497 3.2672 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7977 2.6861 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2664 1.2808 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7813 1.5215 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9569 0.8318 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3534 0.2029 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9202 -2.0153 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8973 -0.6813 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4109 0.3961 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3656 -1.0272 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9466 0.6965 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5343 -2.5625 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3598 -2.5219 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8496 -3.2524 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2262 -3.7752 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5393 3.3265 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5906 2.5547 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8723 2.1448 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8704 0.7025 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9438 2.1328 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6839 -0.0910 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9220 -0.8224 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2577 0.6514 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7902 2.8973 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6612 2.6676 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4061 1.8554 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5496 -2.8520 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 38 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 39 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 49 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 18 2 0 0 0 0 + 13 20 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 19 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 22 48 1 0 0 0 0 +M END +> +4411 + +> +0.8 + +> +16 +125 +102 +203 +243 +173 +184 +183 +246 +235 +200 +50 +160 +3 +117 +202 +233 +237 +55 +249 +73 +248 +54 +22 +64 +90 +207 +179 +106 +216 +32 +212 +228 +177 +257 +131 +156 +140 +136 +219 +91 +170 +24 +56 +214 +172 +42 +130 +48 +41 +96 +92 +169 +242 +43 +85 +254 +229 +186 +252 +103 +23 +193 +8 +5 +174 +82 +113 +211 +162 +152 +78 +101 +236 +185 +46 +144 +84 +149 +147 +72 +187 +166 +39 +128 +188 +44 +218 +100 +224 +190 +115 +159 +198 +178 +255 +206 +245 +122 +196 +189 +205 +111 +176 +28 +171 +155 +199 +197 +146 +52 +232 +89 +93 +129 +239 +20 +244 +256 +37 +6 +47 +227 +126 +148 +25 +143 +153 +27 +13 +158 +45 +137 +86 +12 +123 +201 +182 +240 +217 +134 +70 +97 +69 +7 +251 +62 +220 +167 +164 +31 +181 +51 +195 +135 +223 +110 +80 +105 +165 +209 +118 +1 +120 +151 +150 +208 +124 +35 +60 +238 +210 +30 +168 +250 +71 +180 +114 +98 +133 +175 +59 +247 +226 +138 +49 +127 +231 +67 +213 +81 +65 +121 +33 +15 +108 +4 +145 +230 +53 +132 +63 +77 +157 +161 +141 +119 +76 +68 +253 +29 +38 +215 +74 +163 +34 +94 +88 +79 +87 +104 +192 +17 +19 +221 +191 +107 +116 +9 +58 +99 +10 +66 +11 +83 +142 +18 +36 +95 +26 +222 +112 +57 +75 +139 +21 +40 +2 +61 +234 +225 +241 +194 +14 +154 +109 +204 + +> +26 +1 -0.68 +10 -0.14 +11 -0.14 +12 0.08 +13 0.27 +14 -0.15 +15 0.28 +16 0.27 +17 0.28 +18 -0.15 +19 -0.15 +2 -0.68 +29 0.15 +3 -0.36 +33 0.36 +36 0.15 +37 0.15 +38 0.4 +39 0.4 +4 -0.68 +49 0.4 +5 -0.9 +6 0.28 +7 0.28 +8 0.14 +9 0.14 + +> +6.8 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 4 donor +1 5 cation +1 5 donor +4 13 20 21 22 hydrophobe +6 10 11 12 14 18 19 rings +6 6 7 8 9 10 11 rings + +> +22 + +> +0 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000113B00000010 + +> +56.567 + +> +60.92 + +> +10411042 1 17759517773317986562 +10763959 59 18119245056948176621 +10906281 52 18261114115126385930 +11045977 3 17895202056686981315 +11089746 13 18059568113656667052 +11135609 201 17681853026154205060 +12107183 9 18051971420749376067 +12788726 201 17703799059327922169 +13464513 79 9007066773039785120 +13464514 151 18337957891316251102 +13583140 156 18042123159930071091 +13590594 115 18191585242522527648 +13785724 45 17619631280892072771 +13878862 14 18117534298496925765 +14251764 75 17317064746456471388 +14341114 176 18261120630196109131 +14790565 3 17972608959198669116 +14848178 96 18336259153977158652 +15210252 30 18041568056639722708 +15342168 16 18113624520678433367 +15475509 8 17984719813643285782 +17844677 252 18336272228405987075 +17868525 174 17899967249143371258 +17980427 26 17984116405387807076 +19752476 56 17988079023471406648 +20739085 24 17967254200047420244 +21033648 29 17096075901875774853 +21033650 10 15769509638064323859 +21421861 104 17969206877201275474 +21503847 285 18261673683843448786 +22122407 14 18268156362385183969 +22393880 68 18130227184938865188 +23402655 69 18341612654902429878 +23559900 14 17703799067543381782 +335352 9 18409728435705240182 +338550 245 18334859372833330492 +350125 39 18334574599416448196 +38570 142 18190767339020691084 +474 4 18186800317814962182 +5104073 3 18261666060271477587 +543358 83 18410854352496442130 +5895379 119 17416979330560767592 +633830 44 18335420201088777542 +8272917 22 18408887313304330246 +84936 182 18198897201037226024 + +> +424.29 +12.97 +3.22 +1.15 +17.36 +0.06 +-0.17 +-6.12 +0.4 +-2.55 +0.1 +0.23 +-0.2 +-1.48 + +> +873.895 + +> +244.3 + +> +2 +5 +10 + +$$$$ +4409 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + -5.0038 -0.1941 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5327 0.2652 -0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3169 -0.4498 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7664 -0.2292 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9501 0.4211 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4134 -0.8647 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4181 0.6118 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5392 0.1729 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8612 -1.7143 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4947 -1.9218 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8687 1.4783 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7818 -1.0553 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6804 0.0066 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2248 1.2710 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0158 0.4146 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8345 0.8530 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8670 0.9345 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2062 -1.1376 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8870 0.5417 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7843 1.5979 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4569 -0.6143 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1181 1.0946 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5518 -2.5487 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8285 -2.9185 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5337 2.4748 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1545 -2.0380 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8671 2.1390 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8762 0.9924 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4475 1.8009 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7915 0.0866 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8813 0.5939 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8845 1.3116 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6188 1.7169 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 +M END +> +4409 + +> +0.6 + +> +2 +21 +3 +23 +5 +24 +16 +7 +29 +26 +33 +30 +15 +22 +17 +12 +13 +34 +32 +11 +6 +4 +28 +31 +25 +8 +27 +14 +18 +20 +19 +10 +1 +9 + +> +21 +1 -0.36 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.45 +16 0.06 +17 0.28 +2 -0.57 +20 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.14 +4 0.14 +7 -0.15 +8 0.06 +9 -0.15 + +> +4 + +> +4 +1 1 acceptor +1 2 acceptor +6 3 5 6 7 9 10 rings +6 5 6 11 12 13 14 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000113900000002 + +> +50.2132 + +> +20.324 + +> +11132069 177 18408328782645078495 +11401426 45 18409730664571330807 +12119455 92 17561363989496096814 +12236239 1 17167581600562593948 +12251169 10 18113617902254993316 +12390115 104 18199481969245714785 +12403259 415 18337953377004813060 +12596602 18 16732986452872529568 +12670543 26 10447658971739879217 +13140716 1 18189905399166355265 +13214271 11 18410576210509305423 +13288520 33 8430316844371488899 +13533116 47 18200596891685575678 +13685833 64 10953465115532863785 +15042514 8 18190468340403988587 +15048467 5 15913330182603581705 +15196674 1 18263927648668654807 +15209294 21 18341897363636145033 +15536298 74 18338520720694298030 +16945 1 18189070758419753959 +1813 80 15647334083814004182 +19784866 170 18334861597430834043 +19784866 240 11386371413505186895 +20510252 161 18341051804845475769 +20645477 56 18342738537713870782 +20645477 70 16988292976081137222 +20735858 18 18334296474630019707 +21150785 3 16558739110631678029 +21637258 2 14201393928025151345 +22079108 93 18272646865833815792 +22224240 67 18412262848614223899 +23402539 116 18409162242650375951 +23536379 177 15626227896554598028 +23559900 14 18340783563470119686 +26918003 58 16515408473528775129 +2916195 48 18131345323760864672 +34934 24 18409163282428165135 +351380 180 18343580763462563040 +3545911 37 18413110546240740102 +4072396 5 18040712550065445803 +465052 167 12901550126591154560 +474229 33 18408041818716104599 +5104073 3 18190467052282273065 +59682541 35 18338243756171233443 + +> +338.11 +12.45 +1.52 +0.89 +6.91 +0.43 +-0.09 +-5.01 +-3.3 +-0.68 +-0.03 +0.9 +-0.13 +0.57 + +> +718.436 + +> +189.8 + +> +2 +5 +10 + +$$$$ +4380 + -OEChem-09031415243D + + 32 32 0 1 0 0 0 0 0999 V2000 + -1.3202 0.6609 -2.6941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6424 -2.0699 0.5494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3437 1.8757 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6093 0.0715 0.0791 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4761 1.3682 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9318 2.4013 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5726 1.9891 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0424 -0.9465 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5527 0.1507 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3466 0.9509 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8874 0.3147 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8151 0.6612 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1169 -2.2661 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9079 -0.6215 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8357 -0.2749 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3821 -0.9163 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1794 -3.3490 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4396 1.7176 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7976 1.2915 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6290 2.6289 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8090 3.3401 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2133 2.7713 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6813 1.0586 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3222 -1.0036 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0155 -0.6899 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7002 -0.8148 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1860 0.7936 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5369 0.5170 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4475 1.1611 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3351 -1.1223 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2013 -0.4892 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2348 -4.3092 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 29 1 0 0 0 0 + 13 17 3 0 0 0 0 + 14 16 2 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 17 32 1 0 0 0 0 +M END +> +4380 + +> +0.8 + +> +18 +116 +196 +191 +259 +178 +261 +262 +36 +185 +156 +135 +222 +102 +150 +140 +224 +13 +170 +253 +251 +246 +221 +87 +237 +103 +213 +52 +217 +250 +225 +166 +255 +124 +132 +230 +84 +236 +168 +92 +155 +235 +66 +244 +252 +90 +130 +254 +161 +218 +129 +118 +195 +119 +105 +202 +20 +179 +3 +216 +214 +68 +45 +81 +209 +223 +2 +123 +211 +205 +247 +175 +26 +74 +8 +233 +220 +30 +9 +204 +56 +41 +229 +16 +97 +257 +82 +98 +165 +19 +248 +139 +71 +219 +96 +184 +152 +1 +212 +144 +190 +95 +39 +193 +23 +109 +110 +148 +200 +72 +256 +28 +11 +186 +44 +158 +245 +57 +189 +126 +29 +232 +146 +101 +113 +64 +151 +106 +121 +163 +240 +78 +203 +138 +53 +263 +5 +115 +100 +183 +70 +226 +141 +79 +88 +76 +258 +14 +173 +107 +25 +133 +198 +62 +114 +177 +60 +48 +93 +67 +134 +160 +125 +228 +80 +99 +7 +54 +15 +188 +239 +120 +192 +61 +194 +231 +149 +207 +227 +169 +51 +122 +159 +242 +127 +206 +10 +21 +65 +162 +187 +260 +174 +167 +91 +147 +182 +199 +24 +208 +27 +234 +164 +86 +94 +40 +6 +172 +117 +112 +201 +89 +85 +31 +215 +153 +38 +17 +176 +59 +43 +137 +12 +108 +128 +50 +34 +35 +210 +154 +42 +157 +145 +171 +46 +32 +197 +181 +77 +49 +75 +33 +142 +243 +83 +180 +22 +4 +136 +58 +143 +47 +241 +111 +55 +131 +104 +37 +63 +73 +69 +249 +238 + +> +20 +1 -0.18 +10 0.08 +11 0.18 +12 -0.15 +13 -0.2 +14 -0.15 +15 -0.15 +16 0.18 +17 -0.18 +2 -0.18 +29 0.15 +3 -0.36 +30 0.15 +31 0.15 +32 0.18 +4 -0.81 +5 0.27 +7 0.28 +8 0.47 +9 0.27 + +> +6 + +> +4 +1 17 hydrophobe +1 3 acceptor +1 4 cation +6 10 11 12 14 15 16 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000111C00000012 + +> +42.7937 + +> +20.297 + +> +11137873 295 18334853866494898061 +12202030 40 18187362103990521612 +12553582 1 18201718496113101228 +12596599 1 17987254243231290475 +13533116 47 18270971262328251155 +13583140 156 17917144030895147777 +14251705 54 18411418371743836850 +14251731 5 18339931402697452858 +14848160 33 18410004438260573746 +15375462 189 17917993910085416912 +15422964 175 18410570682511738496 +15475509 8 17240765043864575887 +15635459 17 18261675981677378098 +15664445 248 16950845924483029549 +1813 80 17458355173443528077 +19930381 70 18411423877839585315 +20291156 8 18269562637255578602 +20645477 70 18262795297473065753 +21285901 2 17604699101500929839 +212916 134 14692307135744253307 +21731516 1 18271249300977391468 +22445834 79 17988368177475037417 +2255824 54 18125725840180563104 +23557571 272 17168416159821452933 +23728640 28 17330835717155321338 +27216 239 11023234634109883815 +4072396 5 16773532040069908747 +5262128 65 16371022801133989308 +7097593 13 18130238098350791049 +84936 31 17682410487123721837 + +> +342.74 +7.76 +2.97 +1.69 +1.38 +1.68 +-0.94 +5.93 +1.34 +-2.81 +0.43 +0.94 +-0.45 +0.69 + +> +673.936 + +> +206.9 + +> +2 +5 +10 + +$$$$ +4260 + -OEChem-09031415243D + + 45 45 0 0 0 0 0 0 0999 V2000 + 1.7437 -0.3844 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4242 0.6438 -0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1283 0.3788 1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1249 0.9429 0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1209 -2.5937 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3676 -1.1827 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4822 -0.1424 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6734 -0.9138 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1257 -3.2159 -1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6767 -3.4893 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3127 1.4420 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0070 1.1731 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1459 0.3985 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7280 0.6189 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0809 -0.0528 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8018 2.8528 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8114 1.7359 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4267 0.2933 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3684 0.6069 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7383 0.8879 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1609 -2.6296 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3355 -1.7153 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8855 -3.3168 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5755 -4.2146 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7090 -2.6011 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6706 -3.0711 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2353 -4.4908 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7210 -3.6011 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6095 2.0023 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4705 1.1777 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7424 1.2978 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3041 -0.6234 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0263 -0.7894 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9786 3.5680 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3094 3.0876 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4953 3.0139 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6735 2.3521 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5516 1.1152 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0090 2.4558 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6743 -0.2823 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4563 -0.3832 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2195 1.0402 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7581 1.8816 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4646 0.8626 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0089 0.1234 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 15 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 +M END +> +4260 + +> +0.8 + +> +1 +74 +93 +72 +82 +4 +92 +46 +94 +97 +61 +51 +89 +81 +65 +98 +78 +76 +64 +77 +54 +100 +88 +29 +86 +70 +21 +49 +31 +52 +11 +19 +44 +55 +79 +91 +47 +101 +66 +102 +32 +95 +62 +90 +87 +73 +71 +12 +57 +23 +39 +27 +84 +50 +80 +34 +25 +68 +85 +99 +48 +6 +40 +45 +37 +13 +42 +10 +59 +60 +33 +41 +7 +96 +38 +58 +28 +53 +22 +56 +63 +15 +20 +5 +24 +14 +26 +2 +3 +16 +8 +30 +18 +17 +83 +36 +69 +43 +35 +9 +67 +75 + +> +20 +1 -0.36 +11 -0.14 +12 -0.15 +13 0.08 +14 0.28 +15 0.27 +16 0.14 +17 0.27 +18 0.27 +19 0.66 +2 -0.23 +20 0.06 +22 0.15 +29 0.15 +3 -0.57 +4 -0.81 +5 0.14 +6 -0.14 +7 0.08 +8 -0.15 + +> +7 + +> +5 +1 1 acceptor +1 3 acceptor +1 4 cation +3 5 9 10 hydrophobe +6 6 7 8 11 12 13 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000010A400000001 + +> +63.0685 + +> +25.371 + +> +107951 10 18333455361268249178 +10906281 52 18189067425657481761 +12173636 292 18411408510704543388 +12236239 1 17894910737465840692 +12592029 89 18336542699318107946 +12788726 201 17988647350723869976 +12969540 114 18263626476877154909 +13140716 1 18339637962337098377 +14790565 3 18411705365690765089 +15042514 8 18264210377486029410 +16945 1 18270100328627463021 +17980427 23 13407080249947270951 +19784866 170 18337112272464345273 +200 152 10879997947466690968 +204376 136 18408322181296246643 +20602899 9 17775570853346366178 +20645476 183 18113609119031373426 +20645477 56 18410570713072375272 +20871999 31 18267860769265129110 +21236236 1 18339923835186655811 +21524375 3 18340762659225907994 +22224240 67 18411421726598182955 +23227448 37 18189900996988667356 +23366157 5 17829612764283906298 +23402539 116 18342450473914534412 +23557571 272 18196945581020124174 +23559900 14 17686609148678805099 +283562 15 18340767040319741257 +293599 30 18411134740418951192 +3759504 43 18260264178645748954 +458136 41 18272093729923156379 +474229 33 18410012134983990283 +5486654 2 18410011044157365997 +559249 180 18410568510049804858 +57003041 33 18408598137445820733 +81228 2 17835493283329375427 +81539 233 18337102355094753919 + +> +389 +10.99 +3.19 +1 +9.75 +3.05 +0.09 +-7.29 +0.56 +-0.78 +0.38 +-0.09 +0.36 +-0.2 + +> +784.577 + +> +230.1 + +> +2 +5 +10 + +$$$$ +4212 + -OEChem-09031415243D + + 60 62 0 0 0 0 0 0 0999 V2000 + -2.6717 1.7820 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6714 1.7825 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7582 4.3322 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7575 4.3326 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3289 -3.8626 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3293 -3.8621 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8079 -0.8013 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8079 -0.8013 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7402 -3.0499 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7404 -3.0497 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6982 0.4966 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6983 0.4968 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3963 -0.7169 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3966 -0.7167 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6984 3.0428 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6981 3.0429 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4475 1.7697 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4474 1.7699 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6964 -1.9238 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6969 -1.9238 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5077 -2.0464 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5079 -2.0463 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3967 4.2563 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3962 4.2565 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0090 -1.7894 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0092 -1.7892 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6970 5.4632 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6964 5.4634 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1777 -2.8177 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1779 -2.8174 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9343 -4.1364 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9347 -4.1361 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1814 -2.8949 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1819 -2.8949 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3355 0.0625 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3355 0.0625 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2631 -2.6225 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2398 -2.6430 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2414 -2.6424 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2619 -2.6227 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2666 -1.2202 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2865 -1.1743 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2681 -1.2196 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2854 -1.1744 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2321 6.4093 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2220 6.4149 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4743 -3.6216 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4758 -3.6211 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4706 -2.2310 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4850 -2.2377 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4687 -2.2291 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4842 -2.2374 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1528 3.4476 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0333 5.2651 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7159 -4.7243 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6799 -4.7306 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7225 -4.7223 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6826 -4.7435 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7877 -4.7199 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5159 -3.3750 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 2 0 0 0 0 + 2 18 2 0 0 0 0 + 3 23 1 0 0 0 0 + 3 53 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 54 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 59 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 60 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 47 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 48 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 23 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 24 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 27 1 0 0 0 0 + 24 28 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 45 1 0 0 0 0 + 28 46 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 49 1 0 0 0 0 + 29 50 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 51 1 0 0 0 0 + 30 52 1 0 0 0 0 + 31 55 1 0 0 0 0 + 31 56 1 0 0 0 0 + 32 57 1 0 0 0 0 + 32 58 1 0 0 0 0 +M END +> +4212 + +> +1.2 + +> +1 +12 +22 +14 +13 +15 +20 +21 +3 +19 +23 +9 +10 +7 +6 +8 +5 +18 +17 +16 +4 +11 +2 + +> +44 +1 -0.57 +10 -0.9 +11 0.09 +12 0.09 +13 0.1 +14 0.1 +15 0.09 +16 0.09 +17 0.4 +18 0.4 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.37 +22 0.37 +23 0.08 +24 0.08 +25 0.27 +26 0.27 +27 -0.15 +28 -0.15 +29 0.27 +3 -0.53 +30 0.27 +31 0.28 +32 0.28 +33 0.15 +34 0.15 +35 0.4 +36 0.4 +4 -0.53 +45 0.15 +46 0.15 +47 0.36 +48 0.36 +5 -0.68 +53 0.45 +54 0.45 +59 0.4 +6 -0.68 +60 0.4 +7 -0.87 +8 -0.87 +9 -0.9 + +> +12 + +> +19 +1 1 acceptor +1 10 cation +1 10 donor +1 2 acceptor +1 3 donor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 cation +1 7 donor +1 8 cation +1 8 donor +1 9 cation +1 9 donor +6 11 12 13 14 19 20 rings +6 11 12 15 16 17 18 rings +6 15 16 23 24 27 28 rings + +> +32 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +90 + +> +0000107400000001 + +> +94.2072 + +> +96.472 + +> +10411042 1 18410856559640257287 +1100329 8 18337955571971049457 +11672396 167 18269268123614031727 +13140716 1 18411700941631376449 +13248334 5 18050286161043882336 +13692115 27 18201167580816409166 +13785724 45 18410853300034172203 +138480 1 14880032922783928580 +13911987 19 17540804002193497308 +14114211 68 17753623638829875381 +15483637 11 18409444818173293165 +15773216 30 18119533377960338868 +15876981 60 18190469268575036124 +16087824 20 18122624947651502277 +16992752 21 18338242570618555526 +19301679 30 18410001140369184738 +20771845 65 18343303707944020379 +21133410 32 16082523070372128314 +21927370 108 18410866434223985827 +22311459 1 18122624955180464524 +22899556 105 18337968856652458862 +23523766 6 18334859454094467390 +25242607 90 18341886415739394202 +255183 451 18342464776066264687 +44280117 145 18266742377800338198 +6700243 42 17843151154742647838 +70251023 43 18408603686316707739 +77188 2 18410856594079019613 +9981440 41 17255689594871289320 + +> +603.41 +18.56 +9.53 +0.59 +0.01 +10.28 +0 +-51.52 +0.03 +0 +0.01 +0 +0.01 +0.05 + +> +1284.824 + +> +333.4 + +> +2 +5 +10 + +$$$$ +4201 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + -3.9714 0.0468 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4255 -0.2076 0.3469 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6244 -1.2585 0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5918 0.0684 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5007 2.4760 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6363 -2.2928 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1965 0.1557 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3505 -0.9312 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3217 1.3240 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2046 -1.3715 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1762 0.8481 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0815 -0.1536 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5489 1.1960 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8877 1.2635 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9954 -1.1633 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7232 -0.2646 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9597 0.5112 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9418 -0.5454 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9801 -1.7924 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9327 2.0558 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9123 1.8316 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5915 -2.0985 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -1.8826 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5902 0.4336 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5667 1.7006 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0693 2.0819 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9544 3.3273 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5068 2.5047 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9564 -3.0461 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2687 0.1757 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 30 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 15 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 15 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 26 1 0 0 0 0 +M END +> +4201 + +> +0.6 + +> +3 +2 +4 +1 + +> +17 +1 -0.38 +10 0.37 +11 0.37 +12 0.49 +13 -0.14 +14 0.2 +15 0.71 +2 -0.79 +26 0.15 +27 0.4 +28 0.4 +29 0.4 +3 -0.66 +30 0.4 +4 -0.17 +5 -0.9 +6 -0.85 + +> +2.2 + +> +6 +1 5 cation +1 5 donor +1 6 donor +4 3 4 6 15 cation +6 2 7 8 9 10 11 rings +6 3 4 12 13 14 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000106900000003 + +> +39.5626 + +> +30.446 + +> +10608611 8 18412822495410915664 +10922523 26 18272371983911395140 +11132069 177 18337666520238979496 +12173636 292 18264202505032613237 +12500047 106 18336824174167938388 +12932764 1 18334581204896541594 +13296908 3 18341051916599014818 +13380535 21 18339931424150631714 +14325111 11 18338515244536856600 +15219456 202 18272652376524731010 +15279308 100 18339079264095338300 +15375462 6 18341332287974592606 +15775835 57 18115311046935093872 +16945 1 18336256894998031505 +17834074 16 18342179968437291166 +17844478 74 18339368568512560618 +18175812 5 18272089439218906326 +18186145 218 18198906907373430504 +200 152 17274820259469622910 +20201158 50 18273498953244261630 +20279233 1 18272651255591137658 +20510252 161 18341894052622912185 +20645477 56 18408887299986814137 +20645477 70 17346321458228131326 +20871998 184 18271528692852986687 +21501502 16 18337105670804095210 +22802520 49 18343867697342615920 +23402539 116 18261664982846193022 +23402655 69 18272647905158184676 +23557571 272 18339369676608939142 +23559900 14 18340765954009090886 +2748010 2 18341043103214989850 +2871803 45 18338512040338591430 +4028521 119 18261666004779390877 +474 4 16806180993847699644 +58051976 378 18411976992475355172 +6049 1 18201439211632956760 +6333449 129 18410855460138717847 +69090 78 18272365373782893607 +7364860 26 18196655322482553608 +77492 1 17167577189863211688 +81228 2 18261673765827460233 +8809292 202 18409733979948798058 +93112 12 18411420587978142460 +9709674 26 18342461413302011654 + +> +277.92 +6.87 +2.03 +0.77 +1.69 +0.11 +0.01 +0.17 +-1.03 +-1.29 +-0.07 +0.4 +0.03 +0.68 + +> +577.204 + +> +154.3 + +> +2 +5 +10 + +$$$$ +4199 + -OEChem-09031415243D + + 44 46 0 0 0 0 0 0 0999 V2000 + 7.0371 -1.3829 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6786 0.0234 -0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1792 1.2363 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5081 -0.4101 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8171 -0.7789 -0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6434 -1.0653 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9917 0.6828 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6093 0.9870 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7754 -2.0509 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0913 -0.3443 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2576 0.2954 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1526 0.8816 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1336 1.8395 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4655 1.4644 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7634 0.1467 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7680 3.2528 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1232 -0.3318 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1622 0.5283 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4091 -1.6583 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4777 0.0653 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7245 -2.1214 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7587 -1.2596 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7264 -1.6562 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7424 -0.6666 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1584 1.1623 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0435 1.4571 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7124 1.4486 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6566 1.7997 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7888 -2.8291 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6538 -2.5473 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0133 -0.7814 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0729 0.1342 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1357 -0.1202 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1415 -0.5151 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4359 2.0906 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2314 2.1957 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1666 3.6807 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6551 3.8872 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2107 3.3132 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9861 1.5602 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6283 -2.3534 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2828 0.7343 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9441 -3.1524 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7827 -1.6204 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 15 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 +M END +> +4199 + +> +0.8 + +> +1 +21 +19 +15 +18 +6 +12 +22 +9 +20 +5 +13 +10 +4 +17 +14 +11 +3 +7 +16 +2 +8 + +> +28 +1 -0.56 +10 0.28 +11 0.37 +12 0.41 +13 -0.14 +14 -0.15 +15 0.31 +16 0.14 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +3 -0.87 +35 0.4 +36 0.15 +4 -0.31 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +5 -0.31 +6 0.27 +7 0.27 +8 0.27 +9 0.28 + +> +6.2 + +> +8 +1 1 acceptor +1 2 cation +1 3 donor +1 5 acceptor +3 3 4 12 cation +6 1 2 6 7 9 10 rings +6 17 18 19 20 21 22 rings +6 4 5 12 13 14 15 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000106700000001 + +> +65.7566 + +> +40.596 + +> +10299344 5 18335423464962825978 +10595046 47 18335706014594042152 +106641 1 11743834790337425165 +11315181 36 18342461461021132641 +11524674 6 16988842800235012271 +11578080 2 16734931360715551967 +11719270 70 18272651233969199790 +11963148 33 18342451556374024206 +12166972 35 18041000660972773556 +12236239 1 18260268546943753316 +125118 31 10880000163665034738 +12516196 113 18342174492090348720 +12592606 108 18411979205027499959 +12760667 363 18413387631533955809 +13288520 33 18410575102613204885 +13533116 47 18408887369386733932 +13668630 136 18408324363509021694 +13685833 64 18412546530565658626 +13862211 1 18343300396798372487 +13885169 127 18335419041579183853 +14178184 131 18127976515219803863 +14211702 104 18340495473700681006 +14251752 14 18113611262299097677 +14251764 18 18202004339108338568 +14347332 77 18262514797823287212 +15183329 4 16660357082490907963 +17492 89 18196936566005725590 +17857418 61 18408886222345369474 +18006028 8 18272650160269196517 +20526848 3 9079119968250655599 +20621476 66 8718829794784724653 +21150785 3 17313106362967187156 +21236236 1 18271808978350888865 +21267235 1 18411986874815346925 +21792934 111 18201710765288448569 +22079108 93 14117794726112911916 +22224240 67 15410892963754963101 +22288116 15 12973894766526432241 +2297311 6 18273220776886979716 +23035841 295 18408886239525141275 +23198884 109 16081085970209419661 +23402539 116 18201997746576152213 +23522609 53 18124348035999533088 +23559900 14 18336260262205464617 +249999 5 17914045658525875272 +293599 30 8430317930871796101 +29717793 49 17603589629880664180 +300161 21 10809345555517819788 +3004659 81 18113615707526854368 +335352 9 18411134741542642573 +3472631 163 8862934001109285586 +34797466 226 17489874860883152356 +397830 11 15266482079950069711 +4073 2 17750239269468014218 +465052 167 18272091621341750724 +5104073 3 17273709658400085426 +559249 180 18410292502412987479 +5758199 1 11025790982282096149 +59682541 35 18201427105032519458 +59682541 52 14273721925067710512 +59755656 215 18410576167190666222 +6138700 20 18409449185204980059 +6327066 14 9295298218437789979 +636775 8 18337685186699981318 +999808 66 17822865281433000363 + +> +426.96 +20.54 +2.34 +0.71 +14.99 +0.86 +0.01 +-12.61 +-1.54 +-0.68 +0.57 +0.14 +0.02 +-0.37 + +> +900.67 + +> +239.7 + +> +2 +5 +10 + +$$$$ +4197 + -OEChem-09031415243D + + 25 26 0 0 0 0 0 0 0999 V2000 + -3.8127 -1.1334 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6071 -1.7829 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2945 0.7462 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9076 2.4975 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1529 -0.2051 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2543 -1.4946 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5749 0.1220 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8575 0.8452 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1730 0.5855 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6369 -2.7059 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6189 -0.8402 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2501 0.2774 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2505 0.2767 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5996 0.5870 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6000 0.5865 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1282 1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4983 1.8720 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8744 -2.7636 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4392 -3.3177 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4394 -3.3172 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7043 -2.4720 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7531 0.1634 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7539 0.1622 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1756 0.7193 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1763 0.7183 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 14 2 0 0 0 0 + 3 15 1 0 0 0 0 + 4 16 3 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 17 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 25 1 0 0 0 0 +M END +> +4197 + +> +0.6 + +> +1 + +> +22 +1 -0.57 +10 0.14 +11 0.62 +12 -0.15 +13 -0.15 +14 0.16 +15 0.16 +16 0.49 +17 0.15 +18 0.37 +2 -0.54 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +3 -0.62 +4 -0.56 +5 -0.03 +6 -0.03 +7 0.03 +8 -0.15 +9 0.08 + +> +1 + +> +6 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +6 2 5 6 8 9 11 rings +6 3 7 12 13 14 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000106500000001 + +> +43.146 + +> +30.446 + +> +10465860 228 18191870024223057920 +10498660 4 18411982429661878285 +10608611 8 18201716310064567800 +10646746 165 18413668011157122344 +11132069 177 18334012765896080421 +11725454 13 16842716570968418272 +12173636 292 18338233898488150100 +12236239 1 17676481796093513360 +12500047 106 18342454863829942566 +13140716 1 17977107078600172363 +13380535 21 18339649915114882411 +13538477 17 17824539901433453266 +13581323 91 18337103574902148770 +13764800 53 18411707560529108801 +14614273 12 18260821584249597903 +14897335 6 18338511924838178325 +15042514 8 18121221136741511123 +15219456 202 17918278649273909950 +15775835 57 18261392226194332792 +16752209 62 18337950189943971683 +16945 1 18338516451639009543 +17357990 137 17822304491235776668 +1741750 31 18270120106851939817 +18186145 218 17846226544077657240 +19422 9 17822006532185133266 +200 152 15792002432873841571 +20510252 161 18271811262835237921 +20645477 70 16558482928437311932 +20671657 1 18051415063401688803 +21501502 16 18337666400370382579 +21524375 3 18261107465504233083 +23048698 100 16878217662340373310 +23366157 5 17969786267609601514 +23402539 116 18269826670011391502 +23557571 272 18201727279120839412 +23559900 14 18201726124744944428 +2748010 2 18266187140964179959 +276578 36 18336829680431822480 +305870 269 18336825295054351098 +3268164 11 18272079535383057221 +350125 39 17689722956623528445 +43471831 8 18335416863545870938 +633830 44 18202559553804879380 +69090 78 17489305351296066191 +7364860 26 18054788382076512590 +77492 1 17676201420554570948 +81228 2 17551505973989125514 + +> +308.46 +7.19 +2.15 +0.96 +0.41 +0.78 +0 +-3.7 +0 +-1.99 +0 +1.06 +-0.16 +0 + +> +667.99 + +> +166.2 + +> +2 +5 +10 + +$$$$ +4195 + -OEChem-09031415243D + + 36 36 0 1 0 0 0 0 0999 V2000 + 0.4999 0.6269 1.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7112 -2.5355 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8818 1.9223 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5067 -0.7490 -0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6092 1.0875 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0350 0.2337 -0.5674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4700 0.0278 0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9730 -0.1533 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2354 0.9042 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4842 -1.4258 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7612 0.9741 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0952 0.8246 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8181 -1.5752 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 -0.4501 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6377 0.2390 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9651 0.6523 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3076 -3.7971 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3029 3.1935 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9815 -0.9362 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8189 1.9148 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2149 0.4645 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3174 1.9448 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8144 1.8711 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2933 -2.5343 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6624 -0.5717 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4335 0.7495 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0734 0.1709 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0110 1.7367 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6326 -3.9163 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1201 -3.9933 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5413 -4.5584 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9838 3.3209 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0776 3.9442 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4884 3.3949 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9086 0.6616 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9935 -0.7746 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 35 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 +M END +> +4195 + +> +0.8 + +> +1 +14 +42 +44 +52 +27 +36 +32 +43 +3 +51 +24 +17 +18 +23 +6 +30 +4 +29 +48 +46 +2 +40 +15 +22 +38 +45 +41 +35 +47 +13 +20 +7 +53 +50 +11 +34 +5 +26 +31 +49 +8 +37 +25 +9 +19 +33 +16 +39 +28 +10 +12 +21 + +> +25 +1 -0.68 +10 0.08 +11 -0.15 +12 0.08 +13 -0.15 +14 -0.15 +15 0.57 +16 0.33 +17 0.28 +18 0.28 +2 -0.36 +22 0.15 +23 0.37 +24 0.15 +25 0.15 +26 0.4 +3 -0.36 +35 0.36 +36 0.36 +4 -0.57 +5 -0.73 +6 -0.99 +7 0.42 +8 -0.14 +9 0.3 + +> +7 + +> +9 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 cation +1 6 donor +6 8 10 11 12 13 14 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000106300000001 + +> +55.7736 + +> +45.675 + +> +10726558 24 18338797802024479021 +11370993 70 18412824677233105846 +12173636 292 18409722950599109829 +12500047 106 18411979170065894156 +14251751 93 18408884023269236487 +14508225 48 18052806242327605319 +15042514 8 18191592067447652659 +15375358 24 18273495685016625694 +167882 2 18048030775138233239 +16945 1 18194100019173609707 +17870717 6 18271823336346951262 +18186145 218 18201165355717212816 +19489759 90 18272085002923955720 +200 152 16128659635125271536 +20510252 161 18342174501276362961 +20645476 183 18333725823447055547 +20645477 56 18410577283707888273 +20645477 70 17131843027964737910 +20871999 31 18413665824791921861 +21524375 3 18113616755604486505 +23175994 123 17346323729791297872 +23402539 116 18413100671583711453 +23557571 272 18343025514586242964 +23559900 14 18202563948204769250 +23598291 2 17750776801314315562 +298252 57 18260548887896078393 +3071541 12 17762618387517314583 +4214541 1 18410573998490384564 +5283173 99 18342173358841812712 +559249 180 18335415734734012282 +573450 72 18261379062525434434 +58051976 100 18261109720467565054 +81228 2 17909250722908263067 +9709674 26 18271813466443766982 + +> +336.99 +9.25 +3.1 +0.9 +14.86 +1.77 +-0.29 +-3.69 +2.26 +-4.33 +0.13 +0.3 +-0.09 +0.36 + +> +686.937 + +> +195.2 + +> +2 +5 +10 + +$$$$ +4184 + -OEChem-09031415243D + + 40 43 0 1 0 0 0 0 0999 V2000 + 0.4556 1.2067 -0.1194 N 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3078 1.1031 -0.0583 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1406 -0.0413 -0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5114 -0.1084 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2447 2.4337 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4318 -1.3819 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5917 2.2885 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9324 1.3301 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5275 -1.6453 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0545 -0.5471 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7227 0.5079 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6166 0.9976 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8223 -2.4435 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5963 2.2872 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0607 -2.9398 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1207 0.6389 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2843 -3.7227 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6555 -3.9719 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9873 2.4160 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7492 1.5922 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3168 0.0595 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3625 -0.2574 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0707 -0.9790 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7317 3.2973 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3956 2.6415 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1830 3.1907 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4334 2.2319 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7638 -0.9442 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2395 -0.1109 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1693 0.1360 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5363 0.8916 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2240 1.8835 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5678 -2.2772 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0370 2.9442 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8097 -3.1489 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7259 -0.0048 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6044 -4.5222 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0778 -4.9656 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4728 3.1604 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8304 1.6900 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 +M END +> +4184 + +> +0.6 + +> +4 +1 +7 +6 +8 +3 +2 +5 + +> +28 +1 -0.84 +10 0.29 +11 -0.14 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +3 0.51 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.27 +40 0.15 +5 0.37 +6 -0.14 +7 0.27 +8 0.1 +9 -0.14 + +> +1 + +> +6 +1 1 cation +1 2 cation +6 1 2 3 4 5 7 rings +6 6 9 13 15 17 18 rings +6 8 11 14 16 19 20 rings +7 1 3 6 8 9 10 11 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000105800000004 + +> +78.4197 + +> +30.489 + +> +104564 63 17691699199814121668 +10764073 3 15943691881886503634 +10871710 139 17325788361594153356 +11578080 2 15580621026197519110 +12035758 1 18340219479413288290 +12422481 6 18122089703962006443 +12553582 1 17040360683710020138 +12643181 29 18341337722200316798 +13004483 165 17763733695676440562 +13140716 1 18120661235981813281 +13681431 1 17549811196999276082 +14817 1 13465883033411430795 +14840074 17 15312904869956998865 +15042514 8 18264210399002934090 +15309172 13 18412547604307976384 +16728300 4 17534034416696203770 +16945 1 18187368782622533712 +19591789 44 18410295774613941462 +19930374 2 18266753547891429843 +20645477 70 17978497651719538869 +20905425 154 17608361342261511448 +21524375 3 18407759248306241441 +21731228 192 18411136939447520560 +22112679 90 16399188187169989603 +22182313 1 18266484081770178139 +22907989 373 18047198736688055445 +2334 1 18336274422501090538 +23388829 49 16898500606519709009 +23419403 2 17541990461143481379 +23559900 14 17616522969892876360 +23728640 28 18337942498031948498 +238 59 18046036325659829309 +257057 1 17475230683374052203 +2748010 2 18191613902691678603 +3091708 16 9194657753845664185 +352729 6 18339088201658621517 +5262128 65 17335621908461591759 +532947 4 18125157135255437934 +6138700 20 17979072683526908526 +7364860 26 17978507533953528469 +81228 2 17832691749055163473 +84936 182 17985825930345187800 +84936 31 17555147187158934203 +90316 7 17763188337750769282 + +> +401.63 +5.15 +4.67 +1.1 +0.89 +4.77 +-0.05 +-5.42 +-0.46 +0.82 +0.92 +-0.25 +0.33 +1.21 + +> +880.209 + +> +213.2 + +> +2 +5 +10 + +$$$$ +4178 + -OEChem-09031415243D + + 30 30 0 1 0 0 0 0 0999 V2000 + -0.7219 -0.1308 0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9941 -0.5398 -1.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0664 -0.3320 0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6363 -0.2880 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6051 -0.0319 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3845 -1.1821 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1652 1.2184 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4287 0.9476 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7358 -1.0810 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5164 1.3194 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3018 0.1697 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7973 -2.5303 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3413 2.4609 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1561 -1.1727 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4138 -1.2197 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5217 0.5415 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4614 0.9085 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3293 1.8319 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7801 1.0879 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3598 -1.9679 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9711 2.2865 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9375 0.2443 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9516 -0.5462 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3537 0.2482 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0971 -2.5031 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2753 -2.8949 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5729 -3.2587 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2531 2.5862 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3284 2.4326 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9703 3.3501 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 +M END +> +4178 + +> +0.6 + +> +1 +6 +4 +5 +3 +2 + +> +17 +1 -0.36 +10 -0.15 +11 -0.15 +12 0.14 +13 0.14 +2 -0.99 +20 0.15 +21 0.15 +22 0.36 +23 0.36 +24 0.15 +3 0.27 +4 0.28 +5 0.08 +6 -0.14 +7 -0.14 +9 -0.15 + +> +3 + +> +4 +1 1 acceptor +1 2 cation +1 2 donor +6 5 6 7 9 10 11 rings + +> +13 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000105200000001 + +> +32.4562 + +> +20.297 + +> +10219947 1 18335421274650616422 +10980938 120 18409448068064739335 +11471102 20 18407758127330346077 +12654215 9 18187917361594251180 +12932764 1 17632292393724242857 +14144814 61 18413108359833257105 +14251717 144 18409725179497329591 +14576447 43 18272080647431712999 +14911166 2 18337402616674785142 +14993402 34 18272934937790622678 +15442244 35 18051697633500010681 +15757776 16 18411976949283134510 +16945 1 18333453118956781658 +17844478 74 17676778591087011981 +18186145 218 18335145292784181174 +193761 8 17760650270119365904 +19422 9 18202567263276235951 +20201158 50 18260267430014879459 +20606313 2 18408881858336668020 +20645477 70 18337666426245798631 +21634736 98 17912633893894945319 +23402539 116 18342736300209911534 +23402655 69 18411696565539431525 +23598291 2 18201722799976104975 +25 1 18333455343417694042 +2748010 2 17978809122699806252 +3060560 45 18337381733858360127 +528886 8 18410012160811809970 +63268167 104 18411985775330203569 +77492 1 17989495108242258691 +7832392 63 18270121206363769033 + +> +256.68 +5.84 +2.17 +0.81 +4.92 +0.03 +0.04 +-0.05 +0.94 +-1.02 +-0.27 +0.43 +-0.04 +-0.51 + +> +518.932 + +> +152.5 + +> +2 +5 +10 + +$$$$ +4174 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + 0.9339 -2.1697 1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7086 1.5779 -1.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5372 0.5188 -0.9154 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6783 -1.4643 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5851 -0.2332 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2840 -1.8268 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4700 -2.6807 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6364 -1.3462 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6157 -0.2525 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0417 0.1195 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9160 0.4842 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8601 1.2392 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5068 0.9282 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6163 -0.4326 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1611 1.9278 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4359 1.9312 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4228 1.6790 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2597 -1.0172 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1626 -2.0672 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3744 -2.7043 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4326 -2.7932 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6748 -2.6054 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9113 -3.6140 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7803 -0.4255 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5857 0.2543 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2465 1.5653 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7289 1.0918 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7339 -1.3550 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7940 2.8088 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3905 2.8794 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1719 2.4285 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 12 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 +M END +> +4174 + +> +0.6 + +> +1 +57 +22 +25 +45 +40 +28 +6 +16 +43 +9 +7 +56 +60 +20 +44 +48 +35 +27 +8 +14 +58 +41 +38 +53 +59 +24 +29 +47 +21 +39 +18 +5 +26 +36 +42 +32 +46 +15 +23 +10 +37 +55 +11 +19 +54 +3 +30 +51 +12 +2 +31 +13 +49 +33 +52 +4 +17 +50 +34 + +> +23 +1 -0.57 +10 -0.15 +11 0.16 +12 -0.15 +13 -0.15 +14 0.16 +15 0.16 +16 -0.15 +17 0.16 +2 -0.62 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.62 +30 0.15 +31 0.15 +4 0.2 +5 -0.14 +8 0.42 +9 0.09 + +> +3 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +3 4 6 7 hydrophobe +6 2 5 10 11 12 15 rings +6 3 9 13 14 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000104E00000001 + +> +65.2127 + +> +30.446 + +> +10165383 225 18189920654526525244 +10498660 4 18333443257580586357 +12173636 292 17988933304997866329 +12202030 40 11958570501831825517 +12382932 28 12396297041220673461 +12808571 1 17775012236966980059 +128993 33 18409171025600286380 +13134695 92 17541071200576744978 +13294875 104 18267284492191472112 +13693222 15 11602814739888322676 +13693222 7 18339632425617819048 +13764800 53 18260828258365044491 +14142880 1 18192136299527136829 +14386348 128 18408612469445738788 +15775835 57 18409731742070194741 +16945 1 18337952264581974370 +17134986 127 18410569548450526845 +17357990 137 17986100825436879003 +18186145 218 18341622507705281708 +18219364 16 18410301284962088833 +18981168 100 18130217259116483122 +20510252 161 17975409436477369882 +20671657 53 12319732544783468704 +21296965 12 18410296929891429407 +21524375 3 18412542085359137151 +21731516 1 8934716768199686537 +22094290 62 18338513041445246890 +22802520 49 18058457663089917224 +23175994 123 17394445801664215763 +23419403 2 17331744106685869194 +23557571 272 17907299106547903110 +23559900 14 18272657840619884836 +238 59 18049695470129019845 +25 1 18199760162677019848 +2637199 183 18200889369729909361 +2748010 2 18058449970708492624 +305870 269 18114451319331781794 +3060560 45 17986667069788426749 +350125 39 18335139790905253562 +430814 3 18408325466703433667 +5262128 65 15267046073733330345 +549884 4 17917422107903874184 +6442390 28 18261973923796214979 +74978 22 18342171176702370938 +81228 2 17902234738472939643 + +> +334.02 +5.33 +2.65 +1.38 +2.02 +0.77 +0.17 +-3.92 +0.56 +-0.74 +-0.19 +-0.36 +0.2 +0.09 + +> +719.039 + +> +183.3 + +> +2 +5 +10 + +$$$$ +4173 + -OEChem-09031415243D + + 21 21 0 0 0 0 0 0 0999 V2000 + 3.2301 1.6554 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6598 1.6655 -0.1573 O 0 5 0 0 0 0 0 0 0 0 0 0 + -0.6054 2.2340 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2076 -0.4284 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9747 -2.2460 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4573 1.3468 0.0717 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.3441 0.3929 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2145 -1.7861 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0672 0.0050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1070 0.8894 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7784 -1.1345 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4394 -2.5939 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0735 1.1799 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0249 -0.2261 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4744 0.0557 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4817 1.5152 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8282 -1.2180 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2427 -3.6397 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2464 -2.2422 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7825 -2.5712 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8954 2.4065 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 20 1 0 0 0 0 +M CHG 2 2 -1 6 1 +M END +> +4173 + +> +0.6 + +> +1 +2 + +> +14 +1 -0.68 +10 0.28 +11 0.08 +12 0.18 +17 0.15 +2 -0.52 +21 0.4 +3 -0.52 +4 0.05 +5 -0.57 +6 0.96 +7 0.26 +8 0.01 +9 -0.07 + +> +3 + +> +7 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 anion +1 3 acceptor +3 4 5 8 cation +5 4 5 8 9 11 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000104D00000001 + +> +21.8682 + +> +35.602 + +> +100427 49 17113547467325439316 +12423570 1 8117159255370340907 +12716758 59 18268434701623882480 +13380536 305 18051420565064735095 +14614273 12 18260818341180180173 +16945 1 18267568273059230995 +193761 8 18410573946576340987 +21040471 1 18340478993641510737 +23402539 116 18054219114473709774 +23552423 10 18336821992198133099 +23559900 14 18273498984137409092 +241688 4 16537641362851107595 +2748010 2 18410857616465663959 +5084963 1 17697865978535260089 + +> +214.4 +3.24 +2.95 +0.68 +1.42 +0.82 +0.01 +-1.9 +0.47 +-0.04 +-0.1 +0.13 +-0.01 +-0.33 + +> +437.876 + +> +125.1 + +> +2 +5 +10 + +$$$$ +4171 + -OEChem-09031415243D + + 44 44 0 1 0 0 0 0 0999 V2000 + -1.3954 -1.7122 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1582 -2.0204 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0373 1.5035 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9238 1.2955 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5569 -1.0932 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5555 0.2885 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8852 2.5868 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1591 -1.5960 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1014 2.4803 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2641 3.6250 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0458 -1.5095 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6957 -1.0965 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1656 -0.8757 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6033 -1.8232 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6638 -0.9911 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9782 -1.6160 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0386 -0.7840 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5201 0.5204 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3427 2.8179 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1700 -1.0762 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0558 0.1742 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5912 0.5749 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9062 2.9196 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4309 1.3742 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2358 -2.5947 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7094 -0.9094 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6654 1.9734 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1451 1.9629 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8730 3.4802 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2325 3.3631 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2496 4.6119 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8366 3.7152 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6051 -1.6336 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6308 -1.0246 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0624 -1.7105 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4799 -1.8681 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5850 -0.3787 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0885 -2.2588 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1553 -0.7450 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0739 0.6814 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6093 0.6073 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4256 2.9553 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9521 3.5288 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8672 3.0158 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 35 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 39 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 +M END +> +4171 + +> +1 + +> +2 +198 +4 +274 +591 +378 +140 +218 +204 +576 +20 +441 +6 +606 +224 +477 +101 +21 +554 +195 +99 +212 +530 +202 +485 +359 +72 +143 +58 +233 +64 +567 +455 +553 +362 +66 +329 +166 +269 +384 +465 +291 +165 +371 +437 +201 +312 +9 +5 +52 +162 +308 +474 +12 +169 +51 +11 +78 +128 +154 +159 +310 +26 +194 +446 +283 +27 +82 +7 +230 +124 +172 +59 +55 +276 +70 +25 +519 +185 +68 +168 +391 +328 +10 +468 +1 +22 +13 +470 +54 + +> +23 +1 -0.36 +11 0.08 +12 -0.14 +13 0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.28 +19 0.28 +2 -0.68 +24 0.36 +3 -0.56 +35 0.4 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +5 0.28 +6 0.27 +7 0.27 +8 0.28 + +> +9 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +3 7 9 10 hydrophobe +6 11 12 14 15 16 17 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000104B00000002 + +> +41.5224 + +> +40.6 + +> +10498660 4 18410008806510949373 +10646746 165 18338801113491938422 +10670039 82 18263378022168464740 +11595378 159 18115009883833359352 +11759241 127 18131071562619199399 +11796584 16 11170183242555412370 +12596602 18 16951120824012626472 +12633257 1 17973716983303380248 +12644460 14 15285930225302009534 +12670546 56 18261105266650166010 +12715332 25 9151185263375649727 +13965767 371 17391923543770622837 +14123250 116 18126003763361563025 +14251751 93 18411131433579236432 +14251764 38 18412265008687809792 +14466204 15 18191297188072774586 +14739800 52 18338498846942435168 +14957384 54 18044927983199198256 +15961568 22 18267026235660796628 +17834072 32 18194965132555375369 +20621476 13 16245746292943840973 +21095088 737 18338216216218906773 +21623110 236 18411423951048948193 +21652331 79 18339361984396085570 +21734292 116 18196652015505552464 +21864079 5 18196653995226421801 +22182937 141 18268714917822020505 +23402539 116 18411975893280927271 +23557571 272 18412827980305783143 +23559900 14 17984420742132958374 +3472631 163 18269837519705520309 +3524813 1 18129378370457614192 +5281201 14 18060148613315997558 + +> +368.42 +9.12 +3.81 +1.15 +4.3 +3.76 +-0.18 +3.68 +0.77 +-1.9 +0.5 +-0.05 +0 +-0.04 + +> +729.076 + +> +220.6 + +> +2 +5 +10 + +$$$$ +4170 + -OEChem-09031415243D + + 40 42 0 1 0 0 0 0 0999 V2000 + -4.7772 1.7921 0.7310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4850 -1.2855 -0.2154 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7238 -1.7093 -0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6289 -0.4202 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0731 -2.2921 -1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7379 0.3733 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2858 2.2204 0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7755 -2.0739 1.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5082 1.8271 -0.3578 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8286 1.4068 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7035 0.0683 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6502 -0.5134 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0940 -0.1162 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4393 2.2768 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8383 -0.7441 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1050 1.9077 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1026 -0.2233 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6252 -0.3942 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2360 1.1002 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8601 -0.3049 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9336 -0.8646 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8216 -0.1997 2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1684 -0.7757 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7054 -1.0554 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3430 2.3450 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1575 3.1943 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2302 3.3502 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3872 2.0890 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6547 1.7503 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7239 -1.7855 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2110 2.9443 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4519 -0.1002 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3676 -1.0881 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4990 0.8427 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9421 -0.8516 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3990 -0.4391 3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7686 -0.9264 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7239 -1.4224 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5650 -3.0780 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6129 -1.7945 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 12 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 33 1 0 0 0 0 + 22 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 37 1 0 0 0 0 + 24 38 1 0 0 0 0 +M END +> +4170 + +> +0.6 + +> +3 +1 +6 +4 +2 +5 + +> +32 +1 -0.18 +10 0.1 +11 0.09 +12 0.54 +13 0.12 +15 -0.15 +16 -0.15 +17 -0.01 +18 -0.14 +19 0.18 +2 1.45 +20 -0.15 +21 -0.15 +22 0.14 +23 -0.15 +24 -0.15 +26 0.4 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +37 0.15 +38 0.15 +39 0.42 +4 -0.65 +40 0.42 +5 -0.65 +6 -0.48 +7 -0.87 +8 -0.98 +9 0.67 + +> +2.6 + +> +9 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 cation +1 7 donor +1 8 donor +6 10 11 15 16 17 19 rings +6 13 18 20 21 23 24 rings +6 6 7 9 10 11 12 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000104A00000003 + +> +88.4239 + +> +45.714 + +> +10062212 137 18410013247617981149 +11045977 3 17489580143329797657 +11545043 162 17989204832640298858 +11552529 35 14763477496205960271 +11796584 16 17603580833529783307 +12236239 1 18113340782749628118 +12403259 415 17561360682244535354 +12553582 1 17821444638688379552 +13009979 54 18337966644027401977 +13140716 1 18412266150990855137 +13583140 156 16558742395363443348 +13675066 3 17632293479828813629 +13760787 5 17458350723430199892 +13782708 43 17703791367315710534 +13862211 1 18413105069561793567 +14178342 30 18199756855710548585 +15183329 4 17895182278515375757 +15196674 1 18341615931614713260 +15537594 2 18040720212302790314 +15788980 27 18342458162180242095 +1601671 61 18337674105420217076 +17138139 8 17460027590063417691 +17349148 13 18409730677129301959 +17804303 29 18272368659464607944 +17844677 252 18060421321884512608 +1813 80 18186805747202238164 +18222031 100 18409442605040503270 +18681886 176 18411421747783070068 +18785283 64 17273677936383437856 +18927931 339 18343867723408098463 +193927 3 18410864282065048687 +200 152 16660647298353956160 +20028762 73 18059571463911286423 +20626108 58 18261106400289254640 +21033648 29 17203030907577237610 +21267235 1 18341058484205228303 +22182313 1 17845383158508460551 +22950370 63 18186803548078696834 +23402539 116 18335138661333544598 +23557571 272 17846788381798111685 +23559900 14 18188769573595528761 +25147074 1 18337125534880620437 +3004659 81 18334573581725106631 +312423 11 18261967352643821293 +335352 9 18413390926254257973 +351380 3 18259704488577513899 +4340502 62 13470413300786011589 +465052 167 18261117404032494054 +5104073 3 18341337768395444201 +559249 180 18409728422830523705 +59755656 215 18201720604952807799 +7970288 3 18407758140501000626 +8863177 126 17825399737081199643 +9981440 41 17398676091491193688 + +> +467.08 +12.33 +2.25 +1.45 +0.47 +0.53 +-0.36 +-5.8 +-0.95 +2.18 +0.32 +-1.31 +-0.05 +-0.99 + +> +993.668 + +> +262.8 + +> +2 +5 +10 + +$$$$ +4168 + -OEChem-09031415243D + + 42 42 0 0 0 0 0 0 0999 V2000 + 4.0987 -2.9554 0.6034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8803 2.3600 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1533 0.9768 -1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2934 -0.1528 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6576 -0.8834 -0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6261 -0.3267 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8748 -0.1109 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7809 -1.5316 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0745 0.6687 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0597 -0.9343 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2381 -1.6001 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5815 2.1058 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1935 0.0832 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6207 -0.0168 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3902 1.1255 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1326 -1.2694 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7277 1.0114 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2679 -0.2431 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4703 -1.3836 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3057 3.0768 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7031 -0.4704 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4813 0.9100 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2953 -2.0003 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2121 -0.5822 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2575 -2.1416 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6537 -2.0116 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1210 0.7171 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0566 0.2680 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3179 -1.5531 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5108 -2.6406 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4234 -1.0240 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9189 -1.2540 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3218 2.7428 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4472 2.4971 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6474 2.2260 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5392 -2.1736 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3442 1.9047 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1893 0.5108 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0340 -1.2286 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4897 2.5070 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9023 4.0179 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0689 3.3037 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 38 1 0 0 0 0 + 6 39 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 16 19 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 +M END +> +4168 + +> +0.8 + +> +2 +52 +49 +1 +13 +27 +37 +81 +23 +80 +45 +50 +78 +59 +73 +35 +20 +46 +55 +26 +12 +34 +32 +7 +66 +64 +43 +22 +16 +76 +63 +41 +15 +6 +75 +71 +39 +68 +61 +18 +19 +21 +58 +77 +30 +51 +17 +83 +10 +9 +36 +33 +48 +42 +24 +82 +56 +65 +69 +29 +5 +54 +3 +44 +57 +53 +8 +4 +11 +72 +60 +40 +25 +14 +62 +79 +70 +74 +28 +38 +47 +31 +67 + +> +23 +1 -0.18 +10 0.3 +13 0.54 +14 0.09 +15 0.08 +16 -0.15 +17 -0.15 +18 0.1 +19 0.18 +2 -0.36 +20 0.28 +29 0.37 +3 -0.57 +36 0.15 +37 0.15 +38 0.4 +39 0.4 +4 -0.81 +5 -0.73 +6 -0.9 +7 0.27 +8 0.27 +9 0.27 + +> +8 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 donor +1 6 cation +1 6 donor +6 14 15 16 17 18 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000104800000002 + +> +63.0344 + +> +35.53 + +> +10366900 7 18114471153248135321 +10688039 33 18040714731962086916 +12107183 9 18051697638032426643 +12166972 35 18060139872667075865 +12236239 1 18131070433185263906 +12251169 10 18412261765691693078 +12403260 363 18343021125398327869 +12507557 5 18343585136087592577 +12596602 18 17988923375081081258 +12670546 56 18413106182437812243 +13073987 5 18413388726745666627 +13167823 11 18412544336307420927 +13533116 47 18336265747369168923 +13911852 28 18263074414555623954 +13914758 101 18187639173317080701 +14251739 40 18410579487279032899 +14341114 176 18340212903464533755 +14466204 15 18341332184842915969 +14790565 3 17975704101853554516 +14849402 71 18268711804345784232 +15238133 3 18410586067174517076 +15475509 84 17915175720477054320 +15527383 91 18260828219705200556 +15885798 251 18335139735529055616 +1813 80 17168150009477490942 +20645477 70 18113893875173428086 +20715895 44 17913498939601771697 +21065198 48 18412547604624097619 +21267235 1 18409731747198741822 +22224240 67 18336255847712002194 +23402539 116 18273492386666267847 +23557571 272 16056614161532324451 +23559900 14 17969784266576048563 +2838139 119 13038898933089784282 +314173 85 17095244696385656735 +345986 75 18191011310279513978 +351380 180 18411702110547769865 +4214541 1 18411420614122479467 +5104073 3 18341899571745350875 +67856867 119 18270678792034646457 +9971528 1 17821730563440794957 +9981440 41 17400919090605380713 + +> +386.78 +13.31 +2.77 +0.95 +12.89 +0.83 +0.07 +-4.85 +-3.42 +-1.14 +-0.47 +0.21 +0.17 +-1.48 + +> +774.604 + +> +230.3 + +> +2 +5 +10 + +$$$$ +4165 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + -2.3474 -1.2588 -0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0188 -0.7518 0.1341 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1789 -2.1590 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4945 -1.7532 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9663 0.2003 0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8580 -2.0616 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3575 -0.9593 -1.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7368 -0.2165 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6228 1.1041 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4346 1.9091 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9533 -0.1821 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1053 1.2075 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3089 -0.7806 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0603 1.9911 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4494 0.0177 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3260 1.4031 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5284 2.2901 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6360 -0.7599 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7756 -0.0655 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5190 0.9337 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5405 1.6844 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3937 2.8477 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6005 2.1737 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3896 -1.8637 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0305 3.0745 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9847 2.3489 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2523 1.9968 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2451 3.3180 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0890 -0.3694 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3302 -1.9146 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 6 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 15 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 28 1 0 0 0 0 +M END +> +4165 + +> +0.6 + +> +1 +2 + +> +20 +1 1.2 +10 0.14 +11 -0.01 +12 -0.14 +13 -0.15 +14 -0.15 +15 -0.01 +16 -0.14 +17 0.14 +2 1.45 +24 0.15 +25 0.15 +29 0.42 +3 -0.65 +30 0.42 +4 -0.65 +5 -0.65 +6 -0.65 +7 -0.98 +8 0.11 + +> +1.6 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +6 1 8 9 10 11 12 rings +6 11 12 13 14 15 16 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000104500000001 + +> +16.4087 + +> +35.571 + +> +10465860 71 18268729246127923220 +10608611 8 18410289233199654857 +10616163 171 18412545448192013894 +10922523 26 18342740723377405837 +10967382 1 18410008823311088376 +11132069 177 18412258415495882688 +11578080 2 17344610751237100281 +12251169 10 18411979148179860961 +12553582 1 18336547097274447482 +13140716 1 18410012147647625729 +13221675 6 18334294232303630723 +13296908 3 18335705004511674283 +14115302 16 17822020778211943278 +14144814 61 18337670819495727651 +15196674 1 18410572916411697045 +15375462 189 18114743720251548018 +15442244 35 18338794516105647776 +15536298 74 18342457066895263088 +16945 1 18337390418271669661 +17804303 29 18411423873401601797 +17834074 16 18410575101895890568 +18186145 218 18341331076556749933 +20442098 301 18343298193147794654 +20510252 161 18058727983831234977 +20645476 183 17678200233477343839 +20645477 70 18342455992899991599 +21267235 1 18410299120192959451 +21501502 16 18339359772446067853 +21501925 9 18411409635695720472 +21634736 98 18408608088636982916 +221490 88 18335991960103914570 +2255824 54 18187368765864677140 +2334 1 18337954626608284673 +23366157 5 18040433330659046816 +23402539 116 18126551341220382317 +23463225 33 18410009918559501276 +23557571 272 18270681949041109924 +23559900 14 18270117903881649246 +2748010 2 18410290358433379885 +335352 9 18194117404557795285 +34934 24 18336819814802305200 +5104073 3 18410292527460417513 +69090 78 18341887472843420389 +7364860 26 18271525407255960336 +74978 22 18410856559750624357 +81228 2 18194975045281696912 +8809292 202 18260833704494391211 +9709674 26 18411982485316624470 + +> +329.09 +6.62 +2.47 +0.92 +1.02 +0.27 +-0.1 +-1.06 +0.08 +-0.05 +0 +0.14 +-0.41 +-0.01 + +> +675.246 + +> +190.5 + +> +2 +5 +10 + +$$$$ +4122 + -OEChem-09031415243D + + 32 34 0 0 0 0 0 0 0999 V2000 + -5.7414 0.0650 -0.5593 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5994 -1.8131 -1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1433 0.9240 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -0.2580 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5866 0.3856 -1.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2606 -0.5837 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9029 0.5205 -0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4556 -0.1492 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9024 -0.7488 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7872 -0.8144 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8793 -0.1596 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0234 -1.4021 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6378 0.0999 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3690 -1.4252 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1937 -0.8593 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1270 0.1997 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8383 1.2820 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0084 2.0680 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1149 1.5207 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1092 0.3355 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4365 0.8126 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1918 0.3182 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6346 0.8998 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2917 -1.8796 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0894 -1.9302 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9826 1.0418 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8642 1.5374 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0371 2.9881 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1247 1.9061 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4375 1.2966 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1580 1.3226 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7246 -0.2394 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 20 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 29 1 0 0 0 0 + 21 30 1 0 0 0 0 + 21 31 1 0 0 0 0 + 21 32 1 0 0 0 0 +M END +> +4122 + +> +0.8 + +> +1 +17 +24 +32 +6 +33 +31 +14 +22 +28 +9 +29 +16 +18 +23 +5 +10 +21 +13 +15 +36 +34 +2 +25 +27 +11 +26 +19 +30 +20 +7 +12 +3 +4 +35 +8 + +> +29 +1 -0.08 +10 0.09 +11 -0.15 +12 -0.15 +13 0.25 +14 -0.15 +15 0.57 +16 -0.05 +17 -0.15 +18 -0.15 +19 -0.11 +2 -0.57 +20 0.78 +21 0.28 +22 0.15 +23 0.27 +24 0.15 +25 0.15 +26 0.37 +27 0.15 +28 0.15 +29 0.15 +3 -0.43 +4 -0.57 +5 0.03 +6 -0.57 +7 -0.49 +8 -0.15 +9 0.23 + +> +5 + +> +7 +1 2 acceptor +1 4 acceptor +1 5 donor +1 7 donor +5 1 16 17 18 19 rings +5 5 6 8 9 13 rings +6 8 9 10 11 12 14 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +14 + +> +0000101A00000001 + +> +46.6829 + +> +35.665 + +> +10 15 15068624911619509180 +10087517 78 18412825767917974029 +10411042 1 17840861100130653335 +106641 1 17167869686058501937 +10730089 173 18272934908084859361 +10906281 52 18041575701770270510 +11045977 3 13118008824651407237 +11089746 13 18411135857268872612 +11315181 36 18261110832674093406 +11524674 6 14707211028158474169 +117890 112 18412545418717865504 +12091667 2 18271807959826103950 +12236239 1 18335135376089868419 +12616971 3 15430322481512343198 +12670543 26 15195290793694917289 +13533116 47 18335977572406942314 +13540713 5 16445340011615545438 +13631057 29 18115306813047400035 +13668630 136 12535627180346571380 +13914758 101 18060143094604515474 +14251752 14 17775567511977451742 +14251764 18 18040434416942504666 +14341114 176 12901555645392118767 +14739800 52 18129079191472417416 +15048467 5 18410292506117331944 +15183329 4 17203613648913973314 +15209294 21 18334574625054149121 +15475509 8 18188788149761445396 +15716309 27 12179846108645895136 +167882 2 17773886294058542823 +17980427 23 18334580186836513740 +18222031 100 11599719545841756502 +18769570 83 18342458114556248865 +19489759 90 18060701710086706415 +19784866 240 11023818479770075873 +20281389 69 18335419054158299364 +20645477 56 18060138730828026383 +21150785 3 15123505917543692444 +21236236 1 17604153739328153763 +21623969 137 15213016034095777008 +21756936 100 18407762538958162899 +21792961 116 16774086167190170814 +22182313 1 16516514491626427015 +22224240 67 16950003634452174529 +23198884 109 17846782884240024557 +23402539 116 18412541037323631758 +23536379 177 18201720643786620750 +23559900 14 14045443588467382050 +26918003 58 14634871938159166981 +270888 7 18126289641286686409 +2838139 119 18201718457432502393 +3009799 131 15554446284309298210 +351380 3 10519981556812811045 +4073 2 18409172142851199406 +4340502 62 13623525745425664528 +441001 317 18202846552378298025 +474 4 18113341920810531477 +5104073 3 17024031647948700496 +5283173 99 17346604019267312368 +5718773 13 12541566777516848337 +59755656 520 18040433304372304763 +6328613 192 18261681471247410684 +636775 72 18338796823237224792 +7226269 152 18409449171877245913 +7808743 9 17986675875184072849 + +> +403.47 +16.44 +1.54 +1.14 +17.51 +0.1 +0.09 +9.18 +-0.04 +-1.91 +0.32 +-0.2 +-0.22 +-1.33 + +> +874.851 + +> +222.3 + +> +2 +5 +10 + +$$$$ +4114 + -OEChem-09031415243D + + 24 26 0 0 0 0 0 0 0999 V2000 + 2.9262 -0.6841 0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9069 -0.9016 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4864 -2.2724 0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1969 -0.8986 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7101 1.2076 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6637 -0.1757 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7108 1.2100 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6938 -0.1768 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4872 -0.9183 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4985 1.9204 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0889 1.5473 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9943 1.8883 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7813 0.3666 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1326 1.1929 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1441 -0.2725 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1371 -3.0330 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5090 3.0009 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5237 2.5320 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0115 2.9666 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8317 0.1183 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0913 1.6956 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9594 -2.6084 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7266 -4.0466 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2102 -3.0942 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 21 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 +M END +> +4114 + +> +0.6 + +> +1 + +> +20 +1 -0.28 +10 -0.15 +11 -0.15 +12 -0.18 +13 -0.01 +14 -0.14 +15 0.71 +16 0.28 +17 0.15 +18 0.15 +19 0.15 +2 -0.23 +20 0.15 +21 0.15 +3 -0.36 +4 -0.57 +6 0.14 +7 0.03 +8 0.08 +9 0.08 + +> +1 + +> +6 +1 1 acceptor +1 3 acceptor +1 4 acceptor +5 1 5 6 11 13 rings +6 2 7 8 12 14 15 rings +6 5 6 7 8 9 10 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000101200000001 + +> +49.7203 + +> +30.579 + +> +10411042 1 15960049171050836105 +10608611 8 18336261232815228365 +108231 29 18272088356750459113 +10967382 1 18410292544555590874 +10980938 120 18410856533875312603 +11132069 177 18408879633485885272 +11471102 20 18409724071717527077 +11578080 2 16591111867683411686 +11680986 33 18051693248190649711 +11806522 49 18338513166120611199 +12032990 46 18410296904058341500 +13140716 1 18193842780264833931 +13380535 21 18267311919589035609 +13380535 76 18407758135946797355 +14178342 30 18267860584339085456 +14251717 144 18411133666925040583 +14325111 11 18409166614674102672 +15042514 8 18192992849287270818 +15196674 1 18409166605973209920 +15219456 202 18338799996641965079 +15309172 13 18339931505544039833 +15442244 35 17908424649845684161 +15536298 74 18271244906930455046 +16945 1 18194684756921357320 +17990270 104 18194399991909897283 +18186145 218 18272095989207881208 +193761 8 17906170655277434152 +19591789 44 18411983567891359470 +200 152 18201146729150906061 +20201158 50 18408321060388689225 +20510252 161 18271809046516490928 +20645476 183 17677911208491283542 +20645477 70 18338509738789547679 +21267235 1 18409175419251226722 +21501502 16 18265330608178037337 +21524375 3 18408884070492927202 +221490 88 18337963268151380842 +2334 1 18409728508229002016 +23402539 116 18342165717851776380 +23419403 2 16028653387153444016 +23463225 33 18334009463213708424 +23559900 14 18195519286636989114 +2748010 2 18409166632038445348 +2871803 45 18408315597390774943 +335352 9 18049440344581055716 +43471831 8 18336261267238140458 +5104073 3 18409165497987810001 +528886 8 18410568521995333320 +54173680 148 18047755094019677010 +69090 78 18269833271534198674 +7364860 26 18197778795537260038 +81228 2 17548399862335691842 +8809292 202 18114186392758704099 +9709674 26 18337113376060047523 + +> +305.8 +5.8 +2.57 +0.64 +1.83 +1.48 +-0.03 +-0.74 +0.17 +-0.62 +-0.39 +-0.05 +0.07 +0.2 + +> +686.462 + +> +163.1 + +> +2 +5 +10 + +$$$$ +4112 + -OEChem-09031415243D + + 55 57 0 1 0 0 0 0 0999 V2000 + 6.6948 -0.3640 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0713 2.2752 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5447 -0.1271 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2195 -4.4354 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7129 -3.2077 2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2037 3.0043 0.4138 N 0 0 3 0 0 0 0 0 0 0 0 0 + 3.7291 0.6932 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9019 0.7691 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6940 -0.5736 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5686 -2.4846 -1.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1941 -2.5150 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9153 -0.5693 2.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4550 -4.4229 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0924 0.2330 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3888 -0.9118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8319 2.6776 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5906 -2.2029 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9858 2.8117 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8821 2.0337 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3275 1.6911 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2225 2.1543 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0844 2.8791 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3769 -0.1094 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1346 1.8323 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2725 2.5571 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4154 1.3764 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8464 3.5500 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9106 -3.2966 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3129 0.7122 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2826 -0.5165 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1834 -1.2067 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7965 -1.2314 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0538 -3.0753 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7388 1.0833 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2059 -0.5609 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4586 -1.1542 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8007 -2.5956 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5185 -1.9915 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0431 0.1981 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9031 3.4144 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4689 3.1795 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7399 1.9851 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5121 3.2833 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5778 1.4582 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8376 2.7170 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9141 3.7304 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4056 4.5128 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7815 2.8552 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9263 1.1749 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8808 -0.5696 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4373 -5.1528 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2843 -1.1083 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2775 0.1910 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8250 -4.9084 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3663 -4.8869 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 1 50 1 0 0 0 0 + 2 20 2 0 0 0 0 + 3 23 2 0 0 0 0 + 4 28 1 0 0 0 0 + 4 51 1 0 0 0 0 + 5 28 2 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 30 2 0 0 0 0 + 9 29 1 0 0 0 0 + 9 31 2 0 0 0 0 + 10 31 1 0 0 0 0 + 10 33 2 0 0 0 0 + 11 32 2 0 0 0 0 + 11 33 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 52 1 0 0 0 0 + 12 53 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 54 1 0 0 0 0 + 13 55 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 21 2 0 0 0 0 + 16 22 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 25 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 26 29 2 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 + 29 49 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 32 1 0 0 0 0 +M END +> +4112 + +> +1 + +> +1 +176 +50 +199 +227 +178 +114 +97 +73 +205 +127 +112 +105 +111 +196 +134 +125 +257 +182 +241 +138 +187 +141 +101 +229 +216 +210 +108 +40 +198 +133 +107 +71 +157 +154 +66 +211 +80 +18 +217 +191 +240 +223 +209 +248 +113 +224 +58 +77 +197 +259 +67 +171 +137 +91 +21 +16 +163 +104 +228 +46 +35 +262 +32 +31 +117 +39 +147 +84 +266 +151 +261 +181 +180 +76 +185 +256 +238 +27 +242 +186 +192 +145 +245 +19 +118 +162 +123 +250 +89 +8 +65 +255 +155 +131 +161 +219 +9 +12 +208 +251 +52 +55 +221 +25 +79 +70 +128 +190 +244 +160 +213 +44 +169 +42 +150 +115 +53 +139 +6 +247 +167 +74 +260 +2 +62 +124 +249 +132 +63 +20 +177 +72 +3 +60 +152 +26 +126 +130 +265 +78 +10 +109 +14 +215 +214 +92 +7 +61 +232 +246 +183 +174 +184 +17 +237 +148 +99 +64 +166 +230 +82 +43 +212 +193 +11 +81 +116 +202 +119 +34 +30 +165 +189 +93 +37 +207 +36 +15 +59 +239 +135 +254 +158 +4 +102 +90 +142 +106 +168 +200 +188 +86 +153 +110 +195 +164 +218 +252 +24 +56 +95 +144 +222 +51 +29 +140 +236 +156 +23 +234 +48 +94 +85 +146 +235 +88 +179 +263 +220 +100 +203 +98 +28 +22 +149 +57 +225 +129 +75 +41 +258 +231 +233 +172 +201 +175 +5 +159 +143 +264 +33 +136 +96 +121 +243 +87 +206 +173 +13 +83 +120 +54 +170 +122 +49 +38 +47 +253 +226 +103 +69 +68 +204 +194 +45 + +> +44 +1 -0.65 +10 -0.62 +11 -0.62 +12 -0.9 +13 -0.9 +14 0.36 +16 0.1 +17 0.06 +18 0.51 +19 0.09 +2 -0.57 +20 0.54 +21 -0.15 +22 -0.15 +23 0.66 +24 -0.15 +25 -0.15 +26 0.17 +27 0.37 +28 0.66 +29 0.16 +3 -0.57 +30 0.31 +31 0.62 +32 0.41 +33 0.72 +39 0.37 +4 -0.65 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +49 0.15 +5 -0.57 +50 0.5 +51 0.5 +52 0.4 +53 0.4 +54 0.4 +55 0.4 +6 -0.84 +7 -0.73 +8 -0.62 +9 -0.62 + +> +10 + +> +16 +1 1 acceptor +1 12 donor +1 13 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +1 7 donor +1 8 acceptor +3 1 3 23 anion +3 4 5 28 anion +4 10 11 13 33 cation +6 10 11 30 31 32 33 rings +6 16 19 21 22 24 25 rings +6 8 9 26 29 30 31 rings + +> +33 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +24 + +> +0000101000000001 + +> +110.3459 + +> +81.358 + +> +10074138 170 17129022659874941968 +10169797 241 18201998855083948306 +10622 236 18189330187287422298 +10928967 22 18271240637675109975 +117089 54 18194411219324239399 +11796584 16 18271530771786378700 +12422481 6 16845307037369585493 +12633257 1 14978844375753649257 +13103583 49 17702683166974245793 +14480069 147 18186807937108239819 +14950920 106 16845015744382336225 +15250474 111 18264488378403474498 +15320291 9 18048589326808630931 +15669420 48 16517107308961584244 +15728490 83 18337673023151996187 +17909252 39 18411412934399506978 +18393751 57 10519705644425683565 +20775530 9 18342457079648192605 +21599406 157 17530966865243796390 +25222932 49 18342165679814151748 +2748736 6 9079122124424464982 +2838139 119 11242244207879267612 +3383291 50 17488449803308148581 +3737641 26 18200030780119188465 +437795 163 18408600332928574154 +439807 62 18260267425856977691 +463206 1 18050845520894988608 +474113 269 17630325466977261007 +484985 159 18412829071591414817 +50009960 94 18119778410593626690 +5104073 3 17917424298780723128 +6201320 221 16690464194269885679 +6201460 15 18116703024383108290 +6431902 208 18410284813841493338 +7970288 3 18266174131518692355 + +> +609.93 +16.75 +5.53 +2.21 +10.56 +3.64 +0.55 +17.57 +1.4 +-1.98 +-2.8 +1.02 +0.21 +-1.81 + +> +1309.094 + +> +331.9 + +> +2 +5 +10 + +$$$$ +4107 + -OEChem-09031415243D + + 32 32 0 1 0 0 0 0 0999 V2000 + 0.8874 -0.1709 -0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6689 -0.9312 -1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8435 -0.3665 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8936 -1.9851 -0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2135 1.4180 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0376 -0.7256 0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4728 -0.2816 -0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2561 0.6260 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7284 0.5128 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0908 0.2598 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1138 -0.6447 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3452 1.6358 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3586 -0.1848 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5899 2.0956 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5965 1.1854 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0425 0.2176 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3874 -2.6604 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3046 -1.0736 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1361 1.1699 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3945 1.3380 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9350 1.2415 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5926 1.0402 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5986 2.3797 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8539 -1.4213 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1478 -0.8881 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7777 3.1625 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5661 1.5434 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4104 -2.2588 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0837 -2.5815 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2661 -3.7179 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8463 -1.7088 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9948 -0.4685 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 16 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 +M END +> +4107 + +> +0.8 + +> +1 +365 +50 +302 +193 +204 +366 +347 +24 +85 +230 +152 +146 +119 +110 +343 +160 +352 +326 +138 +278 +94 +18 +308 +151 +295 +314 +186 +236 +271 +280 +276 +319 +289 +196 +261 +182 +379 +386 +300 +87 +296 +303 +70 +199 +137 +171 +212 +69 +17 +238 +161 +29 +4 +340 +369 +159 +114 +208 +363 +11 +272 +6 +55 +245 +37 +232 +297 +265 +140 +292 +279 +353 +249 +154 +227 +240 +26 +205 +385 +370 +214 +364 +116 +21 +99 +157 +202 +274 +336 +118 +316 +156 +144 +128 +282 +242 +324 +121 +291 +34 +269 +25 +3 +93 +284 +219 +31 +131 +124 +97 +266 +139 +108 +327 +362 +391 +371 +264 +79 +389 +275 +332 +184 +53 +283 +117 +47 +375 +49 +226 +358 +48 +367 +361 +209 +195 +317 +323 +98 +224 +181 +377 +189 +57 +129 +342 +122 +134 +306 +88 +258 +175 +211 +281 +147 +359 +46 +28 +60 +126 +337 +311 +10 +73 +206 +80 +150 +67 +200 +194 +267 +287 +148 +263 +190 +268 +61 +339 +257 +355 +65 +51 +183 +349 +338 +259 +20 +62 +185 +390 +16 +166 +262 +132 +191 +125 +30 +376 +92 +304 +120 +213 +329 +241 +153 +155 +105 +123 +163 +89 +243 +368 +255 +109 +43 +100 +334 +346 +233 +360 +357 +12 +38 +207 +23 +218 +231 +178 +39 +2 +106 +33 +273 +32 +384 +239 +40 +143 +177 +101 +162 +102 +74 +246 +142 +313 +305 +290 +373 +111 +380 +149 +250 +234 +82 +7 +383 +83 +112 +221 +91 +167 +220 +158 +285 +372 +298 +95 +103 +165 +253 +378 +35 +354 +174 +90 +387 +173 +56 +5 +247 +254 +41 +318 +312 +192 +8 +168 +341 +66 +176 +42 +54 +335 +180 +322 +237 +141 +14 +248 +58 +348 +286 +96 +244 +75 +217 +225 +256 +307 +198 +294 +344 +68 +113 +71 +9 +52 +188 +130 +84 +210 +351 +115 +86 +44 +77 +13 +27 +270 +229 +251 +172 +310 +104 +215 +135 +36 +72 +277 +260 +81 +293 +331 +76 +63 +127 +164 +223 +228 +197 +170 +309 +15 +388 +382 +299 +133 +330 +288 +315 +325 +252 +78 +59 +169 +201 +107 +301 +321 +136 +374 +333 +187 +381 +64 +222 +356 +145 +235 +328 +19 +350 +22 +345 +320 +203 +179 +45 +216 + +> +24 +1 -0.36 +10 0.08 +11 0.08 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.78 +17 0.28 +2 -0.68 +23 0.15 +24 0.4 +25 0.15 +26 0.15 +27 0.15 +3 -0.43 +31 0.37 +32 0.37 +4 -0.36 +5 -0.57 +6 -0.8 +7 0.28 +8 0.28 +9 0.28 + +> +7 + +> +7 +1 1 acceptor +1 2 acceptor +1 2 donor +1 4 acceptor +1 5 acceptor +1 6 donor +6 10 11 12 13 14 15 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000100B00000001 + +> +56.292 + +> +35.531 + +> +10354089 29 18342740736552672280 +10912923 1 18060418015371461587 +11089746 13 17561073735363854072 +114674 6 17822856364363845962 +12107183 9 17763467218978462905 +12236239 1 18060700597705877589 +12251169 10 18342455945776650972 +12507560 40 18261951856243601037 +12596602 18 18273501178206068139 +12670546 56 18409448051533872561 +12892183 10 18408047303753156549 +13167823 11 18413107269159931951 +13533116 47 18334861572025150931 +13675066 3 18040718056730419237 +13785724 45 17551803520839031055 +14252887 29 17749107768580685424 +17834072 33 18341330071929742659 +1813 80 16515689926988451767 +18222031 100 15574716923987404079 +19050596 39 18341887537009382612 +20432913 95 17968101906474679131 +20645477 70 18412829057809655798 +21065199 12 18334295336342529133 +212847 35 17704072893135442761 +22224240 67 18262793086213722480 +23048698 100 18201725041447841168 +23402539 116 17418087720286968181 +23557571 272 16226038955664138822 +239999 70 18342184353825903414 +33824 294 18333448738227536850 +3421961 26 18263923233585193186 +42 15 18260831483964734941 +42630746 31 18408322189807111938 +4340502 62 18335424599108629019 +474 4 18336827610384647464 +5104073 3 18340480183421500266 +5374978 207 18412826888814299929 +633830 44 18270679913142540996 +8272917 22 18411984654781368262 +9999458 23 18334577971429707156 + +> +315.52 +12.24 +2.03 +0.9 +17.54 +0.82 +-0.14 +-1.83 +3.57 +-2.51 +0.47 +0.15 +0.19 +-0.37 + +> +640.835 + +> +183.3 + +> +2 +5 +10 + +$$$$ +4100 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + -2.7934 0.6293 -0.1077 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2471 0.9296 -0.0311 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6352 1.9394 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6322 -0.3921 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3301 1.3624 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2728 -1.6285 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0670 -1.3405 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2028 0.8052 1.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4442 -0.5434 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2012 -0.0519 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1590 -0.5752 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6467 -3.0240 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0531 0.6935 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3789 1.1962 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8708 -3.3130 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5330 -3.2127 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1580 -3.6677 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9000 1.5240 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3305 -0.0578 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7935 0.6828 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1603 2.2662 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4414 1.0293 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 22 1 0 0 0 0 +M END +> +4100 + +> +0.6 + +> +1 +6 +3 +4 +5 +2 + +> +16 +1 1.41 +10 0.61 +11 0.64 +12 0.37 +13 0.72 +14 0.06 +18 0.42 +19 0.42 +2 -0.28 +3 -0.65 +4 -0.65 +5 -0.57 +6 -0.38 +7 -0.49 +8 -0.98 +9 -0.66 + +> +2 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 acceptor +1 8 donor +1 9 donor +5 2 6 7 10 11 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000100400000001 + +> +28.1822 + +> +35.542 + +> +10980938 120 18409446947094118850 +11132069 177 18334851740407010805 +11543360 7 15697709415098034036 +12932764 1 18267311932595094535 +13380535 21 18339936955852620750 +13380535 76 18335415781240213067 +13705890 14 14979958081767855276 +14325111 11 18410570669479013645 +14648413 74 17830452782867288085 +15309172 13 18408891758283835993 +15775835 57 18343023272481205101 +16945 1 18187369843410669565 +1741750 31 18268715081436543896 +18186145 218 18131073722972067448 +19107657 9 18340217335723434216 +201361 129 18129112116876207297 +20510252 161 18126566962090401426 +20645476 183 18114751550499356230 +20645477 56 18266745856217003788 +20671657 1 18271525291144091870 +21028194 46 18410009922970311738 +21499 59 18408881854031261831 +21524375 3 18411978078923103094 +23557571 272 17695909217437244604 +25 1 18202010906202887984 +2748010 2 18410304626531170918 +305870 269 18335693906342633106 +3071541 236 18190450761060303834 +458136 41 18266200373273018202 +633830 44 17989496211790845388 +7364860 26 18125435315675818854 +81228 2 17907015436711217242 +81539 233 18259979345231329815 + +> +258.28 +6.07 +2.27 +0.98 +0.43 +1.81 +0.13 +-3.41 +-0.05 +-0.41 +-0.13 +0 +-0.4 +-0.13 + +> +501.221 + +> +158.3 + +> +2 +5 +10 + +$$$$ +4098 + -OEChem-09031415243D + + 37 38 0 1 0 0 0 0 0999 V2000 + -3.4760 -0.6067 1.1398 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2425 -0.5294 0.3880 N 0 0 3 0 0 0 0 0 0 0 0 0 + 3.8543 -1.3467 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6304 1.5867 1.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4115 -1.2398 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6611 -0.6213 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8000 -1.2784 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0869 0.8457 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1112 -1.2441 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0515 -0.7786 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9683 -1.3161 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6835 1.3892 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3621 -1.6735 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7290 -1.4754 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5382 2.7516 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4479 -0.9030 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7502 2.9074 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1908 3.5324 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3653 -2.2970 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4085 -1.2475 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7664 0.4426 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5779 -0.6856 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8972 -0.8864 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5144 -2.3313 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9398 -1.3579 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9787 -0.8218 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2151 0.2646 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9434 -1.7092 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8750 -0.3031 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2370 -1.9714 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2382 0.8058 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6198 -2.1094 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1630 -1.7395 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9875 3.2039 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4974 -0.6446 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3290 3.4713 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3184 4.5960 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 13 2 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 +M END +> +4098 + +> +0.8 + +> +13 +77 +52 +126 +155 +44 +76 +135 +119 +139 +101 +81 +161 +125 +8 +145 +111 +157 +149 +150 +85 +94 +159 +137 +147 +169 +61 +73 +75 +16 +45 +164 +168 +96 +98 +132 +60 +136 +160 +127 +142 +29 +120 +128 +99 +100 +122 +114 +66 +162 +39 +107 +87 +68 +15 +93 +47 +143 +42 +129 +21 +113 +54 +78 +83 +57 +50 +131 +165 +124 +167 +130 +141 +134 +82 +116 +63 +71 +67 +43 +110 +65 +140 +166 +95 +92 +115 +22 +109 +49 +80 +97 +72 +27 +30 +10 +144 +106 +103 +108 +112 +64 +41 +32 +19 +146 +153 +79 +121 +48 +148 +28 +152 +33 +55 +163 +40 +59 +156 +105 +24 +58 +158 +5 +91 +89 +25 +74 +56 +38 +86 +118 +11 +102 +117 +151 +123 +154 +62 +138 +12 +84 +36 +2 +18 +31 +9 +133 +14 +7 +70 +90 +46 +3 +23 +69 +20 +104 +53 +17 +51 +88 +6 +37 +4 +34 +1 +26 +35 + +> +25 +1 -0.08 +10 0.27 +11 0.27 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.11 +17 0.16 +18 -0.15 +2 -0.84 +3 -0.81 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.62 +5 0.37 +6 0.27 +7 0.55 +8 0.41 +9 -0.14 + +> +6 + +> +5 +1 2 cation +1 3 cation +1 4 acceptor +5 1 9 13 14 16 rings +6 4 8 12 15 17 18 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000010020000000D + +> +52.9663 + +> +25.371 + +> +104564 63 18265612091850158091 +10989021 7 18336273409321578696 +11265709 11 18409733967089970924 +12553582 1 18337406988429785290 +12788726 201 18261668165253585338 +13004483 165 18338503154204093826 +13009979 54 17916880126566224603 +13132413 78 18410294700972331157 +13134695 92 18269267027399137117 +13149001 5 17970067953118701307 +13294875 104 17695910316390223017 +13681431 1 18265335186507816228 +14170010 4 18267011942204287827 +14181834 199 18192991753848479708 +14251757 17 17023170669776390068 +14508225 48 18408318861534486004 +15309172 13 10159701287119861451 +15490181 7 17397551900669325426 +15848700 24 18410846685689623030 +15849732 13 18130794434771838579 +17357779 13 18341315734838265989 +17980427 23 16916788522032778833 +1813 80 18340779190402049710 +18410436 195 18410570729619150772 +18769570 83 18114733825042692501 +18785283 64 17608101084618441061 +20600515 1 18410578426522461306 +20671657 1 18123188171933366295 +20671657 53 18334857242202023247 +21029758 11 18335978744067545043 +21041028 32 18336278898495576529 +21339142 126 18341048506400347602 +21524375 3 17325776876998725096 +22112679 90 18196400098013335016 +22224240 67 9295283967747163079 +22620623 9 18127985104688899038 +23175994 123 18260271858442822155 +23402539 116 18410006607319350034 +23419403 2 18056731373678467952 +23557571 272 18412544272098767142 +23558518 356 17754460053952130402 +312423 11 18055359295659092391 +314173 85 18412830179065171202 +532947 4 17908145726544303484 +621550 34 18060127748728805226 +68521 5 18336826394592034244 +6992083 37 18130796667854321059 +7164475 11 18190735328730075946 +7364860 26 18123466348063970209 +7471813 234 18200866400698276829 +7495541 125 17749962188237916731 +81228 2 18264217919627540130 + +> +359.34 +7.59 +3.37 +1.3 +3.64 +4.4 +-0.16 +-7.04 +-0.41 +0.1 +-0.5 +-0.2 +-0.05 +-0.54 + +> +730.739 + +> +211.3 + +> +2 +5 +10 + +$$$$ +4097 + -OEChem-09031415243D + + 51 53 0 0 0 0 0 0 0999 V2000 + -1.1388 -0.1020 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8959 0.0581 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1073 -0.0071 1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7896 -0.1421 0.2722 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.5404 -0.1719 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8578 1.1310 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0233 -0.1716 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8622 -1.3528 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3461 -0.1103 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7881 2.3421 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0213 -1.4565 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1923 -0.0464 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0156 -0.0481 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9774 1.2301 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0415 -1.2686 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2624 1.2109 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3232 -1.1487 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4255 2.4584 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5538 -2.5462 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9782 2.3991 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0992 -2.2852 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1432 3.6436 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3315 -3.6801 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4180 3.6139 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6027 -3.5495 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4782 -1.1188 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5351 0.6188 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8192 1.1108 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0763 1.1209 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9190 -0.0874 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9760 0.6660 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8947 -1.4657 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5221 -2.2492 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2221 -1.1697 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3269 0.8054 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3040 -0.9781 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8342 3.2370 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8512 2.4303 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6303 2.4387 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9302 -1.4805 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1904 -1.5291 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0544 -2.3601 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8481 -0.0884 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4297 2.4985 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5619 -2.6648 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9750 2.3838 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0934 -2.1914 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7063 4.5895 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9441 -4.6647 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9758 4.5365 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2074 -4.4322 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 43 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 20 2 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 48 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 +M CHG 1 4 1 +M END +> +4097 + +> +0.8 + +> +1 +131 +157 +114 +130 +152 +117 +128 +108 +101 +127 +29 +125 +39 +58 +115 +17 +45 +172 +81 +139 +180 +57 +96 +89 +169 +44 +54 +65 +20 +126 +97 +129 +49 +56 +87 +113 +161 +105 +77 +124 +175 +53 +75 +64 +122 +93 +138 +27 +171 +68 +146 +155 +28 +112 +10 +59 +123 +86 +11 +70 +21 +100 +67 +99 +156 +63 +12 +116 +73 +60 +95 +174 +110 +32 +80 +159 +133 +179 +148 +142 +140 +143 +178 +170 +6 +18 +25 +7 +135 +109 +31 +162 +158 +104 +37 +79 +168 +24 +42 +61 +14 +55 +52 +165 +147 +167 +47 +160 +111 +71 +176 +85 +76 +66 +40 +153 +33 +72 +83 +98 +94 +36 +38 +41 +51 +166 +22 +78 +62 +119 +84 +163 +15 +82 +102 +164 +118 +141 +2 +149 +173 +90 +46 +30 +48 +13 +8 +88 +120 +151 +177 +92 +134 +132 +35 +4 +74 +144 +16 +150 +103 +106 +121 +5 +137 +107 +91 +43 +69 +19 +23 +145 +154 +9 +136 +3 +50 +34 +26 + +> +31 +1 -0.43 +12 0.35 +13 0.66 +14 -0.14 +15 -0.14 +16 0.08 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.17 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.57 +4 -1.01 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.5 +50 0.15 +51 0.15 +6 0.5 +7 0.5 +8 0.5 +9 0.28 + +> +7.4 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 cation +6 14 16 18 20 22 24 rings +6 15 17 19 21 23 25 rings +6 2 12 14 15 16 17 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000100100000001 + +> +83.3055 + +> +30.502 + +> +10411042 1 18122060906417496678 +10595046 47 18343017831205891213 +10693767 8 18130235874312320758 +10912923 1 17989210356733112779 +11405975 8 18339932502656967113 +12107183 9 17981894047369136217 +12616971 3 18342748382174480929 +12730499 353 18264218065482354715 +12788726 201 17324090239089310474 +13140716 1 18193546986626553666 +13533116 47 18342172293879378831 +13785724 45 17911248217107348814 +13911852 28 18120650228181931266 +13955234 65 18410577313920086482 +14790565 3 18119820355044298668 +15042514 8 17472982801034796906 +15250474 111 18201710787180074919 +15420108 30 18268976756956807530 +15927050 60 18124598832931345902 +17492 89 18410860936765683635 +17818456 19 17629772175545133201 +17844677 252 18411989031511330881 +18785283 64 18335421296394562798 +19377110 9 18059303157968079099 +20157964 124 18409726305300779805 +20645477 70 18335415768323500194 +21033648 144 17897715694391170741 +21033648 29 17022893554761339653 +21049683 271 18261687995544638158 +21065198 57 18409172086931546563 +21197605 99 17974578188592194851 +21709351 56 18340484470194396279 +23559900 14 18408605859459396059 +3421961 26 18337391543864181690 +4015057 19 18408601466335365931 +474 4 18338236088758161264 +5104073 3 18410582764766309449 +513532 50 18131360704655787604 +6025842 7 18411135874269309510 +6443956 14 18264212413669383478 +67856867 119 18342736317184188673 +8272917 22 18411985775609518492 +9709674 26 18335709329923822443 +9841814 1 18040992895887751402 +9981440 41 18121782999872593176 + +> +491.9 +12.85 +4.48 +1.05 +23.04 +0.43 +-0.07 +-1.09 +-0.05 +-7.23 +0.65 +1 +-0.11 +-0.85 + +> +1046.152 + +> +275.9 + +> +2 +5 +10 + +$$$$ +4091 + -OEChem-09031415243D + + 20 19 0 0 0 0 0 0 0999 V2000 + -1.5155 -0.3600 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7170 0.2154 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6602 1.8744 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9005 -0.4475 -0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5201 -0.0296 1.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2978 -1.7839 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7800 0.0051 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5260 0.5926 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6419 -0.0664 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6868 -1.9541 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2427 -2.3145 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7919 -2.2289 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4061 -0.8696 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3495 0.6744 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5980 0.5078 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5953 2.0901 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6259 -0.6688 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1387 -0.5194 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6520 0.2314 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3007 -0.2678 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 8 2 0 0 0 0 + 3 16 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 +M END +> +4091 + +> +0.4 + +> +2 +7 +1 +8 +5 +3 +6 +4 + +> +14 +1 -0.79 +16 0.4 +17 0.4 +18 0.4 +19 0.4 +2 -0.66 +20 0.4 +3 -0.85 +4 -0.85 +5 -0.85 +6 0.37 +7 0.37 +8 0.71 +9 0.55 + +> +2 + +> +5 +1 3 donor +1 4 donor +1 5 donor +4 1 2 3 8 cation +4 2 4 5 9 cation + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000FFB00000002 + +> +28.5816 + +> +25.471 + +> +12897270 3 12612752440751402267 +15310529 11 16009022882628712775 +16714656 1 18409735040652414463 +18185500 45 18115019822229640547 +20653091 64 17901385920091554195 +21040471 1 17905034868239883692 +23552333 60 17240477005291678128 +29004967 10 15936407861870315125 +5084963 1 17989202616447671189 + +> +160.31 +3.51 +1.4 +0.91 +0.54 +0.02 +0.25 +-0.67 +0.48 +-0.66 +-0.21 +0.26 +0 +-0.04 + +> +300.756 + +> +97.4 + +> +2 +5 +10 + +$$$$ +4086 + -OEChem-09031415243D + + 32 32 0 1 0 0 0 0 0999 V2000 + -0.8128 0.5571 -2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7324 -2.7018 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9845 1.8129 0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9736 0.6119 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5812 0.8497 -0.6387 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6358 0.1605 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9775 -0.0481 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8167 0.3906 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9064 -1.5613 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3623 0.4828 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7579 1.3279 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1242 -0.9570 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4130 -1.3804 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0467 0.9047 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3743 -0.4495 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6596 1.9380 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4241 0.3570 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5558 -0.9155 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7972 0.1889 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0381 1.6227 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7901 -2.0389 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8813 -1.8431 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0421 -2.0051 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4195 1.5668 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1293 0.0221 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6163 0.2710 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5090 2.3840 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3873 -1.6867 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7270 0.8196 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3768 -0.7863 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9494 -3.2019 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8173 1.3463 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 29 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 30 1 0 0 0 0 +M END +> +4086 + +> +0.6 + +> +1 +22 +24 +23 +12 +7 +18 +25 +17 +27 +8 +26 +9 +16 +21 +3 +5 +10 +4 +6 +11 +20 +15 +14 +19 +13 +2 + +> +20 +1 -0.68 +11 -0.15 +12 -0.15 +13 0.08 +14 0.08 +15 -0.15 +2 -0.53 +20 0.36 +27 0.15 +28 0.15 +29 0.4 +3 -0.53 +30 0.15 +31 0.45 +32 0.45 +4 -0.9 +5 0.42 +6 0.27 +7 0.27 +8 -0.14 + +> +4 + +> +8 +1 1 acceptor +1 1 donor +1 2 donor +1 3 donor +1 4 cation +1 4 donor +3 7 9 10 hydrophobe +6 8 11 12 13 14 15 rings + +> +15 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +00000FF600000001 + +> +25.7553 + +> +40.599 + +> +10498660 4 13110695891432594187 +11543360 7 7997675477372712545 +12251169 10 18343301461602082687 +12507560 40 18410009893217192941 +13296908 3 18040433257216789415 +13533116 47 18343023247096517019 +13583140 156 18059008510120852129 +13675066 3 18113627785444343841 +14115302 16 13695591065534926689 +14252887 29 18186526496628215897 +14289901 80 18343582958254031721 +15219456 202 18262227841993546956 +15375358 24 18186519929913292667 +15501101 241 18334016094363664732 +16945 1 18269535188478052268 +1813 80 16877668954809781421 +19141452 34 18260551126328458603 +20279233 1 18259989279838520219 +20645477 70 18342173324260209991 +20871998 22 18040436555509203125 +21065199 12 18410859854444221313 +21501925 9 17967814985268563805 +21673915 165 18267020733797257515 +22485316 2 18410012143895717267 +22854114 59 18412263968983555081 +23048698 100 17918278640536301929 +23402539 116 17095793408416937853 +23557571 272 17458623371948664740 +23559900 14 18410013221415569913 +26918003 58 18411135827425368569 +31174 14 18410288073863894444 +33824 294 18408322185448971226 +4047638 21 11383827160430222868 +42 15 18335707126573580689 +449060 50 18410574019711961397 +5104073 3 18410862044967389155 +581208 293 18261114101165265482 +81228 2 17096371627074497205 +8272917 22 18059300868106873359 +9709674 26 18262245511969323587 + +> +286.1 +9.09 +1.83 +0.97 +9.46 +0.97 +-0.37 +0.01 +2.88 +-1.72 +0.11 +0.15 +-0.2 +0.69 + +> +580.379 + +> +167.8 + +> +2 +5 +10 + +$$$$ +4078 + -OEChem-09031415243D + + 52 55 0 1 0 0 0 0 0999 V2000 + -3.7885 1.5288 0.3425 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5744 -4.4356 0.1586 S 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1906 -4.4215 0.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7966 -0.6396 -0.8963 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7851 0.7363 0.4676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9264 -0.2192 0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4853 1.0568 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4842 0.0650 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9268 0.8759 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1786 -0.8714 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7845 0.3789 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5693 0.4316 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3034 -1.8455 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7018 -0.3412 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0528 2.0713 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0889 -0.1088 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3754 2.5426 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2732 -1.6857 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0189 2.9755 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9932 -1.1808 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1760 -2.7472 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6354 3.8652 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5377 -2.4946 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2831 4.2875 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5926 4.7337 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3875 -4.5580 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9050 -1.0199 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9159 1.3352 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4314 1.9014 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4937 0.8389 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0757 -0.8100 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9640 0.1542 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3228 1.8233 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8089 -1.1511 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2155 -1.7026 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8772 1.1681 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7964 0.1596 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5567 -0.3740 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9336 1.2901 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1234 -2.6663 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0241 -2.1942 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3848 -1.6464 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2213 -1.9389 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0302 2.7112 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0654 -1.0025 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6563 4.2334 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2564 -3.3053 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5383 4.9580 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8033 5.7528 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3653 -4.4594 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9681 -5.5386 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7115 -3.7791 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 22 2 0 0 0 0 + 18 21 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +4078 + +> +0.8 + +> +1 +111 +77 +76 +58 +112 +40 +12 +119 +87 +122 +65 +118 +33 +91 +103 +37 +68 +104 +74 +32 +101 +125 +36 +66 +92 +34 +83 +102 +116 +35 +4 +110 +100 +99 +128 +117 +60 +11 +81 +80 +31 +26 +75 +123 +64 +7 +19 +52 +107 +97 +82 +113 +94 +67 +98 +86 +28 +39 +69 +45 +24 +49 +108 +89 +10 +44 +9 +90 +3 +73 +43 +50 +53 +79 +6 +95 +17 +41 +5 +25 +38 +13 +114 +21 +42 +51 +106 +15 +63 +8 +71 +109 +22 +48 +61 +78 +30 +93 +70 +88 +62 +2 +59 +72 +46 +16 +20 +47 +18 +120 +105 +85 +14 +84 +56 +115 +27 +29 +126 +54 +57 +96 +121 +124 +55 +23 +127 + +> +29 +1 -0.2 +10 0.27 +12 0.37 +13 0.27 +14 0.1 +15 0.1 +16 0.1 +17 0.1 +18 -0.15 +19 -0.15 +2 0.24 +20 -0.15 +21 0.06 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.19 +3 -0.5 +4 -0.81 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.57 +6 0.27 + +> +5.6 + +> +7 +1 3 acceptor +1 4 cation +1 5 cation +6 1 5 14 15 16 17 rings +6 14 16 18 20 21 23 rings +6 15 17 19 22 24 25 rings +6 4 6 7 9 10 11 rings + +> +26 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FEE00000001 + +> +76.1827 + +> +35.553 + +> +10290309 65 18122064200219400504 +10319926 262 18267003000615056906 +10411042 1 18264490774789776827 +1100329 8 18120372318507630843 +11014199 57 18050850223351628931 +11056379 131 18409737244582768500 +11069576 57 16758018204999663103 +11833330 49 18335136531061797673 +12173636 292 18192428576114416996 +12553582 1 18194137427732271727 +12788726 201 18260266369558657040 +13140716 1 17979358891187963843 +138480 1 16392114388838946321 +14251757 5 18264225710751014750 +14508225 48 18267292304816273517 +14725015 67 18267875994582217982 +14790565 3 17907583523693886305 +14844126 61 18334849541520750098 +14910302 57 18341052909263669236 +15042514 8 18408047325122589241 +15230672 131 17975419010941609246 +15927050 60 17980758243494873861 +15961568 22 18191302891837562980 +20600515 1 18270697479125894165 +20693207 138 17987537922100561646 +20775438 99 17046221008225953039 +21033648 29 18197208162241528184 +21796203 349 17540291990451382370 +23366157 5 17323230888957452681 +23557571 272 18413390921611299608 +23559900 14 17764299944401998787 +283562 15 18340765928176276185 +3298306 158 17691972561618982286 +3882209 13 17477734228496524254 +4280585 95 18193825175198986786 +4409770 3 18261940882728753693 +5265222 85 17976849522470543390 +532947 4 16969982567623890718 +7399639 24 18127958905932245216 +9709674 26 18272093794658921598 +9981440 41 18046908182298134865 + +> +526.94 +9.03 +6.92 +1.08 +14.68 +0.57 +0.2 +1.13 +-0.83 +-7.49 +2.21 +0.65 +0.44 +1.06 + +> +1094.26 + +> +301.5 + +> +2 +5 +10 + +$$$$ +4075 + -OEChem-09031415243D + + 18 18 0 0 0 0 0 0 0999 V2000 + 1.3114 -2.0941 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9128 1.9352 -0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8286 0.1158 0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9941 1.4185 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4866 0.1530 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8993 0.5319 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5965 1.0297 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2667 -1.2214 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1192 -0.8423 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0362 -1.7190 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8391 0.6926 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4444 2.1035 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1297 -1.2424 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2223 -2.7873 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9389 1.0585 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8356 2.4153 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9647 -3.0008 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8268 2.2909 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 14 1 0 0 0 0 +M END +> +4075 + +> +0.4 + +> +1 +3 +2 + +> +18 +1 -0.53 +10 -0.15 +11 0.63 +12 0.15 +13 0.15 +14 0.15 +15 0.4 +16 0.4 +17 0.45 +18 0.5 +2 -0.65 +3 -0.57 +4 -0.9 +5 0.09 +6 0.1 +7 -0.15 +8 0.08 +9 -0.15 + +> +1 + +> +7 +1 1 donor +1 2 acceptor +1 3 acceptor +1 4 cation +1 4 donor +3 2 3 11 anion +6 5 6 7 8 9 10 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +00000FEB00000001 + +> +40.8207 + +> +35.578 + +> +12423570 1 8118004809971869083 +13380535 76 18410849945749109699 +14325111 11 18411136973928649536 +16945 1 18339364174898153647 +18185500 45 17184750740939433094 +193761 8 18411421700306600439 +21040471 1 18412826901704112641 +23235685 24 18411693262234788009 +23463225 33 18334850577030068858 +23552423 10 18408324397330657238 +23559900 14 18201730561657554172 +241688 4 17402335871345355914 +2748010 2 18339365154203548711 +369184 2 17917146237943445472 +5084963 1 18130231582864043874 + +> +203.79 +3.56 +2.03 +0.62 +0.07 +0.42 +0 +-1.3 +-0.22 +0.01 +0.17 +0.06 +-0.03 +-0.18 + +> +432.527 + +> +113.7 + +> +2 +5 +10 + +$$$$ +4065 + -OEChem-09031415243D + + 38 38 0 0 0 0 0 0 0999 V2000 + 0.4253 0.2470 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4586 2.3042 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2674 0.5786 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9968 -0.1578 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8527 0.8722 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9421 -1.0503 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9436 -1.0345 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3897 -0.3429 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7079 0.4267 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9006 -0.5159 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4992 1.0836 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7670 0.3109 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9652 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7077 -1.0676 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1563 0.2693 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8986 -1.7936 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1230 -1.1251 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9307 1.5132 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9278 1.5126 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3177 1.1662 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9317 -1.4550 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1800 -0.4904 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5983 -1.9253 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1873 -0.4595 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6023 -1.9082 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9340 -1.4377 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4045 -1.0126 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4102 -0.9495 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7637 1.1104 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7689 1.0390 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8973 -1.1931 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8936 -1.1195 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8345 0.0546 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0093 2.0802 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7781 -1.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1097 0.7895 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8735 -2.8795 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0503 -1.6905 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 38 1 0 0 0 0 +M END +> +4065 + +> +0.8 + +> +4 +68 +48 +53 +41 +11 +61 +64 +33 +58 +50 +42 +9 +56 +27 +45 +60 +69 +39 +57 +15 +63 +47 +51 +46 +18 +59 +30 +14 +65 +62 +13 +40 +67 +8 +29 +16 +49 +32 +52 +35 +12 +25 +6 +36 +21 +3 +55 +66 +44 +17 +20 +2 +26 +5 +24 +1 +38 +22 +54 +43 +31 +37 +34 +70 +23 +10 +19 +28 +7 + +> +19 +1 -0.43 +11 0.63 +12 0.09 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +2 -0.57 +20 0.36 +3 -0.9 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 0.27 +5 0.28 +8 0.27 + +> +7 + +> +6 +1 10 hydrophobe +1 2 acceptor +1 3 cation +1 3 donor +3 4 6 7 hydrophobe +6 12 13 14 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FE100000004 + +> +34.9992 + +> +30.446 + +> +12107183 9 17551522037208316155 +12236239 1 17989488524173477251 +12592029 89 18130793330638553367 +12815109 37 18342174466510143538 +12916748 109 14995998835425277228 +13533116 47 14333140628079654420 +14115302 16 17604160293099613110 +14251764 18 18273218608344836921 +14252887 29 18060146405939989182 +14386348 63 18113622287390456202 +14573314 32 17749384828768781655 +15242433 33 18413670227428689054 +17834072 33 18342737437832912879 +17834072 8 18186798080880682663 +17834076 25 15985105210663873839 +19141452 34 18411698820276007559 +200 152 18202562873634919657 +20279233 1 18187090554894235042 +20645477 70 18411982417114320390 +21267235 1 18341336600464766006 +21279426 13 18117272550156993845 +21285901 2 17895194346603389774 +221357 26 18334008380982469053 +2215653 11 18333448742501333487 +22224240 67 17346588682756827278 +22854114 59 10519984868089840146 +23402539 116 17561078103899410621 +23536379 177 18343584028017308401 +23557571 272 16805318869193446700 +23559900 14 18336543936110368433 +26918003 58 18333169475127120802 +2871803 45 18187647964608895770 +300161 21 17917704729984570508 +3004659 81 18113338583689650634 +33824 294 18408602535819509426 +3545911 37 18410856576819665252 +4214541 1 18410855417321361861 +42788 4 18410292510691776621 +465052 167 18342744022049738255 +59755656 215 17822004282076125879 + +> +333.13 +14.34 +1.56 +0.79 +13.52 +0.18 +-0.01 +-2.65 +0.02 +-1.51 +0 +0.37 +-0.21 +0.01 + +> +670.573 + +> +196.7 + +> +2 +5 +10 + +$$$$ +4060 + -OEChem-09031415243D + + 30 31 0 1 0 0 0 0 0999 V2000 + 0.9049 0.1455 -2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0337 -0.8952 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0466 0.2277 1.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2759 -0.5168 -0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2861 0.6562 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3596 2.1846 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1687 0.0727 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1068 0.0422 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2243 -0.4479 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3326 2.8626 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3667 -1.1045 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1253 0.6251 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3368 -1.1637 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6430 -1.6672 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4017 0.0624 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6606 -1.0836 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0707 2.5450 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4078 2.5144 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7602 0.3996 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3958 2.6151 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1353 2.6080 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2605 3.9499 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6003 -1.5990 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9550 1.5061 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4974 -0.6400 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0235 -2.1897 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2575 -1.1839 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8442 -2.5619 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1931 0.5139 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6539 -1.5228 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 9 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 +M END +> +4060 + +> +0.6 + +> +1 +3 +5 +6 +2 +4 + +> +20 +1 -0.57 +11 -0.15 +12 -0.15 +13 0.3 +14 -0.15 +15 -0.15 +16 -0.15 +19 0.37 +2 -0.57 +23 0.15 +24 0.15 +28 0.15 +29 0.15 +3 -0.73 +30 0.15 +4 -0.42 +5 0.5 +7 0.57 +8 -0.14 +9 0.69 + +> +2.6 + +> +6 +1 1 acceptor +1 10 hydrophobe +1 2 acceptor +1 3 donor +5 3 4 5 7 9 rings +6 8 11 12 14 15 16 rings + +> +16 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000FDC00000001 + +> +36.3611 + +> +30.446 + +> +10130415 120 18335421270587816353 +10465860 250 18335966619506737608 +10465860 71 18040445373166914582 +11471102 22 17561073722320248432 +11578080 2 17315321857180382676 +12251169 10 13901917673777258023 +12326174 3 17913501404200433209 +12725867 57 18202290229142728368 +13296908 3 18273214187990208503 +14115302 16 17967530168949643775 +14128692 85 17748826323499947218 +16945 1 17968651623217207813 +20233049 118 18041823022898277565 +20361792 2 18131361816508867909 +20645476 183 17167870785211901059 +20645477 70 18123185968810868063 +20711985 344 18126576621408572424 +21524375 3 17045980283229169337 +232386 152 18187070780506270554 +23419403 2 17829002733184017748 +23559900 14 18337387137612825398 +25 1 13695589940305976222 +2748010 2 17826226578346051643 +3082319 5 16588026813827627879 +31174 14 18051983811903701947 +3286 77 18263633117397604727 +528886 8 16008750229425007830 +68419 9 17900289444953305220 +7364860 26 18125724740552462001 +74978 22 18337959008055039107 +77492 1 17531531966606372416 +81228 2 18127132974371673369 + +> +307.57 +5.21 +2.02 +1.53 +1.22 +1.73 +0.23 +-3.21 +0.28 +0.19 +-0.61 +-0.92 +-0.18 +0.43 + +> +656.396 + +> +172.9 + +> +2 +5 +10 + +$$$$ +4059 + -OEChem-09031415243D + + 27 27 0 1 0 0 0 0 0999 V2000 + -0.4414 -0.0462 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5118 0.3971 -1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6202 0.3924 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6193 -0.6421 -0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2184 -1.1295 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9127 -0.1205 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3327 -0.0706 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6710 1.0375 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5192 -1.3720 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0493 0.9431 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0317 2.3859 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8975 -1.4663 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6625 -0.3089 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2118 -1.4473 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7784 -1.5293 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2757 -1.9212 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7994 0.7839 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4627 -0.8302 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9690 -2.2979 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6599 1.8350 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7649 3.1915 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2996 2.4893 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5281 2.5321 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3766 -2.4405 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7359 -0.3825 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9583 1.1028 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4899 1.0617 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 +M END +> +4059 + +> +0.6 + +> +5 +87 +11 +84 +1 +85 +91 +76 +51 +31 +82 +38 +93 +40 +34 +95 +54 +53 +89 +45 +86 +15 +79 +69 +71 +94 +27 +83 +16 +97 +78 +57 +12 +65 +44 +47 +67 +13 +92 +61 +30 +29 +18 +2 +66 +10 +81 +98 +77 +52 +6 +43 +96 +25 +28 +88 +55 +22 +3 +90 +26 +68 +59 +19 +64 +60 +49 +4 +14 +42 +70 +62 +23 +80 +73 +74 +36 +50 +24 +72 +33 +48 +8 +32 +63 +20 +7 +56 +46 +21 +39 +37 +75 +9 +41 +58 +35 +17 + +> +19 +1 -0.36 +10 -0.15 +11 0.14 +12 -0.15 +13 -0.15 +19 0.15 +2 -0.68 +20 0.15 +24 0.15 +25 0.15 +26 0.4 +27 0.4 +3 -0.68 +4 0.28 +5 0.28 +6 0.08 +7 0.28 +8 -0.14 +9 -0.15 + +> +4 + +> +6 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +6 6 8 9 10 12 13 rings + +> +13 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FDB00000005 + +> +38.299 + +> +30.459 + +> +10130415 120 18408599249747190650 +10980938 120 18410007762812868894 +11031198 65 18260274083114302430 +11471102 20 18410009944281617903 +12932764 1 17749659762136104555 +14144814 61 18342458144668057099 +15442244 35 18269841904270829328 +15775835 57 18410578430511265439 +16945 1 18411414033947725938 +17844478 74 17821730524649068757 +18186145 218 18409727365561895086 +20339313 130 18341619195958319042 +20606313 2 18410856572841241554 +20645477 70 18411699846441161199 +20871998 22 18127415553724600094 +23402655 69 18413387622754299189 +25 1 18334858337698433898 +74978 22 18200591518127197623 +84936 182 17700412760877295224 +9939556 21 18129941307562725295 + +> +249.93 +6.94 +1.72 +0.81 +5.44 +0.67 +0.13 +-0.19 +-0.14 +-1.22 +-0.04 +0.5 +0.04 +-0.04 + +> +506.621 + +> +146.8 + +> +2 +5 +10 + +$$$$ +4057 + -OEChem-09031415243D + + 51 53 0 1 0 0 0 0 0999 V2000 + -1.1121 -0.9152 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9621 -0.3380 2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3758 -2.1286 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1330 -0.2003 0.3719 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.4462 -1.4405 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2805 -0.3252 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1507 -1.8184 0.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.9488 -0.6201 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3060 -1.8810 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5435 -0.1113 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4084 1.0915 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1266 -1.1842 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1567 -0.1676 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8533 1.2765 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5912 -0.5493 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3406 1.5136 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9654 -0.4936 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1045 2.2819 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4518 -0.9330 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0639 2.8296 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2729 -0.8413 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8277 3.5979 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7595 -1.2805 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3073 3.8717 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1700 -1.2347 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1637 -2.2652 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2732 -1.2301 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7136 0.6106 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9902 -1.1395 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8565 -2.8101 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2694 0.2312 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1218 -0.7546 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9689 -2.7263 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3997 -2.0701 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0924 -1.0218 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4463 -0.0188 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0450 0.7663 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4214 1.1104 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9986 1.9373 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3214 1.1322 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1217 0.0836 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1431 0.7197 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -0.2145 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5219 2.0917 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1719 -0.9794 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3419 3.0426 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5914 -0.8109 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0202 4.4099 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4586 -1.5867 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0923 4.8964 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1877 -1.5065 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 41 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 44 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 45 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 46 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 47 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 48 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 +M CHG 1 4 1 +M END +> +4057 + +> +0.8 + +> +23 +136 +120 +150 +125 +57 +128 +16 +157 +45 +48 +15 +77 +113 +123 +26 +130 +135 +147 +114 +140 +143 +85 +6 +76 +59 +107 +4 +90 +117 +8 +88 +58 +106 +96 +154 +134 +43 +89 +98 +60 +149 +40 +119 +12 +148 +86 +30 +126 +68 +99 +87 +65 +72 +33 +100 +54 +142 +109 +44 +118 +37 +24 +9 +122 +7 +29 +152 +19 +35 +51 +146 +49 +153 +5 +46 +78 +10 +63 +66 +83 +70 +97 +137 +116 +25 +2 +56 +91 +121 +11 +75 +112 +61 +108 +129 +36 +104 +141 +31 +124 +103 +50 +80 +3 +101 +105 +138 +84 +82 +32 +64 +55 +73 +95 +38 +18 +145 +133 +115 +155 +28 +27 +144 +41 +14 +93 +39 +20 +81 +79 +69 +131 +62 +92 +21 +127 +102 +74 +1 +67 +139 +53 +17 +156 +94 +13 +42 +47 +71 +132 +151 +52 +22 +110 +34 +111 + +> +34 +1 -0.43 +10 0.5 +11 0.5 +12 0.66 +13 0.63 +14 -0.14 +15 -0.14 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.57 +4 -1.01 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.5 +50 0.15 +51 0.15 +6 0.5 +7 0.28 + +> +6.2 + +> +7 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +6 14 16 18 20 22 24 rings +6 15 17 19 21 23 25 rings +6 4 5 6 7 8 9 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FD900000017 + +> +80.5646 + +> +35.522 + +> +10366900 7 17022899090905651307 +104564 63 18264203608543503525 +10764073 3 15120727305599824620 +11421498 54 17676487181491977361 +12156800 1 17765472801097034181 +12166972 35 18272088336050491563 +12293681 4 18114761360009345459 +12422481 6 17909275684604092339 +12553582 1 18408877412950707427 +12633257 1 18262256477363403563 +12760667 363 18266169548852423770 +12788726 201 18189613852744744746 +13009979 54 18059581342472281251 +13134695 92 18338796818276800676 +13140716 1 18339362002029895467 +13681431 1 18268148837143187580 +14181834 199 18055907942843228180 +14347329 18 16372387226824500925 +14347332 77 18194406576976211078 +14955137 171 18339939168061289811 +15238133 3 18261405394906804149 +15420108 30 17698710730310486216 +1601671 61 18340211799484014627 +16752209 62 18189045400911862682 +17357779 13 18341881970536757220 +17492 89 18054503879322334599 +17980427 23 17560510819611714185 +1813 80 18342178864641076982 +18981168 100 17898848221685270981 +20600515 1 18201718492124186482 +21033648 29 17560793291395508131 +21285901 2 18057337101653539214 +21304303 282 17396380981411405580 +21304303 64 17896053185760583508 +21330990 113 18057891251313681958 +21641784 216 18042138565692679124 +23175994 123 18335424564595838119 +23402539 116 18339923714710890890 +23419403 2 18194936695893517204 +23557571 272 18340763729289657270 +23558518 356 17979348986630011975 +23559900 14 16200147699436425650 +2818148 4 17825976954693658447 +3027735 51 18122066403648523018 +312423 11 18124880307533724343 +314173 85 18341889680483153202 +340366 18 18272088348592891839 +3493558 16 17346875680597186688 +350125 39 18121508113824184643 +352729 6 17401465075453150266 +4409770 3 17972300837874796181 +5081480 168 18335986462351026181 +550186 7 15553900862081034984 +5895379 119 17201670829232737721 +6287921 2 17610913669911603503 +70251023 43 18046628081933174051 +7164475 11 18117276952852179018 +7226269 152 18187355503090095770 +7495541 125 18041852821286568443 +81228 2 18267314136045218752 +9971528 1 18131629006398030202 +9981440 41 17331951137115634969 + +> +491.9 +9.18 +3.38 +1.59 +1.7 +4.51 +0.19 +-5.85 +-0.43 +-0.7 +0.32 +0.12 +-0.03 +-0.11 + +> +1049.776 + +> +271.4 + +> +2 +5 +10 + +$$$$ +4054 + -OEChem-09031415243D + + 34 36 0 1 0 0 0 0 0999 V2000 + 0.1919 2.8305 -0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3184 -0.6502 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2234 -0.8134 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0929 1.4598 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0002 0.0345 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0934 -1.4541 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2088 0.7989 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3011 0.6374 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2978 -0.6159 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2046 -0.7764 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0923 1.4717 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6135 -1.2997 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4258 -1.6230 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0517 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1603 -2.4917 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0953 -1.4996 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2327 0.7967 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0800 1.3820 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2395 1.1036 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3266 0.6317 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3813 -1.6334 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1624 -0.0557 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1330 -0.3312 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1567 -1.7960 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7527 2.0606 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0052 1.9473 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4920 -0.7419 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6444 -1.3321 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7065 -2.3276 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3861 -2.6544 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4543 -1.6594 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3679 -1.1821 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0372 3.2719 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5887 3.3846 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 33 1 0 0 0 0 + 1 34 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 +M END +> +4054 + +> +0.4 + +> +1 + +> +4 +1 -0.99 +33 0.36 +34 0.36 +4 0.27 + +> +1.2 + +> +6 +1 1 cation +1 1 donor +6 2 3 4 6 7 8 rings +6 2 3 5 6 9 10 rings +6 2 4 5 7 9 11 rings +6 3 4 5 8 10 11 rings + +> +13 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FD600000001 + +> +33.3167 + +> +42.892 + +> +10702982 57 16905589003412514113 +12326174 3 18045767142546898027 +12423570 1 13323722871388121576 +12725867 57 18199443593675352295 +13024252 1 16229185728173513150 +137420 1 12955252808063392475 +13898156 1 17342139005678629259 +141345 1 9278519691818623803 +144361 1 18267294520423097559 +14817 1 11223048495646644835 +16945 1 18048898555852198327 +23419403 2 17271688794503266090 +241688 4 18338798918357253939 +2748010 2 18339908355738853831 +369184 2 17243893093714889990 +5084963 1 17329711431818584409 +528886 8 18339359639412617831 +535629 181 17969798366690177886 + +> +262.55 +2.36 +2.17 +1.53 +0.04 +1.13 +-0.64 +-1.61 +0.63 +-0.04 +0.68 +0 +0.15 +0 + +> +567.277 + +> +140.8 + +> +2 +5 +10 + +$$$$ +4049 + -OEChem-09031415243D + + 30 29 0 1 0 0 0 0 0999 V2000 + -0.2142 -0.8440 1.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2603 0.6092 -1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3981 1.5473 0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3964 -1.8143 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 1.3098 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8702 0.3703 -0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1524 -0.4930 0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1779 0.2476 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4053 0.3336 -0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4240 -0.5918 0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7032 -0.4283 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7429 0.1229 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0993 -0.3693 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1837 -1.4228 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2071 1.1738 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3728 0.6001 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3834 -0.8408 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7599 -0.6497 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7022 -1.3782 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8328 0.3799 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5960 -0.5218 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0837 -0.0345 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2437 -0.2117 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8150 0.6174 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5294 1.3262 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1632 -2.3427 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1427 -1.2862 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9580 0.2509 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2062 -0.6258 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7859 1.0569 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 +M END +> +4049 + +> +0.8 + +> +18 +526 +326 +450 +247 +492 +221 +56 +4 +364 +2 +478 +93 +9 +240 +353 +510 +1 +503 +220 +162 +457 +44 +342 +266 +412 +576 +242 +58 +590 +421 +595 +32 +19 +542 +593 +334 +561 +441 +419 +574 +233 +545 +128 +525 +404 +35 +498 +10 +458 +217 +585 +303 +243 +528 +282 +405 +501 +291 +355 +270 +156 +122 +497 +171 +63 +84 +452 +276 +483 +269 +470 +518 +315 +350 +253 +11 +108 +347 +39 +540 +440 +322 +374 +416 +424 +327 +34 +455 +111 +377 +527 +514 +273 +218 +346 +16 +87 +389 +515 +316 +411 +134 +67 +5 +398 +135 +267 +387 +534 +292 +517 +356 +265 +567 +437 +13 +215 +548 +535 +556 +53 +546 +280 +317 +107 +133 +149 +6 +430 +3 +145 +125 +161 +194 +203 +113 +433 +45 +283 +89 +119 +104 +192 +46 +476 +71 +48 +465 +361 +33 +68 +138 +558 +183 +461 +164 +219 +7 +598 +284 +49 +105 +72 +474 +73 +541 +232 +102 +337 +257 +229 +207 +98 +8 +606 +17 +224 +210 +236 +241 +64 +312 +479 +248 +467 +300 +43 +169 +65 +123 +338 +330 +57 + +> +19 +1 -0.68 +10 0.28 +11 0.27 +12 0.28 +13 0.27 +2 -0.68 +22 0.4 +23 0.4 +24 0.36 +25 0.4 +26 0.4 +3 -0.68 +30 0.4 +4 -0.68 +5 -0.68 +6 -0.9 +7 0.28 +8 0.28 +9 0.28 + +> +6 + +> +12 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 cation +1 6 donor + +> +13 + +> +0 + +> +4 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FD100000012 + +> +25.0651 + +> +60.915 + +> +10130415 120 13695586641934558316 +11062470 55 18410854377801677975 +11401426 45 17822285803933200661 +124424 183 14129060305092392757 +12616999 72 15769781264322107460 +13922767 16 17385441046361507997 +14123238 8 18260546744955206711 +14252887 29 18261398827469324459 +14325111 11 18340206293283011653 +14993402 34 17095249107164056134 +15048467 5 16917071070677466993 +15310529 11 17917707963857548124 +17834076 25 18335139812711866556 +18186145 218 17967817102745404543 +18511873 20 12107786306694103176 +190213 19 18260832592435458463 +20279233 1 17967540068469680427 +20281475 54 16630237044149073415 +20645477 70 18271244915378517351 +22485316 2 18202279208784109263 +23402539 116 18261664956512010343 +23402655 69 17967524645943487271 +23557571 272 17775012253846662601 +449060 62 17988641934564322344 +57426455 114 14201398308823422489 +57812782 119 17894632552143662229 +69090 78 18408600379165606475 + +> +233.21 +8.08 +1.21 +0.94 +5.73 +0.05 +-0.01 +-0.25 +-0.14 +-0.65 +0.06 +-0.29 +0 +0.25 + +> +434.836 + +> +146 + +> +2 +5 +10 + +$$$$ +4045 + -OEChem-09031415243D + + 44 44 0 0 0 0 0 0 0999 V2000 + 1.4046 -0.4992 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0853 -1.3047 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8271 -0.0272 0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3409 0.4167 0.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6544 0.7883 0.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9796 0.7597 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3121 1.1111 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5494 -1.0309 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0152 0.4812 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1782 0.6835 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9443 -1.4085 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8023 -0.1385 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5589 0.4577 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7539 -0.3818 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3153 0.8747 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5614 -1.5192 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4915 -0.1437 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6840 0.9937 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9301 -1.4001 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3350 1.2871 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6520 0.2199 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9013 1.8300 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3398 0.9721 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1458 2.1940 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3429 -1.4649 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8605 -1.5313 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2556 1.1050 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0400 -0.5641 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8649 1.2888 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4668 -0.3566 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1822 0.8533 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1965 -0.9265 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7163 -1.1654 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9957 -2.4912 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3210 1.7338 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9516 0.8045 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4294 1.3086 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7245 1.7856 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1293 -2.5004 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0556 1.9996 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5540 -2.2896 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2053 1.9245 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9069 1.7351 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4125 1.1925 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 17 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 39 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 20 44 1 0 0 0 0 +M END +> +4045 + +> +1 + +> +1 +14 +2 +129 +96 +131 +147 +116 +46 +101 +9 +80 +117 +30 +66 +50 +43 +111 +121 +110 +85 +15 +150 +95 +24 +26 +89 +44 +47 +102 +74 +39 +125 +3 +76 +55 +139 +17 +65 +98 +93 +28 +53 +33 +68 +21 +143 +4 +130 +127 +82 +61 +73 +122 +100 +41 +105 +37 +71 +90 +128 +75 +133 +49 +77 +56 +19 +64 +40 +67 +48 +32 +145 +83 +88 +6 +81 +135 +70 +92 +123 +103 +58 +45 +31 +11 +84 +7 +42 +36 +23 +148 +10 +132 +54 +25 +134 +87 +62 +12 +78 +94 +144 +104 +149 +60 +18 +113 +107 +8 +5 +137 +108 +119 +114 +79 +112 +69 +57 +142 +72 +22 +141 +118 +16 +138 +59 +35 +86 +126 +97 +140 +99 +52 +29 +51 +20 +63 +34 +120 +109 +13 +91 +146 +27 +115 +124 +38 +106 +136 + +> +23 +1 -0.36 +12 0.57 +13 0.34 +14 0.08 +15 -0.15 +16 -0.15 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.57 +20 0.28 +3 -0.36 +35 0.37 +38 0.15 +39 0.15 +4 -0.81 +40 0.15 +41 0.15 +5 -0.73 +6 0.27 +7 0.27 +8 0.27 +9 0.3 + +> +10 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 donor +6 14 15 16 17 18 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000FCD00000001 + +> +51.6621 + +> +30.453 + +> +10 15 18335418007051260952 +10968037 39 17131830967665057997 +11089746 13 16153428363428505653 +11315181 36 17846779603681602217 +11724838 91 18272932756421944334 +12091667 2 16805325488054677313 +12236239 1 17560800991891736132 +12516196 113 18410295808931533736 +13073987 5 18200881677342969939 +13533116 47 17417813886157401318 +14123256 10 17632576050486479773 +1420 363 17917718997860769999 +14251732 16 18342177786430303154 +14251764 18 18408040736658366782 +14429380 56 18272076228359089364 +14848160 23 18407762530051619555 +15183329 4 17632570552743627535 +15716309 27 17203612566977976783 +19377110 9 16773806861493769451 +19489759 90 17167865262242173729 +20157964 124 18341896273231422918 +21150785 3 17846773022910697677 +22224240 67 18260265274880086042 +22896161 15 18272653471530537883 +23035841 295 13110963110932567036 +23081809 10 17131835317886712539 +23402539 116 17240483603010064013 +23536379 177 18259987059213821155 +23559900 14 18411415137812688065 +28498 318 11674869001200265464 +300161 21 18412542120125011894 +3009799 131 18113898238991978709 +34797466 226 16415487069063676944 +3545911 37 18272654550015533554 +4073 2 18114468963126499426 +4325135 7 17132112438083271685 +5385378 56 15502933001034225713 +59682541 35 17846218907969086379 + +> +384.02 +22.22 +1.43 +1 +3.57 +0.31 +-0.23 +-1.63 +0.19 +0 +-0.01 +1.49 +-0.14 +1.46 + +> +765.198 + +> +229.2 + +> +2 +5 +10 + +$$$$ +4044 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + 3.6687 2.2790 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6167 2.2850 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0318 0.3523 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3804 0.6045 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2848 -0.0574 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6783 0.1814 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2565 -0.3487 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4977 -1.1458 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8857 -0.9053 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1623 1.7720 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7955 -1.5687 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4607 0.2809 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8633 0.8752 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2510 -1.6881 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6592 -0.4290 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4496 -2.3979 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6534 -1.7684 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5005 1.6789 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1273 1.3527 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6711 -1.6681 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8900 -1.2479 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2755 1.6327 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0382 2.6869 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9817 1.9245 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9573 -2.4113 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7998 0.5102 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9182 0.6972 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8259 1.9518 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3332 -2.1995 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6130 0.0269 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4462 -3.4393 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5862 -2.3220 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6954 3.2200 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 18 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 13 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 +M END +> +4044 + +> +0.6 + +> +1 +7 +11 +5 +2 +8 +10 +6 +9 +3 +4 + +> +27 +1 -0.65 +10 0.14 +11 -0.15 +12 0.09 +13 0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.63 +19 0.4 +2 -0.57 +20 0.15 +21 0.15 +25 0.15 +29 0.15 +3 -0.6 +30 0.15 +31 0.15 +32 0.15 +33 0.5 +4 -0.14 +5 0.1 +6 -0.14 +7 0.1 +8 -0.15 +9 -0.15 + +> +3 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +3 1 2 18 anion +6 4 5 6 8 9 11 rings +6 7 12 14 15 16 17 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000FCC00000001 + +> +72.9964 + +> +35.58 + +> +10062212 137 18201995534800038791 +10616163 171 18272368706709781135 +11578080 2 18054755512665845065 +12236239 1 18343584023063120402 +12251169 10 18341894030863011351 +12553582 1 18117831106317381202 +13009979 54 18129665184263186194 +13538477 17 18202279212704426047 +13583140 156 17896608289240992081 +14115302 16 17989204819839916211 +15342168 16 17823429377161501157 +15375462 189 18343303703923177563 +15442244 35 18267866090576309608 +15536298 74 18342174488222376380 +15669948 3 17846493777217205591 +16752209 62 17632283606327085831 +17492 89 18413390925674580679 +1813 80 18121226381228603302 +18186145 218 18040992955616496247 +19050596 39 18413106164899409531 +19422 9 18342172293357301967 +200 152 18340759391056339663 +20233049 118 17632574924941155122 +20559304 39 18341613689899922912 +20645477 70 18335696139625627759 +20715895 44 17909549455211827137 +21267235 1 18340495477721166171 +221490 88 18261117408554457906 +2255824 54 18334858333667165270 +22854114 111 18335704961472304460 +23402539 116 17560506302023537053 +23463225 33 18342173332602127079 +23557571 272 16558476275095458128 +23559900 14 17274833428076840204 +23598288 3 18059572542353648687 +23598291 2 18413109433380006446 +3082319 5 18343864450094191031 +312423 11 18341623615511470935 +474 4 18188772884862502076 +5104073 3 18413107281796726427 +58051976 100 18411139100153576711 +603831 33 18129369578601231679 +6049 1 17168418277461486207 +67856867 119 18341884243012430232 +6992083 37 18125163723307768400 +7097593 13 18197494026262916435 +7364860 26 18411135844710667482 +7615 1 18343013389397278257 +77492 1 18343300374970081991 +84936 182 18198903806681681080 +90525 40 18131349683289937087 +9981440 41 17762891465775427320 + +> +353.71 +8.4 +2.41 +1.05 +3.23 +0.44 +0.03 +0.18 +-0.58 +-1.91 +0.11 +0.48 +0.03 +-1.95 + +> +761.581 + +> +195.5 + +> +2 +5 +10 + +$$$$ +4039 + -OEChem-09031415243D + + 33 33 0 0 0 0 0 0 0999 V2000 + -6.7733 1.0952 0.1325 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1574 0.2444 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2398 -0.8576 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2431 -1.8737 -0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8415 0.3033 -0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4770 0.8267 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4654 -0.3079 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0856 -0.6033 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8100 1.3990 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1833 0.0809 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1267 -0.6575 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5109 -0.4087 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7762 0.9642 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5831 -1.3098 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0908 1.4279 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8977 -0.8460 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1516 0.5229 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2883 1.4809 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3133 1.4458 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5743 -0.9747 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5670 -0.8893 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5739 -1.5619 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8020 -0.1663 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1503 -0.8619 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8306 1.0129 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7540 1.9941 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6446 2.0660 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2307 0.7510 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1918 0.6295 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9957 1.7176 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3937 -2.3781 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2745 2.4972 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7143 -1.5629 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 33 1 0 0 0 0 +M END +> +4039 + +> +0.8 + +> +1 +35 +176 +98 +22 +143 +172 +46 +154 +102 +191 +113 +81 +40 +30 +117 +139 +19 +169 +153 +25 +123 +43 +173 +94 +93 +84 +188 +39 +42 +165 +3 +68 +60 +38 +137 +57 +74 +108 +193 +86 +79 +73 +12 +23 +171 +114 +106 +28 +2 +55 +132 +13 +107 +27 +116 +69 +44 +10 +64 +76 +80 +36 +194 +104 +50 +146 +34 +135 +130 +58 +87 +67 +18 +192 +37 +181 +7 +187 +184 +112 +92 +178 +133 +182 +75 +96 +45 +99 +148 +16 +134 +85 +170 +51 +186 +175 +185 +26 +71 +97 +120 +151 +52 +128 +167 +8 +156 +31 +164 +83 +88 +91 +15 +163 +138 +65 +48 +136 +131 +101 +77 +82 +166 +111 +122 +158 +140 +95 +32 +5 +17 +157 +78 +159 +21 +20 +63 +145 +14 +190 +90 +4 +115 +33 +24 +59 +103 +72 +11 +124 +152 +121 +109 +125 +162 +61 +150 +127 +183 +6 +105 +9 +168 +141 +179 +174 +110 +89 +160 +29 +54 +144 +147 +149 +62 +56 +161 +142 +53 +129 +47 +119 +49 +70 +118 +100 +126 +155 +41 +189 +66 +177 +180 + +> +21 +1 -0.18 +10 0.34 +11 0.66 +12 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.18 +2 -0.43 +3 -0.36 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.57 +5 -0.81 +6 0.27 +7 0.28 +8 0.27 +9 0.27 + +> +7 + +> +4 +1 3 acceptor +1 4 acceptor +1 5 cation +6 12 13 14 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FC700000001 + +> +40.5427 + +> +20.305 + +> +10 15 18187089455303499025 +10354089 29 17676207974933309444 +10411042 1 17907296908343078503 +106641 1 18410868659955340681 +10968037 39 18343019995916881141 +11315181 36 18040717013232720639 +12091667 2 18342458174822615759 +12107183 9 17613709319874833664 +12236239 1 18259702311308611010 +12596602 18 17603586348204156752 +12616971 3 16226335901234635167 +12714333 28 17418093213206799906 +13167372 99 18335701620473415092 +13533116 47 14620527688410202678 +13685833 64 8646766703120170661 +1420 363 13262396657198400280 +14251764 18 18261110794003485293 +14350574 20 10663813079457263415 +14729087 3 18343016687927296241 +14933364 13 18410858772138966132 +15048467 5 18411138030416699365 +15501527 16 18412547600413441913 +17834076 25 18410573985162007145 +18335252 98 18411423917438198531 +20281389 69 18259702289902710140 +20621476 66 18409451418640409692 +20645477 56 18412825777097842823 +20767249 213 18410856559808783029 +21150785 3 15339112446953260661 +220451 1 17167580501489108746 +22224240 67 16153708743003855417 +23402539 116 18409725188155816599 +23536379 177 18335137588145550258 +23559900 14 18272363205051379593 +2916195 48 18201432623485420976 +300161 21 18334010571573759623 +351380 3 9079115544576739508 +3545911 37 18412827971541359445 +4073 2 18114187466627537994 +42788 4 18410575097933083198 +441001 317 18201722834093373785 +465052 167 11386363738889304656 +5104073 3 18190188893099585595 +542803 24 18407758144789737986 +59682541 35 18261964037408773097 +59755656 520 17967810569779011354 +67856867 119 18189339128860875381 + +> +329.13 +18.85 +1.46 +0.66 +14.29 +0.07 +-0.06 +-6.73 +-1.38 +-0.42 +0.03 +0.29 +0.01 +-0.51 + +> +653.125 + +> +197.1 + +> +2 +5 +10 + +$$$$ +4036 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + 1.3828 -0.1219 -2.4871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8921 0.8195 2.8550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7738 2.3657 -0.4582 O 0 5 0 0 0 0 0 0 0 0 0 0 + -3.9877 1.9439 -0.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1156 0.5328 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2662 0.3283 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2240 -0.3414 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4470 -0.1862 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0774 0.0156 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8432 0.4360 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5195 0.1324 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0146 -0.0772 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2128 0.2340 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0098 -1.6950 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3462 -0.5217 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6006 -0.7475 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0909 -2.5748 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3862 -2.1011 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7743 1.5585 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2994 1.4262 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0795 -0.2311 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6709 0.3153 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0123 -2.0930 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3332 0.2787 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3869 -0.6448 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0407 -1.4640 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6222 -0.4122 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9243 -3.6288 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2277 -2.7865 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 15 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 29 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +4036 + +> +0.6 + +> +1 +10 +9 +6 +5 +12 +11 +7 +8 +4 +3 +2 + +> +26 +1 -0.18 +10 0.18 +11 -0.18 +12 -0.15 +13 -0.15 +14 -0.15 +15 0.14 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.98 +2 -0.18 +20 0.4 +21 0.15 +22 0.15 +23 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.9 +4 -0.9 +5 -0.6 +6 0.1 +7 0.1 +8 -0.14 +9 0.18 + +> +3 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +3 3 4 19 anion +6 6 8 9 10 12 13 rings +6 7 11 14 16 17 18 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000FC400000001 + +> +75.4464 + +> +35.582 + +> +11543360 7 18262817258199831324 +11582403 64 16403018520667314673 +11615757 297 15864069896704476219 +11725454 13 17412697870799899697 +11796584 16 18340210670657221966 +12236239 1 17313099756737812370 +12500047 106 18410285883108950006 +12553582 1 18116717524471643699 +12596599 1 16660362584544929338 +12714826 92 18342469174086213346 +13009979 54 17604414233225521626 +13134695 92 16774078466820055472 +13296908 3 17775570853214146526 +13538477 17 17967525779187183505 +13583140 156 18130772465576392982 +14294032 229 18115583726826871605 +15653759 3 18201720677808645026 +16752209 62 18187630436826391651 +16945 1 18335416889457553707 +18186145 218 18131354076729880673 +18219364 16 17060331963560946430 +19049666 15 18060140886157927538 +19422 9 17385719192796560586 +19862831 5 16877937286717333722 +20600515 1 18265038292962867121 +20645476 183 17167864179778604779 +20645477 70 16917067746272384086 +21618674 53 17458073650510215496 +21639500 275 16128081364722649970 +22112679 90 17603856810694711980 +23175994 123 17418104212512680136 +23402539 116 18339909507460262087 +23526113 38 17703224001486561594 +23557571 272 18340484573073476048 +23559900 14 18341897347210637038 +23598291 2 17095516258340347526 +23598294 1 18186517713710167929 +474 4 16444766058472682060 +6049 1 18131351959311120760 +6992083 37 17530956947715650375 +77492 1 17313097557809502448 +81228 2 18337949112540014507 + +> +378.03 +7.6 +2.08 +1.95 +1.09 +0.71 +-0.09 +-1.76 +-0.12 +2.24 +0.07 +-2.88 +-0.2 +1.55 + +> +797.488 + +> +213.3 + +> +2 +5 +10 + +$$$$ +4032 + -OEChem-09031415243D + + 33 34 0 1 0 0 0 0 0999 V2000 + 1.7076 0.1042 0.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 0.9604 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7261 0.2794 -0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6893 -0.1376 -0.1710 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2381 -1.0976 -0.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0737 -0.7165 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6316 -1.3788 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3015 -2.0319 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7458 1.3195 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9672 2.2692 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5045 1.0343 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8786 -0.6046 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7054 0.2475 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9428 -1.5965 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6227 -1.5832 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9567 0.0052 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4588 -2.0596 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6983 -1.1597 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3670 -2.1657 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4916 -3.0304 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4959 0.4886 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0648 2.1423 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7618 1.6421 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1970 3.0284 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0719 2.1268 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9205 2.6895 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9772 1.9445 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2702 0.4255 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8563 1.3448 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3015 -0.4092 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6723 -1.5398 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4758 -0.8898 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 0.0249 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 12 1 0 0 0 0 + 1 30 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 +M END +> +4032 + +> +0.6 + +> +4 +2 +3 +1 + +> +4 +1 -0.9 +12 0.27 +3 0.27 +30 0.36 + +> +2 + +> +4 +1 1 cation +1 1 donor +3 2 9 10 hydrophobe +7 2 3 4 5 6 7 8 rings + +> +12 + +> +0 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FC000000004 + +> +61.7664 + +> +20.297 + +> +10702982 57 17975677412276877952 +11129358 1 9463457676544163237 +12423570 1 16041205635223507787 +13024252 1 13623808263725882730 +137420 1 15689573261244164479 +14817 1 13014173755105928717 +15076042 46 18411706478160225282 +15557651 10 15765890083938931507 +16945 1 18052223285836075159 +21040471 1 18122915217612699236 +21922407 69 17750255723171077176 +23419403 2 15046610566685196111 +241688 4 17688595965641472651 +2748010 2 18266169728617849927 +369184 2 17274809273191297082 +5084963 1 18125737694036377885 +68250623 7 17241332507095284743 + +> +241.97 +2.48 +2.06 +1.39 +1.8 +0.25 +0.07 +-0.31 +0.32 +-0.72 +0.04 +-0.12 +0.26 +-0.22 + +> +502.674 + +> +143.3 + +> +2 +5 +10 + +$$$$ +4031 + -OEChem-09031415243D + + 66 67 0 1 0 0 0 0 0999 V2000 + 3.0817 -1.9867 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1641 1.0329 -0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9465 -3.2435 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5192 2.6600 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1912 2.7246 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6987 -0.5118 1.0126 N 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1585 -0.5856 1.0943 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1906 -1.4633 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7525 -0.6127 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2720 -1.7951 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2772 0.8493 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5326 -1.8237 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8272 -2.7847 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1959 -0.1737 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7998 1.8519 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2729 -3.1554 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2172 -1.1131 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5082 1.1713 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5506 -0.7074 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8416 1.5770 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8629 0.6376 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4055 -2.1738 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1364 -0.8819 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4823 0.2994 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4772 -0.8493 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4125 2.4229 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1689 1.5131 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1638 0.3645 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5097 1.5456 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1497 2.5402 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5584 2.6713 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5855 0.2432 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2735 -1.0930 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7227 -2.4203 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6870 -1.6146 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2179 0.0464 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3601 -2.2228 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8859 -0.8886 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1840 0.9115 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5640 1.1667 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9899 -1.8465 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5999 -1.8090 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3404 -2.7655 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7751 -2.3294 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2171 -3.6948 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8401 2.1371 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6976 1.4898 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2153 2.7767 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3359 -3.6409 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6351 -3.8534 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9879 -2.1643 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7206 1.9125 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3418 -1.4438 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0131 2.6366 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4454 0.2267 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9993 -1.7611 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.4989 2.5580 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0337 2.7605 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0278 3.0269 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2024 0.3140 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5312 2.1700 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0333 1.9428 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7919 3.5480 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9431 3.6961 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6615 2.3225 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1630 2.0850 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 22 2 0 0 0 0 + 4 27 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 46 1 0 0 0 0 + 15 47 1 0 0 0 0 + 15 48 1 0 0 0 0 + 16 49 1 0 0 0 0 + 16 50 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 52 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 53 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 54 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 56 1 0 0 0 0 + 26 57 1 0 0 0 0 + 26 58 1 0 0 0 0 + 26 59 1 0 0 0 0 + 27 29 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 60 1 0 0 0 0 + 30 61 1 0 0 0 0 + 30 62 1 0 0 0 0 + 30 63 1 0 0 0 0 + 31 64 1 0 0 0 0 + 31 65 1 0 0 0 0 + 31 66 1 0 0 0 0 +M END +> +4031 + +> +1.2 + +> +2 +218 +153 +62 +211 +101 +214 +172 +93 +3 +185 +131 +133 +202 +144 +31 +124 +96 +221 +87 +130 +146 +191 +58 +148 +42 +59 +105 +182 +36 +137 +129 +164 +141 +203 +132 +28 +24 +156 +72 +190 +108 +195 +73 +167 +17 +34 +68 +21 +171 +114 +66 +65 +205 +206 +201 +55 +103 +80 +142 +23 +163 +64 +60 +155 +79 +160 +165 +94 +145 +151 +63 +150 +74 +69 +135 +219 +26 +89 +208 +121 +179 +147 +152 +99 +40 +27 +106 +199 +86 +175 +149 +220 +134 +166 +127 +81 +118 +115 +25 +70 +212 +178 +54 +11 +100 +186 +169 +183 +41 +180 +90 +200 +18 +210 +217 +193 +102 +192 +61 +30 +197 +110 +97 +138 +75 +120 +51 +176 +184 +92 +44 +187 +122 +116 +196 +76 +177 +22 +13 +85 +91 +216 +170 +45 +143 +95 +12 +48 +46 +37 +71 +111 +119 +53 +140 +47 +98 +82 +88 +35 +20 +83 +50 +29 +215 +158 +112 +181 +109 +139 +128 +162 +52 +77 +174 +159 +157 +209 +168 +207 +39 +33 +78 +117 +154 +38 +188 +198 +104 +161 +6 +67 +123 +8 +5 +56 +107 +126 +194 +173 +15 +84 +136 +16 +189 +32 +57 +113 +4 +7 +125 +14 +1 +19 +49 +43 +10 +9 +204 +213 + +> +34 +1 -0.43 +11 0.27 +14 -0.14 +16 0.28 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.36 +20 -0.15 +21 0.08 +22 0.63 +23 0.09 +24 -0.15 +25 -0.15 +26 0.28 +27 0.08 +28 -0.15 +29 0.08 +3 -0.57 +30 0.28 +31 0.28 +4 -0.36 +5 -0.36 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +6 -0.81 +60 0.15 +7 0.27 +8 0.27 +9 0.14 + +> +14 + +> +7 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +6 14 17 18 19 20 21 rings +6 23 24 25 27 28 29 rings + +> +31 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000FBF00000002 + +> +103.363 + +> +35.527 + +> +10835480 77 18408605855581172931 +11135609 187 18412542145420075360 +11211813 74 18336823092595932517 +11828532 37 12175328262285301340 +11991303 11 17489296525687231279 +12522641 126 15841000948842791966 +12838862 33 18272644697788266704 +13617811 41 18272081712905661584 +13947947 74 18201724007105145464 +14142895 15 18412260654097159831 +14556957 393 17203615852744062201 +14931854 50 18131362925264856656 +150020 25 18409172091095132359 +15082195 135 18201154334799710571 +15183329 4 18342175561890796065 +15276724 80 18267303132661117053 +15320295 198 18336552697806611860 +15350500 55 18260548965690604190 +15890870 6 18411139165247921118 +16087824 20 18410012161788405684 +16994733 274 17603584076651844293 +17899979 19 18411706512346423001 +20157964 124 18411983533779703350 +2026 5 10807946945956182156 +20554085 129 16877661245195961115 +21033648 29 17603870022346910962 +23522609 53 17416985932442499179 +23528521 120 18261101973659860189 +23845131 108 18261677073444012578 +3633792 109 18411984650043562233 +3918712 181 18199743808412702968 +4073 2 18186804720204628411 +4098825 35 18410289178229782077 +4169191 19 18342183254519646801 +4561138 5 18116425947541787090 +99344 41 18409447015808587437 + +> +603.64 +29.52 +3.65 +1.09 +20.88 +0.39 +0.42 +-20.85 +-9.85 +-5.39 +-0.11 +0.88 +-0.07 +1.3 + +> +1240.581 + +> +349.6 + +> +2 +5 +10 + +$$$$ +4030 + -OEChem-09031415243D + + 35 37 0 0 0 0 0 0 0999 V2000 + -3.3671 2.1305 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3541 -0.9229 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4754 0.0126 -1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8218 -0.1669 1.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5046 0.4874 -0.8111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1274 -0.4496 0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7016 0.3132 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1538 0.7155 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5245 0.9766 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6279 0.4266 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2393 1.2659 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1007 1.3894 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8723 -0.0416 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9249 1.1209 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8898 0.0260 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4387 -1.1220 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2079 0.1904 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3454 -2.1505 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1146 -0.8381 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6833 -2.0085 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3310 -0.4103 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6435 -0.9445 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9447 0.1026 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8635 -0.5462 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5588 1.5895 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8123 1.8154 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2006 -0.8368 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4092 -1.2765 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5694 1.0909 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0102 -3.0622 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1564 -0.7279 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3893 -2.8093 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6192 -1.5699 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3561 -1.3748 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9624 0.0731 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 2 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 13 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 30 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 32 1 0 0 0 0 + 22 33 1 0 0 0 0 + 22 34 1 0 0 0 0 + 22 35 1 0 0 0 0 +M END +> +4030 + +> +0.8 + +> +1 +4 +7 +2 +3 +8 +5 +6 + +> +32 +1 -0.57 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.25 +14 0.4 +15 0.09 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.43 +20 -0.15 +21 0.78 +22 0.28 +23 0.15 +24 0.27 +25 0.15 +26 0.15 +27 0.37 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +4 0.03 +5 -0.57 +6 -0.49 +7 -0.15 +8 0.23 +9 0.09 + +> +5 + +> +7 +1 1 acceptor +1 3 acceptor +1 4 donor +1 6 donor +5 4 5 7 8 13 rings +6 15 16 17 18 19 20 rings +6 7 8 9 10 11 12 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +14 + +> +00000FBE00000001 + +> +60.6684 + +> +35.665 + +> +10 15 16702296867570407330 +106641 1 14117513273085771847 +11045977 3 17703502276986878777 +11315181 36 18411702080150936433 +11524674 6 16630524046527538215 +12236239 1 18260833708778984205 +12633257 1 16343421825530667895 +13288520 33 18410292506328257065 +13540713 4 15050355314258391553 +13540713 5 16083315668063773880 +13583140 156 17489579022612481793 +13668630 136 17458064871686980322 +13862211 1 17530680983909909280 +13911987 19 15864079766650209090 +13914758 101 10953728994561163412 +14251764 18 12319448892543273044 +14341114 176 17917992810352308377 +14508225 48 16515402967117218332 +14556957 393 16081663166669836710 +14767858 380 17240488005235770598 +15348495 7 16630234913661015850 +15716309 27 18060135449161892790 +17844677 252 18131073731836504056 +1813 80 17968105191765990943 +18222031 100 17967525796514979616 +18769570 83 8935005866843944838 +18927931 339 18131633396403155143 +19784866 240 18113619014915364663 +200 152 17530681004968312909 +20028762 73 18408602574274086134 +20281389 69 10447932763099686050 +21033648 29 15625650610005546729 +21054139 6 18260827107562333298 +21150785 3 15864072083270195194 +21267235 1 18041284339752516059 +21424621 283 10159701295994340646 +21623969 137 16702307832542994550 +21637258 2 18412818109895644847 +21756936 100 10519984877028149021 +22224240 67 14764627521376659727 +23035841 295 18410856564077428659 +23081809 10 17749114353356601740 +23198884 109 11674873386087587227 +23402539 116 17603867771472441276 +23522609 53 18044687268016917876 +23559900 14 18269828878062678409 +26918003 58 16988847189807138867 +270888 7 8862128050845071511 +2838139 119 7997969067983212339 +3004659 81 18187357783865344779 +3009799 131 15285636607982877516 +351380 3 18259982691100530579 +397830 11 17631437016580118226 +4098825 35 14418677118483804175 +4325135 7 18334577923889842838 +4340502 62 17489872622651050230 +5104073 3 17916313912685208297 +54039377 194 18115034112409248203 +559249 180 18408884041071734287 +5718773 13 17773025570365832391 +5969126 39 17385716976767613636 +7495541 125 17774722064502491680 + +> +420.2 +16.74 +1.69 +1.14 +19.87 +0.2 +0.18 +10.28 +-0.99 +-2.3 +0.25 +0.18 +-0.28 +-1.19 + +> +925.813 + +> +226.9 + +> +2 +5 +10 + +$$$$ +3998 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + 2.5102 -0.0004 -0.2001 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9064 -1.2609 -0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9103 1.2586 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0125 0.0008 1.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1799 -0.0010 -0.8487 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7742 0.0002 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9998 0.0006 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0807 1.2082 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0807 -1.2076 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3063 1.2085 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3063 -1.2075 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4828 0.0006 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6012 2.1605 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6009 -2.1602 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8349 2.1564 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8351 -2.1554 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8036 -0.8725 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8038 0.8749 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4341 -0.8599 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4347 0.8619 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9033 -0.8186 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9035 0.8155 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 +M END +> +3998 + +> +0.6 + +> +1 +2 + +> +20 +1 1.45 +10 -0.15 +11 -0.15 +12 0.41 +13 0.15 +14 0.15 +15 0.15 +16 0.15 +19 0.42 +2 -0.65 +20 0.42 +21 0.36 +22 0.36 +3 -0.65 +4 -0.98 +5 -0.99 +6 -0.01 +7 -0.14 +8 -0.15 +9 -0.15 + +> +2 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +1 5 donor +6 6 7 8 9 10 11 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000F9E00000001 + +> +8.4291 + +> +30.463 + +> +10130415 120 18260827107155670680 +10219947 1 18411143532464756973 +11062470 55 17167863071381487365 +11132069 177 18341607122863311219 +11401426 45 18341601616989505269 +12032990 46 18410866459961679443 +12932764 1 17131837555459042192 +14325111 11 18410581673332951473 +14993402 34 18335425685503031797 +15775835 57 17458628947164042732 +16945 1 18410860962150060193 +18186145 218 17821734926890274749 +19026448 4 15936410052672868809 +19026448 5 15985105202168969323 +20201158 50 18342463633799856558 +20645476 183 17241060901753473434 +21293036 1 18408886261015724085 +23402539 116 18272643519985759685 +23402655 69 18341890771494504509 +23552423 10 18334584520738095758 +2748010 2 18051133889061931577 +3248919 1 18411705386953604586 +3286 77 17275102782650449370 +369184 2 17022902371532476448 +5084963 1 18271252603675236912 +581208 293 18272086097681634886 +7364860 26 18342182185167975580 + +> +229.1 +5.96 +1.32 +0.9 +1.86 +0 +0.11 +0 +-0.67 +-0.31 +-0.1 +-0.38 +0 +0 + +> +459.137 + +> +135 + +> +2 +5 +10 + +$$$$ +3964 + -OEChem-09031415243D + + 41 44 0 0 0 0 0 0 0999 V2000 + 1.7518 4.0271 1.4608 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1321 0.6145 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5240 -1.0168 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3442 -1.3774 -0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6883 -1.5923 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4193 -0.2564 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0640 -2.2869 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7819 -0.0787 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 -2.0656 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2226 -0.6572 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6623 -1.2025 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0611 0.8035 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1985 1.3677 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0526 -1.3452 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8503 1.6348 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7603 -0.3035 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4088 2.7488 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6285 3.0122 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4962 3.5693 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7669 -2.2476 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1422 -0.1693 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1442 -2.1079 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8321 -1.0707 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0268 0.7179 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5465 -0.8212 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1415 -2.9901 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4030 -2.7421 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4536 0.4086 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6998 0.5865 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3162 -1.4862 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8486 -3.0431 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3514 -0.7262 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0986 -2.1741 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6225 -0.5909 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7146 1.2148 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2851 3.1877 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6752 4.6408 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2516 -3.0775 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6803 0.6384 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6802 -2.8161 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9041 -0.9671 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 14 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 20 2 0 0 0 0 + 15 18 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 19 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 41 1 0 0 0 0 +M END +> +3964 + +> +0.6 + +> +1 +7 +3 +8 +5 +4 +2 +6 + +> +30 +1 -0.18 +10 0.41 +11 0.27 +12 0.09 +13 0.08 +14 0.18 +15 -0.15 +16 0.08 +17 -0.15 +18 0.18 +19 -0.15 +2 -0.17 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 -0.79 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.81 +40 0.15 +41 0.15 +5 -0.63 +6 0.37 +7 0.37 +8 0.27 +9 0.27 + +> +2.4 + +> +7 +1 2 acceptor +1 4 cation +3 3 5 10 cation +6 12 13 15 17 18 19 rings +6 14 16 20 21 22 23 rings +6 3 4 6 7 8 9 rings +7 2 5 10 12 13 14 16 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000F7C00000001 + +> +87.1052 + +> +35.552 + +> +10319926 262 18050827959349274370 +10906281 52 18198911301504828349 +11578080 2 17677591168460325988 +11680986 33 18192992840955201197 +12035758 1 18194963182713862136 +12293681 160 17691942896317331069 +12553582 1 18412820291781606151 +12788726 201 18262519169926155690 +13027679 85 18410572864550355829 +13140716 1 18123746727702694762 +133893 2 17841968259891831757 +13533116 47 18124320656463268043 +138480 1 14879188497932982893 +14142880 1 17844252826395971177 +14178342 30 17973716983699278978 +14347329 18 16662026081956485431 +14787075 74 18187368770054415746 +14790565 3 17616259520805353741 +15042514 8 18194688055466523904 +15420108 30 17700411665533306054 +15527383 91 18339935882843617281 +15927050 60 17621604238896382044 +16945 1 17688873455479194685 +17492 89 18192429663263999122 +17980427 23 17632309943187649945 +1813 80 17988938763800832822 +18785283 64 18121497127023483120 +20510252 161 18194399991878203266 +20600515 1 18263380121990182311 +20642791 105 18116425943141155068 +21029758 11 18411130308471462391 +21041028 32 18272375278062173001 +21049683 271 18190191258956749693 +21267235 1 18262246538493017246 +21304253 13 18271813397666190097 +22182313 1 18116976983572192989 +2297311 6 18341061722547552158 +23175994 123 18412831278603088407 +23352939 185 18272093807063613537 +23419403 2 18263061349132715165 +23557571 272 18198346161160089086 +23558518 356 17117751449976316199 +23559900 14 18113895008912386477 +23845131 108 17259919420488235105 +2748010 2 18264193889538960541 +3091708 16 8850102686937672992 +3421961 26 18266463281380168161 +352729 6 17762615092802684015 +392239 28 18410569592091030442 +458136 41 17761222406934564933 +5104073 3 18195237824867291778 +58807428 26 17620469550975132225 +69474 34 18342177786599101755 +7364860 26 18124602139502022109 +7495541 125 18263654020708463963 +81228 2 18055089665357593609 +9709674 26 17974851980505006043 + +> +454.39 +8.46 +4.25 +1.08 +2.25 +4.83 +0.05 +-7.66 +1.12 +1.42 +1.61 +0 +0.3 +1.29 + +> +987.799 + +> +247.6 + +> +2 +5 +10 + +$$$$ +3913 + -OEChem-09031415243D + + 26 28 0 1 0 0 0 0 0999 V2000 + 3.3519 1.4331 -0.3939 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0557 -0.7196 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7954 0.7348 -1.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7741 -1.3460 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0254 -0.5078 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1705 -0.8462 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9270 0.4519 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2509 0.0885 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4238 -0.1824 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4769 -1.0509 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6648 0.9874 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7690 -0.7501 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9568 1.2881 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0089 0.4193 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3710 -1.2397 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8025 -2.4061 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0838 -1.0672 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5316 -1.8774 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8816 -0.5204 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8986 0.4937 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8665 -0.4423 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3021 -1.9661 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8613 1.6745 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5881 -1.4268 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1435 2.1971 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0147 0.6531 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 +M END +> +3913 + +> +0.6 + +> +1 +2 +3 +4 + +> +19 +1 -0.37 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +2 -0.79 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +3 -0.7 +4 0.37 +5 0.39 +6 0.37 +7 0.64 +8 0.23 +9 -0.14 + +> +2 + +> +4 +3 2 3 7 cation +5 1 2 6 7 8 rings +5 2 3 4 5 7 rings +6 9 10 11 12 13 14 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000F4900000001 + +> +43.1739 + +> +20.516 + +> +10219947 1 17676205784046204046 +10465860 228 18199476475871305562 +11031198 65 14908183031805387028 +11132069 177 18201720639306933033 +11471102 22 17458345225887833136 +12162725 195 18412545418090053128 +12236239 1 18409448098134811191 +12251169 10 18335419054126222098 +12932764 1 18040718034738553223 +13764800 53 17274835614425976083 +13897977 58 18201159939800440769 +14144814 61 18407761430191786671 +14252887 29 17167860842530779410 +14943859 89 16989123162635363510 +15309172 13 18040714770648122338 +15375358 24 15213294252975391784 +15669948 3 18059852917512574903 +15775835 57 18342182167228464225 +16945 1 18335419011065838070 +17862501 102 18409721880920326186 +1813 80 17750803138861168718 +18186145 218 18407759235732504462 +19050596 39 18410856568393274193 +19107657 47 17821722836330658605 +19422 9 18412262839528455862 +19862831 5 10231754478879159697 +200 152 18335127714110903207 +20279233 1 15646770102287190211 +20281407 28 15213020435972810322 +20510252 161 17703799076702391625 +20645477 70 17458889475279919338 +22485316 2 11458422449027833600 +22854114 59 18040996258651899760 +23048698 100 18260266360552113968 +23402539 116 17846489353005134917 +23557571 272 16630528470501581559 +23559900 14 17703238308370830158 +26918003 58 17748827427770733801 +474 4 17971194978686867964 +57812782 119 15719390650742331139 +7364860 26 17844816875529087542 +77492 1 18410009957251006975 + +> +282 +7.87 +1.39 +0.98 +0.25 +0.13 +0.02 +0.95 +1.6 +0.04 +0.07 +0.18 +0.03 +-0.98 + +> +595.418 + +> +161.8 + +> +2 +5 +10 + +$$$$ +3902 + -OEChem-09031415243D + + 33 35 0 0 0 0 0 0 0999 V2000 + 0.0488 2.1750 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5991 2.3578 1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1817 4.2817 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9267 -2.4767 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8144 -2.6423 0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0037 0.7872 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2897 0.0797 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2989 0.0185 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8452 -0.7463 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3901 0.2736 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9366 0.2435 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3083 -0.8858 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4151 3.2701 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0478 -1.4084 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5708 -0.4229 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1391 -0.4188 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4891 -1.5821 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6946 -1.2447 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6203 -1.3506 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4354 3.6787 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9257 -1.9243 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8305 -2.0630 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0042 0.9843 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3510 -0.8858 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3590 0.9960 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5285 0.8642 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4518 -1.0792 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8993 3.3165 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4677 -2.0496 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4444 -0.2308 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6298 -0.2844 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5135 -2.3001 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7768 4.2190 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 20 2 0 0 0 0 + 3 13 2 0 0 0 0 + 3 20 1 0 0 0 0 + 4 21 3 0 0 0 0 + 5 22 3 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 26 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 33 1 0 0 0 0 +M END +> +3902 + +> +0.6 + +> +1 +4 +7 +14 +10 +9 +6 +12 +13 +11 +8 +5 +3 +2 + +> +32 +1 0.31 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.04 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.07 +19 0.07 +2 -0.71 +20 0.37 +21 0.48 +22 0.48 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +4 -0.56 +5 -0.56 +6 0.54 +7 -0.14 +8 -0.14 +9 -0.15 + +> +3 + +> +7 +1 4 acceptor +1 5 acceptor +3 1 3 13 cation +3 2 3 20 cation +5 1 2 3 13 20 rings +6 7 9 11 14 16 18 rings +6 8 10 12 15 17 19 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000F3E00000001 + +> +52.2206 + +> +38.332 + +> +11578080 2 18342442751564167585 +12553582 1 18342454867534527894 +12633257 1 16200422593921923370 +12788726 201 18338248067949464270 +13004483 165 18341327820870948952 +13052359 8 18049441444378000685 +13134695 92 18338236080289448885 +13140716 1 18341612568644926976 +13533116 47 18120098531807482859 +13631057 29 18261672559327200602 +13911987 19 17536059953654662692 +13955234 65 17907305695286100841 +14787075 74 18261671592916873600 +14844126 61 18195513806058558466 +15042514 8 18267871575339438229 +17492 89 18266179431767350710 +1813 80 18272662258907044711 +18222031 100 18131353028948005191 +200 152 18113900429462261814 +20369508 70 18337674247296588583 +20775438 99 17615112717778166803 +20832881 197 18334016107945015923 +21033648 29 16415209918870951347 +21344244 78 17916864750656801195 +2255824 54 18124603243113503629 +23366157 5 18051130599138374429 +23557571 272 18056751027986228380 +23558518 356 17901396588917639210 +23559900 14 17823980233373038455 +23598288 3 18268147552837112324 +283562 15 18189334580917659850 +3091708 16 8993938611997885444 +314194 84 18336551628550100859 +3286 77 18262238932189974871 +3421961 26 18338797948026967483 +4409770 3 18046904879848364925 +458136 41 17759807344117385901 +463206 1 18333731355291911419 +465052 167 18338527460004744967 +474 4 17764307645347198361 +5104073 3 17913790555317924323 +59755656 520 17617651060486813260 +621550 5 17968092045145372013 +633830 44 11603367678019841031 +6786 2 17183067380190136180 +7164475 11 18264498291235486230 +7364860 26 17984427600931615765 +77188 2 18410293631167129164 +7970288 3 18409449184799681675 +81228 2 18125723387490272029 +90316 7 18271251508142409517 +9841814 1 18199200648876673255 +9981440 41 16766731328344136926 + +> +427.84 +9.41 +4.16 +1.21 +0.58 +5.65 +0.14 +-13.82 +-1.53 +-0.41 +-0.99 +0.1 +0.11 +-0.36 + +> +941.002 + +> +227.8 + +> +2 +5 +10 + +$$$$ +3899 + -OEChem-09031415243D + + 28 29 0 0 0 0 0 0 0999 V2000 + -5.0481 1.4396 0.0330 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3037 -0.4143 -1.0733 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2600 -0.4465 1.1058 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4998 -0.2095 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7343 1.5961 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9291 -0.5984 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0619 -1.5284 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4545 -0.4197 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2211 -0.0624 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3119 -0.1355 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9914 0.8676 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3010 -1.5283 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3747 1.0462 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6844 -1.3496 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9345 0.3851 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4250 0.6195 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7003 0.1285 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7282 -1.4499 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7145 2.0599 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4077 1.7767 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8968 -2.5373 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2210 -1.5717 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7735 2.0569 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3358 -2.2195 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1678 -2.3728 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7924 2.2519 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2928 2.5328 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2876 2.5451 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 15 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 16 19 1 0 0 0 0 + 18 25 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 27 1 0 0 0 0 + 19 28 1 0 0 0 0 +M END +> +3899 + +> +0.6 + +> +1 +5 +4 +3 +2 + +> +25 +1 -0.34 +10 -0.09 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 0.72 +16 -0.04 +17 1.16 +18 0.14 +19 0.18 +2 -0.34 +20 0.15 +21 0.15 +22 0.37 +23 0.15 +24 0.15 +25 0.15 +3 -0.34 +4 -0.02 +5 -0.57 +6 -0.55 +7 -0.41 +8 0.12 +9 -0.14 + +> +4 + +> +5 +1 5 acceptor +1 6 donor +1 7 acceptor +5 4 7 10 16 18 rings +6 8 9 11 12 13 14 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000F3B00000001 + +> +35.952 + +> +25.371 + +> +10912923 1 17846781818882322587 +11287383 113 18187086178090347888 +12107183 9 17692254036801038250 +12236239 1 18410855455833194507 +13167823 11 18412542115424083622 +13533116 47 18131351874045056594 +13675066 3 18041001764657502955 +13862211 1 18411976944940869775 +14123238 8 18059856168522995870 +14341114 176 18408892844868435288 +15099037 51 18411698781441778271 +15196674 1 18410855481608279526 +15242433 33 18410576206124413854 +17834072 33 18342737442233394766 +17844677 252 18408892823393897557 +1813 80 16805042921713084532 +19141452 34 18411981385900156751 +19489759 90 15195287512835879307 +200 152 17989484126100598839 +20281389 69 18261674784088643625 +20645477 56 18261107512722454244 +20645477 70 18342176631664700174 +21033648 29 18114445825910887325 +21267235 1 18410864231042457770 +220451 1 17846785126017865447 +23402539 116 18130782344074923117 +23402655 69 18340768230141051004 +23559900 14 18412542150337417720 +239999 70 18342462526436993566 +29717793 49 17846786191749776356 +300161 21 18341044203201371288 +3004659 81 18408323264213346694 +351380 180 18342455936986223589 +3545911 37 18409450310697193804 +4073 2 17968663830221444146 +42 15 18334860506593491446 +4214541 1 18410855451543527940 +42788 4 18410856559666169839 +5104073 3 18410292553383117570 +522135 26 18409730656229263918 +5374978 207 18411696591472603224 +542803 24 17346883355297314624 +69090 78 18342173375488568031 +7495541 125 17417804088782721522 +77779 3 18410293631530502362 +9709674 26 18411143554293742462 +9971528 1 18040716978762362396 + +> +347.49 +13.3 +1.68 +0.67 +0.77 +0.18 +0 +0.74 +-0.15 +-1.25 +0 +0.46 +-0.03 +-0.04 + +> +752.34 + +> +191.2 + +> +2 +5 +10 + +$$$$ +3869 + -OEChem-09031415243D + + 48 49 0 1 0 0 0 0 0999 V2000 + -2.5394 -1.7102 2.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2137 2.6856 -1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3958 3.5342 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6017 -2.8328 -0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0530 2.7983 -0.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7643 -3.3273 -0.4839 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7902 -2.3015 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8632 -2.5238 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8240 -0.9732 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2944 -2.0042 1.2714 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0137 -3.6332 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5348 -0.7448 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8815 -0.0133 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7298 0.3601 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5559 -0.7248 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5702 0.8948 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1477 -0.0540 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9531 1.5212 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7790 0.4364 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9775 1.5593 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5481 1.7832 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1257 0.8342 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8258 1.7528 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1059 2.6829 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8913 -4.2602 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7830 -2.7645 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7125 -2.1272 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2665 -3.5302 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7367 -3.4216 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1871 -1.7742 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8464 -0.4803 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9986 -1.1506 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0094 -2.7841 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7625 -2.7904 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0600 -3.9054 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3957 -4.4799 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9413 0.3445 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1865 -1.5927 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5820 0.9194 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3918 -0.7670 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3771 -2.5243 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5792 0.4596 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3150 2.4969 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1209 0.8102 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5875 2.4441 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5842 3.3843 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6843 3.5826 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3104 2.1081 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 46 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 47 1 0 0 0 0 + 5 48 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 38 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 42 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 45 1 0 0 0 0 +M END +> +3869 + +> +1 + +> +6 +382 +689 +44 +185 +49 +278 +76 +722 +527 +58 +118 +11 +401 +5 +468 +379 +246 +675 +679 +338 +307 +161 +605 +105 +696 +650 +300 +204 +127 +117 +349 +171 +531 +114 +439 +17 +720 +467 +694 +676 +303 +79 +110 +78 +464 +636 +548 +180 +9 +561 +546 +570 +326 +1 +40 +511 +348 +23 +77 +193 +578 +116 +426 +226 +159 +41 +20 +496 +247 +94 +188 +7 +461 +308 +368 +4 +371 +321 +38 +543 +688 +282 +469 +600 +409 +539 +489 +86 +216 +18 +354 +618 +89 +606 +98 +145 +686 +608 +19 +291 +364 +497 +230 +288 +482 +381 +135 +322 +313 +176 +369 +148 +30 +121 +101 +258 +133 +537 +521 +356 +34 +187 +115 +564 +337 +283 +192 +607 +525 +29 +223 +678 +557 +645 +156 +417 +256 +25 +3 +273 +177 +201 +687 +424 +32 +55 +476 +80 +528 +26 +249 +239 +35 +153 +10 +655 +124 +250 +490 +406 +617 +113 +227 +320 +143 +27 +233 +155 +14 +591 +555 +590 +28 +706 +610 +166 +31 +641 +698 +47 +567 +277 +140 +203 +182 +12 +485 +629 +251 +235 +604 +13 +37 +702 +611 +515 +64 +48 +16 +50 +642 +552 +433 +231 +538 +260 +2 +434 +574 +22 +87 +202 + +> +35 +1 -0.68 +10 0.42 +12 -0.14 +13 -0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.09 +19 -0.15 +2 -0.53 +20 0.08 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.54 +28 0.36 +3 -0.57 +37 0.15 +38 0.15 +39 0.15 +4 -0.9 +40 0.15 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.45 +47 0.37 +48 0.37 +5 -0.8 +6 0.27 +8 0.27 +9 0.14 + +> +8 + +> +9 +1 1 acceptor +1 1 donor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +1 5 donor +6 12 14 15 18 19 20 rings +6 13 16 17 21 22 23 rings + +> +24 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +7 + +> +00000F1D00000006 + +> +60.4915 + +> +45.672 + +> +10366900 7 18343298158962519284 +10498660 4 18339919415443352842 +10675989 125 17759505686705139060 +10759866 29 18040715883766948896 +11045515 52 17120276457340686174 +11221954 11 18265056829577466955 +11370993 70 18336537244677616372 +12035758 1 18042702757260946563 +13402501 40 18411417357941365137 +13544592 271 18408324410526763011 +14251764 38 18266454304946232538 +14468879 13 18334011679380033539 +17492 54 18195782246073406743 +19930381 70 18342450422675509495 +21033648 29 18272080652053838432 +21344244 78 15086064952795141057 +22749437 52 18261954042302482438 +23536364 44 17481185256921373118 +23558518 356 17979068284889203145 +23559900 14 18052803768051726970 +238 59 18129087944763621374 +3187 122 17896048804914767299 +3524813 1 18200880694212379130 +469060 322 17977108181959056571 +5262128 65 17554044334231426527 +526903 126 18264204717103936701 +5283178 26 18056777639097166522 +9862522 239 18341044224808680706 +9981440 41 18335692823805484506 + +> +466.34 +8.2 +4.57 +1.58 +7.6 +1.23 +-0.3 +-4.27 +0.56 +-1.02 +0.7 +-1.02 +0.58 +2.24 + +> +976.93 + +> +263.5 + +> +2 +5 +10 + +$$$$ +3830 + -OEChem-09031415243D + + 25 27 0 0 0 0 0 0 0999 V2000 + 3.2008 0.5289 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5590 -0.1078 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8516 1.8025 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1359 -1.7940 0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9752 1.1333 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5132 -1.2463 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6426 -1.0447 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8064 0.4419 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7906 -0.4920 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9812 -0.3575 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1368 0.0500 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0188 -0.4631 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1713 2.1700 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9906 0.4436 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4572 -2.0867 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4453 1.0220 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5705 -1.7484 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5954 -1.6294 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7585 0.8826 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0592 2.4271 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0909 -1.1009 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4756 3.2040 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9664 0.6498 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6988 -3.1402 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7955 1.7615 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 15 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 10 12 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 25 1 0 0 0 0 +M END +> +3830 + +> +0.6 + +> +1 +21 +23 +17 +19 +5 +30 +11 +22 +24 +2 +20 +18 +14 +9 +26 +32 +6 +12 +27 +16 +25 +7 +4 +15 +10 +3 +29 +13 +8 +31 +28 + +> +23 +1 -0.28 +10 -0.04 +11 0.48 +12 -0.15 +13 0.04 +14 -0.15 +15 0.47 +16 -0.01 +19 0.4 +2 -0.87 +20 0.27 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +3 0.03 +4 -0.62 +5 -0.57 +6 -0.57 +7 0.55 +8 -0.15 +9 0.41 + +> +3 + +> +9 +1 1 acceptor +1 2 donor +1 3 donor +3 2 4 9 cation +3 3 5 13 cation +3 4 6 15 cation +5 1 10 12 14 16 rings +5 3 5 8 11 13 rings +6 4 6 8 9 11 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +8 + +> +00000EF600000001 + +> +24.7958 + +> +45.916 + +> +10014705 185 18187642492546364661 +10498660 4 18409727339997975524 +10608611 8 18342454846391565040 +10646746 165 18411418406372178308 +10680689 15 18410301336517468522 +11132069 177 18334013878155284756 +12173636 292 18337667521156036375 +12390115 104 18127988412204678617 +12500047 106 18411698777305176974 +13081056 2 18272090521861842656 +13897977 58 18333455356307844788 +1741750 31 18340205180944504499 +17834072 32 18265051340910092509 +18186145 218 18060427902133099434 +1986462 14 18412548712599046574 +200 152 15841552951098329242 +20510252 161 18341897376916699011 +20645477 56 18410016502976357725 +20645477 70 17131843027970304942 +21065201 7 18409730668929880938 +22943178 12 18202005434583715406 +2297311 6 18340502147889480774 +23402539 116 18340199791372887183 +23402655 69 17775287153850545468 +23557571 272 18343031011679807502 +23559900 14 18342740664002471558 +2838139 119 16009848582176649167 +3268164 11 18410565214970794527 +3545911 37 18411422786980324956 +4028521 119 18341891853188050204 +4214541 1 18410575072258211974 +474 4 17240772817270039100 +5104073 3 18409449154960803314 +5281201 14 18130797771797838988 +573450 72 18187915184409881226 +77779 3 18410858763512056318 +9709674 26 18413113857307682198 + +> +298.5 +9.86 +1.92 +0.74 +8.37 +0.07 +0 +2.64 +-0.31 +-2.31 +0.03 +0.58 +0.04 +0.6 + +> +661.147 + +> +159.3 + +> +2 +5 +10 + +$$$$ +3828 + -OEChem-09031415243D + + 31 33 0 0 0 0 0 0 0999 V2000 + 1.7802 1.4914 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0088 1.1406 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5196 -2.7525 -0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6163 2.7786 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0927 -2.5335 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6625 -0.6509 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7499 -0.7172 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6363 0.7335 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5232 -1.3985 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7352 0.6613 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5742 1.4274 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9667 -1.3272 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1207 -1.0864 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0059 0.8543 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1590 -0.4653 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8401 0.0748 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1722 1.7846 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5075 -3.5600 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2800 3.5449 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5336 -2.0769 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1340 -0.9331 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8959 0.2992 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1502 2.3005 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1346 2.5369 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1299 1.2598 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4946 -3.5463 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2482 -3.2207 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2759 -4.5877 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8899 4.5659 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3544 3.5816 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0932 3.1442 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 +M END +> +3828 + +> +0.6 + +> +1 +2 + +> +21 +1 -0.16 +10 0.14 +11 0.08 +12 0.47 +13 -0.15 +14 -0.06 +15 -0.14 +16 -0.01 +17 0.14 +18 0.28 +19 0.28 +2 -0.28 +20 0.15 +21 0.15 +22 0.15 +3 -0.36 +4 -0.36 +5 -0.57 +6 0.09 +8 0.08 +9 0.08 + +> +2 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +5 2 7 10 13 16 rings +6 1 6 8 12 14 15 rings +6 6 7 8 9 10 11 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000EF400000001 + +> +61.711 + +> +40.748 + +> +10411042 1 17042327139235836703 +10608611 8 18339078168678393116 +10693767 8 15681125795302861766 +10967382 1 18411701027530182990 +11132069 177 18272082829364529520 +12382932 28 18339643459483754546 +13132413 78 18196373851494524148 +13140716 1 18339086982199009795 +13380535 76 18340203093796516518 +14223421 5 18266742389481738868 +14790565 3 18338814419190663657 +15042514 8 18265049313927803714 +15196674 1 18412545426679929199 +15536298 74 18273216383013811342 +16945 1 18338523044160289548 +193761 8 17906452121769490881 +19591789 44 18410858797349977483 +20510252 161 18342738498669242944 +20588541 1 18340770454496338264 +20739085 24 18120687714940964025 +21029758 27 18117846714159612109 +21267235 1 18412835689223414326 +21421861 104 17900544476174700939 +21501502 16 18196937677658157920 +2334 1 18411701014977661927 +23402539 116 18270952561285893535 +23419403 2 15810223324984517355 +23463225 33 18410293622587243829 +23558518 356 18118692019230953289 +23559900 14 18271525313151567926 +238 59 16528038279866141869 +2748010 2 18411422817076841951 +335352 9 17907581328769535837 +34934 24 18339634645999710463 +350125 39 18266745684154535336 +43471831 8 18335981952524536659 +5104073 3 18411982459546711131 +589210 1 17905886977019320013 +7364860 26 18271808969734268654 +8809292 202 18337394941215214738 +9709674 26 18270687583674627918 + +> +361.66 +5.52 +3.79 +0.68 +1.92 +0.21 +-0.01 +-1.4 +-0.12 +-0.58 +-0.02 +-0.02 +0.06 +0.34 + +> +804.533 + +> +195.3 + +> +2 +5 +10 + +$$$$ +3827 + -OEChem-09031415243D + + 41 44 0 0 0 0 0 0 0999 V2000 + 2.3054 -3.2801 -0.1027 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5671 -1.1778 1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1344 0.0568 0.4175 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4209 -0.0426 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3139 -1.2498 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1617 1.2645 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3824 -1.2093 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2362 1.2088 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0842 -0.1266 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6527 1.1643 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5948 -1.4052 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5559 1.3988 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1803 0.0527 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7294 -1.6921 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7701 0.3701 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4544 -0.8809 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4905 2.1436 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1990 -2.5209 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2662 2.6086 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0396 -3.5999 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2013 3.3423 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0874 3.5749 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7912 -1.2749 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8556 -2.2169 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5742 2.1469 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6354 1.4589 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0715 -2.0477 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9131 -1.3590 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7593 1.1725 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8181 2.1379 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8773 -0.7762 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7714 0.9738 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7700 -0.0389 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3892 0.7866 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8175 0.0997 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1644 1.9751 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5949 -2.5332 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9672 2.8063 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9836 -4.5500 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0704 4.0893 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6439 4.5065 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 17 2 0 0 0 0 + 11 14 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 19 2 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 41 1 0 0 0 0 +M END +> +3827 + +> +0.6 + +> +2 +3 +1 +4 + +> +28 +1 -0.08 +10 0.03 +11 -0.05 +12 -0.14 +13 0.27 +14 -0.05 +15 0.2 +16 0.59 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.11 +21 -0.15 +22 -0.15 +3 -0.81 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.28 +40 0.15 +41 0.15 +5 0.14 +6 0.14 +7 0.27 +8 0.27 +9 0.02 + +> +1.2 + +> +6 +1 2 acceptor +1 3 cation +5 1 11 14 18 20 rings +6 10 12 17 19 21 22 rings +6 3 4 5 6 7 8 rings +7 9 10 11 12 14 15 16 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000EF300000002 + +> +73.0091 + +> +30.475 + +> +10382601 240 18188775070853214600 +10906281 52 17903892497408177116 +12035758 1 17902216828929222729 +12422481 6 18121466203854895832 +12553582 1 18337388232085824022 +12633257 1 18334289868838735979 +12644460 14 18263384575903065745 +12716301 132 16895657780736044082 +12788726 201 17613453142108595314 +13140716 1 18339361993202648771 +13681431 1 18193019052534025284 +14022347 108 17684935700249231853 +14223421 5 18334297604238099261 +14363568 33 18411139113260128456 +14790565 3 18412266160039803352 +14955137 171 18412271627326734834 +15279307 12 17832133201617189756 +15420108 30 18341604983711284452 +1601671 61 18412549777909106934 +16945 1 18200300027101935094 +17357779 13 17691386534853707029 +1813 80 18189906317962387018 +19591789 44 18338516460402725420 +20510252 161 17043449739815979334 +20600515 1 17535176753247819212 +20739085 24 18409165506857253752 +21330990 113 16756926888137637385 +21524375 3 17903363941352187493 +22182313 1 17123365608737511802 +2255824 54 18338245950060848509 +23419403 2 16907742590161666784 +23558518 356 16894274084039478812 +23559900 14 18338529564553810015 +2748010 2 17694471803568416262 +3380486 145 18052230952342201303 +3610482 184 16452092250568054908 +394222 165 18045788041800186817 +4409770 3 17326329922557199199 +5104073 3 18262821631056930961 +6287921 2 18342457079505864843 +6786 2 16965831219686781492 +7097593 13 18343019948292621195 +7364860 26 18412273834681579101 +81228 2 17544195973941922132 +9841814 1 18041574546170892835 + +> +445.75 +6.01 +4.47 +1.48 +9.19 +0.19 +-0.2 +-0.3 +-3.5 +-4.61 +1.88 +-0.43 +0.05 +-0.32 + +> +971.026 + +> +243.5 + +> +2 +5 +10 + +$$$$ +3826 + -OEChem-09031415243D + + 32 34 0 1 0 0 0 0 0999 V2000 + -4.5944 1.6943 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0057 1.7621 -0.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8162 -2.3545 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9658 -0.7134 0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2588 -0.2292 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.7181 -0.3010 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1799 -0.2786 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0966 -0.6898 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1018 -1.1450 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7643 -1.1233 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3638 -1.4107 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5900 1.1738 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4276 -1.2829 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4503 -0.1751 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0821 1.0190 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6908 -0.4242 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0277 2.0436 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6363 0.6006 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3046 1.8344 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1348 -0.8679 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0226 -1.2590 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0847 0.4916 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7724 0.7321 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6933 -0.9720 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4293 -1.2273 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2357 -1.7757 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8064 2.6152 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0983 1.2143 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9729 -1.3745 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7698 3.0046 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6309 0.4383 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0409 2.6323 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 13 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 31 1 0 0 0 0 + 19 32 1 0 0 0 0 +M END +> +3826 + +> +0.6 + +> +1 +6 +5 +2 +3 +7 +8 +4 + +> +26 +1 -0.65 +10 -0.15 +11 -0.15 +12 0.66 +13 0.57 +14 0.09 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +25 0.15 +26 0.15 +27 0.5 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +4 0.05 +5 0.24 +7 0.26 +8 -0.33 +9 -0.24 + +> +3.6 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 cation +3 1 2 12 anion +5 4 5 6 7 8 rings +5 4 8 9 10 11 rings +6 14 15 16 17 18 19 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000EF200000001 + +> +56.3545 + +> +40.907 + +> +10366900 7 17676210186224314374 +10498660 4 17346881160563784360 +11221954 11 18050857623955105605 +11370993 144 17313098627493807672 +11552529 35 17024318641578273490 +11640471 11 18202565081379991482 +11769659 78 8790881882806473991 +12236239 1 18202560705103904354 +12403814 3 18341896346393663883 +12633257 1 16660645193297975616 +12670546 177 13038900058244329192 +12892183 10 17530969106805092680 +13103583 49 12036591739886784541 +13583140 156 18334864887608086587 +13675066 3 18412263969505554130 +14178342 30 16443358567566885571 +14289901 80 18334576867064371635 +15238133 3 17895483514177945572 +15342168 16 18188215423961467044 +15653759 3 16226036825887678774 +15775835 57 18272370905647893252 +16752209 62 17417511627433058143 +18186145 218 18272381905528578270 +19049666 15 16734647707683882866 +193927 3 11025792064165689088 +19784866 240 9295293862787115585 +19862831 5 17346881143515686208 +19868273 293 17561083639531779158 +20645476 183 18059568109583421615 +20715895 44 17838334082553641433 +21033648 29 16951125046224175237 +21475661 188 17751068129289336333 +21524375 3 18271247239224531254 +21713013 43 11600007639141550457 +21756936 100 18047483498090187644 +21864079 5 18265336282099373924 +231179 274 18412549799378610310 +23227448 37 18410575132240048191 +23557571 272 15983964020652689710 +23559900 14 17532390680945939583 +27216 239 18260829328001961021 +2838139 119 18265038168493426325 +351380 180 18259701190385645085 +4028521 119 17418095442252797608 +4175511 318 17846497066861343933 +4409770 3 15245982325642700087 +465052 167 12036316939241473625 +474 4 18335699477083832666 +4921388 177 14692566667416629093 +633830 44 18409449215522822654 +76465 3 11963690949205115193 +77492 1 18130500929196300750 + +> +368.42 +8.4 +2.04 +1.42 +2.86 +0.29 +0.03 +5.32 +1.22 +0.26 +-0.39 +-1 +-0.33 +-0.62 + +> +816.464 + +> +199.4 + +> +2 +5 +10 + +$$$$ +3825 + -OEChem-09031415243D + + 33 34 0 1 0 0 0 0 0999 V2000 + 4.2053 -2.4798 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6049 1.7490 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1006 -2.1844 -0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3677 -0.2163 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1962 0.6219 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9730 0.4537 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0875 1.2422 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3236 1.5737 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8094 -0.0360 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0051 2.1893 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2280 2.3574 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3982 1.0621 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1365 -1.7109 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4077 0.1271 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1688 -0.6431 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6147 -0.0003 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1371 -1.5403 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5828 -0.8977 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3438 -1.6676 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2204 0.0558 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8578 -0.2823 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2689 1.7180 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9471 1.0252 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0696 -0.4438 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7594 -0.5452 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8452 2.8013 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3272 3.0986 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2438 -0.5766 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8257 0.5876 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9515 -2.1403 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5228 -0.9972 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0976 -2.3663 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0358 -3.4322 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 13 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 31 1 0 0 0 0 + 19 32 1 0 0 0 0 +M END +> +3825 + +> +0.6 + +> +1 +10 +11 +12 +2 +5 +3 +7 +8 +9 +6 +4 + +> +28 +1 -0.65 +10 -0.15 +11 -0.15 +12 0.4 +13 0.66 +14 0.09 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +21 0.15 +22 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.5 +4 0.2 +5 -0.14 +6 -0.15 +7 0.09 +8 -0.15 + +> +4 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 9 hydrophobe +3 1 3 13 anion +6 14 15 16 17 18 19 rings +6 5 6 7 8 10 11 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000EF100000001 + +> +58.8676 + +> +35.58 + +> +10042902 136 18201726145698139638 +10062212 137 18272936050904797679 +10618630 7 18412544288566460218 +11118852 30 18060140967889309918 +11578080 2 18270099301978416177 +116883 192 18187357680174590317 +12363563 72 17749388127071595144 +12403259 327 16773792576205715587 +12553582 1 18410016567158196325 +13083527 12 18114164364204011736 +13257819 101 15359106099789869260 +13544653 18 18341604923602620331 +13583140 156 17345455038501782416 +14178342 30 18198339559642322416 +1420 369 18412542106691782762 +14341114 328 17346026896348874248 +14787075 74 17558257989391182056 +14848160 33 17967810569773275186 +15099037 8 18411706456411251201 +15342816 4 17773318039972789653 +15375462 189 18201165472039863609 +17818456 19 18198353857720962769 +1813 80 18259984859805560636 +18186145 218 16081360895514192461 +19141452 34 18122910819629615096 +20291156 8 18411702066949373855 +20361792 2 18040721329189712372 +20626108 58 18189033434610529091 +20645477 70 17895761814867557257 +20671657 53 17676478449860601545 +20693207 138 16516263945114708361 +22079108 93 17773581897558382192 +2255824 54 18048322428981928277 +22646028 28 18412547617282256595 +23114952 82 16660937697629286308 +232386 152 17846218925011454365 +23402539 116 17823136731712974194 +23559900 14 17988921146003597432 +23598291 2 18262818275569529593 +4463277 69 18412823560314619238 +46194498 28 17459463523919009495 +5281201 14 16950558943621930981 +6442390 28 11599429369055946636 +6992083 37 18123768464442937817 +7064713 232 17775005635486701915 +77492 1 18269007529923210113 +7970288 3 18187365381067335162 + +> +373.4 +8.39 +2.54 +1.42 +3.39 +0.2 +0.18 +5.88 +1 +-1.85 +-0.79 +0.08 +-0.46 +-1.29 + +> +805.42 + +> +204 + +> +2 +5 +10 + +$$$$ +3822 + -OEChem-09031415243D + + 51 54 0 0 0 0 0 0 0999 V2000 + -8.2678 -2.3580 0.7787 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5326 0.7806 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7794 0.9137 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6852 0.1565 -2.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4291 1.0271 0.6053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1608 0.5849 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6695 -0.5883 -1.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2712 1.6854 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7541 0.8643 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1529 2.5014 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4547 0.1170 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8872 1.6763 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8216 0.3055 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9331 0.8080 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9149 1.2704 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0901 -0.0369 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0310 0.4697 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4524 0.0592 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9059 0.4069 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3014 -1.2309 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3078 -0.2338 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5885 -0.7421 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9889 -0.3841 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3844 -2.0220 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2314 -0.3919 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7919 -1.4113 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2283 -1.5985 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4335 -1.0601 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7135 -1.5689 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0170 2.4101 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4872 0.1452 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5576 1.5539 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8978 3.3322 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4838 2.9638 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0985 -0.3465 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6583 -0.6958 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0487 0.9400 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1621 2.4027 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6891 -0.4850 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1386 -0.1914 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0469 2.0559 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6812 1.7702 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7642 1.3520 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6492 -1.5746 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9100 -0.9751 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6486 -0.0534 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5702 -2.9682 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0348 -0.0040 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0218 -1.8126 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1526 -1.1841 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6499 -2.0885 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 17 2 0 0 0 0 + 4 18 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 45 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 44 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 26 2 0 0 0 0 + 23 27 2 0 0 0 0 + 23 46 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 48 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 49 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 50 1 0 0 0 0 + 29 51 1 0 0 0 0 +M END +> +3822 + +> +0.8 + +> +1 +121 +232 +83 +241 +266 +123 +132 +150 +279 +114 +44 +165 +173 +103 +238 +221 +82 +274 +237 +9 +46 +267 +196 +254 +294 +125 +216 +97 +162 +183 +217 +142 +20 +239 +288 +61 +181 +155 +128 +280 +175 +293 +289 +29 +4 +43 +151 +105 +193 +8 +240 +145 +27 +5 +242 +99 +96 +187 +185 +51 +203 +270 +167 +256 +226 +176 +261 +262 +102 +186 +104 +159 +129 +101 +260 +28 +26 +210 +282 +250 +33 +15 +276 +36 +154 +117 +54 +134 +164 +269 +253 +268 +191 +137 +23 +147 +119 +214 +110 +213 +21 +230 +53 +206 +258 +108 +130 +182 +224 +88 +192 +139 +49 +225 +287 +169 +67 +156 +13 +275 +220 +229 +292 +70 +86 +201 +197 +222 +127 +6 +209 +35 +153 +116 +93 +291 +235 +199 +223 +277 +90 +144 +215 +71 +25 +135 +189 +219 +40 +271 +245 +87 +30 +248 +272 +75 +120 +100 +16 +273 +278 +208 +259 +281 +263 +195 +34 +12 +283 +74 +244 +80 +290 +252 +94 +178 +190 +7 +55 +47 +171 +204 +200 +194 +212 +84 +234 +11 +231 +218 +98 +112 +141 +106 +78 +92 +58 +126 +168 +170 +233 +69 +14 +255 +143 +136 +264 +236 +89 +64 +72 +41 +85 +202 +38 +39 +91 +95 +228 +243 +118 +124 +157 +37 +60 +286 +122 +18 +246 +113 +285 +177 +265 +111 +160 +77 +198 +227 +257 +284 +184 +249 +131 +174 +158 +133 +50 +31 +251 +148 +48 +79 +172 +62 +188 +22 +166 +180 +42 +107 +45 +32 +205 +247 +24 +3 +56 +161 +146 +149 +63 +179 +211 +138 +19 +76 +68 +10 +17 +57 +65 +59 +73 +152 +2 +115 +81 +66 +163 +207 +109 +140 +52 + +> +36 +1 -0.19 +11 0.27 +12 0.27 +13 0.27 +14 0.42 +15 0.3 +16 0.09 +17 0.54 +18 0.69 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.09 +22 0.12 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 0.19 +28 -0.15 +29 -0.15 +3 -0.57 +4 -0.57 +43 0.15 +44 0.15 +45 0.37 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +50 0.15 +51 0.15 +6 -0.42 +7 -0.55 +8 0.06 + +> +6.2 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 7 donor +6 16 19 20 23 24 27 rings +6 21 22 25 26 28 29 rings +6 5 8 9 10 11 12 rings +6 6 7 17 18 21 22 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00000EEE00000001 + +> +66.8189 + +> +45.698 + +> +10 15 14979959176863131633 +10029044 110 10663283090181190035 +10066227 112 11602543113176767230 +10670039 82 15285351795647831837 +11135926 11 18336542730089695311 +11297750 10 13180815054850391768 +11386260 185 15213024890033823470 +11991303 11 15936979647125860235 +12166972 35 17749109997743208740 +12616971 3 15338826582488786408 +13668630 136 18261109664516880762 +13685833 64 18273213084653033968 +13782708 43 18342172250417905824 +14068700 675 18113902654165969293 +14251764 18 13183016324684186061 +14294032 229 17606676925494215861 +14556957 393 16298677083446712437 +14849402 71 15984241046665573816 +14931854 50 14056716837867713188 +15064986 266 14634864220793934885 +15183329 4 15285355102661976588 +15352257 5 18343302561024578739 +15419008 91 18270097063936451720 +15461852 350 18260831475875746020 +15510800 12 18339936973032853707 +1577012 14 15936402304325390469 +16110190 28 15769771377455228045 +16992779 147 16270217479551409776 +16994733 274 10519402136182341598 +190975 80 17060330859691093543 +19377110 9 14692573208657017362 +20105231 36 15841559566007628476 +2026 5 17970063349700153218 +21150785 3 15357699681987624992 +21424621 283 9511467727570475861 +21623969 137 16702304546396841932 +21781051 124 17968106364545913499 +221357 26 14779265302729520078 +23522609 53 18045816487611960661 +23559900 14 16371299920824574372 +23576562 1 13696169434410644394 +3004659 81 16732700558284774352 +3178227 256 16702296859228353626 +3383291 50 18341895220944258787 +397830 11 17917985105123119489 +4340502 62 16272206380242926236 +474113 269 12540959770247665056 +504579 68 15502376729169172499 +5104073 3 14620212204816941602 +5718773 13 18335420166385660210 +58083652 198 16701725117113361937 +59682541 52 14345785046322502488 +6009941 240 17845939524931651313 +6328613 192 9799400148629200386 +999808 66 18201718462017113463 + +> +556.98 +24.85 +1.92 +1.71 +0.72 +0.14 +0.35 +18.06 +-5.27 +-2.67 +0.09 +1.46 +-0.01 +0.64 + +> +1212.597 + +> +301.5 + +> +2 +5 +10 + +$$$$ +3784 + -OEChem-09031415243D + + 48 50 0 1 0 0 0 0 0999 V2000 + 2.6726 0.6347 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2526 -0.8355 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3398 2.2589 1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1394 -1.8581 -2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4538 0.8381 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0744 2.4888 -1.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3127 -0.8225 -1.8992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2104 -3.0392 -2.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4405 0.7015 0.8132 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5968 1.5991 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8738 0.9895 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1063 -0.7427 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2484 2.4270 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1249 1.8304 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0727 -1.3457 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9643 1.5576 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2005 -1.5862 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1913 3.3182 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9526 0.3450 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4867 2.1413 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2597 -2.7549 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5245 -2.9583 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5668 -3.5939 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0333 0.4762 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0664 0.0785 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7085 -0.5615 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2931 -1.5863 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3971 0.9269 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 3.1134 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1966 -1.1905 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8922 4.3661 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1735 3.0633 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2274 3.2339 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6984 3.2119 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2907 1.6009 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5286 1.8723 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7520 -3.5466 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8162 -4.6418 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5581 1.4299 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0465 -0.3345 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9083 0.9190 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3067 -0.6775 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7617 -0.6913 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6478 -0.2630 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2023 -1.5299 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4404 -2.5088 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2278 -1.0173 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0030 -1.8458 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 16 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 15 2 0 0 0 0 + 8 21 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 19 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 21 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 27 48 1 0 0 0 0 +M END +> +3784 + +> +0.8 + +> +4 +61 +43 +55 +25 +21 +29 +54 +49 +36 +58 +40 +22 +34 +27 +28 +30 +10 +20 +62 +42 +57 +23 +33 +52 +35 +19 +31 +45 +44 +56 +2 +24 +53 +51 +50 +41 +39 +60 +38 +18 +26 +32 +15 +17 +14 +12 +5 +59 +48 +37 +13 +6 +9 +47 +46 +7 +11 +16 +1 +8 +3 + +> +29 +1 -0.43 +10 -0.12 +11 -0.12 +12 -0.14 +13 -0.04 +14 -0.04 +15 0.29 +16 0.71 +17 -0.15 +18 0.14 +19 0.71 +2 -0.43 +20 0.14 +21 0.29 +22 -0.15 +23 -0.15 +24 0.28 +27 0.28 +29 0.4 +3 -0.57 +30 0.15 +37 0.15 +38 0.15 +4 0.24 +5 -0.57 +6 -0.6 +7 -0.41 +8 -0.41 +9 0.42 + +> +6.4 + +> +10 +1 3 acceptor +1 5 acceptor +1 6 cation +1 6 donor +1 7 acceptor +1 8 acceptor +3 24 25 26 hydrophobe +5 4 7 8 15 21 rings +6 12 15 17 21 22 23 rings +6 6 9 10 11 13 14 rings + +> +27 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000EC800000004 + +> +72.5298 + +> +50.92 + +> +10906281 52 18044094558008262221 +11578080 2 16446434828817472550 +12035759 4 17838008798260976895 +12422481 6 18057623133896927955 +12592029 89 18197478658906562301 +13140716 1 18334576858559384761 +14178342 30 18268167395686577793 +14251751 93 18271515468337387187 +16945 1 18271242703485800833 +19591789 44 18408039615471689602 +20691752 17 17898885502138764835 +20905425 154 17975692788544608252 +22182313 1 17899145923312767729 +23419403 2 17910415908152656647 +23559900 14 17467340132746259146 +2748010 2 17972607580587363633 +465052 167 17969236688257943307 +5265222 85 18336260168865956818 +59755656 215 18338522945898508817 +81228 2 17836625784579521704 + +> +511.36 +6.02 +4.15 +2.11 +1.55 +1.03 +0.7 +-1.15 +-2.6 +-0.02 +1.48 +-0.12 +0.72 +0.85 + +> +1096.586 + +> +284.4 + +> +2 +5 +10 + +$$$$ +3783 + -OEChem-09031415243D + + 45 46 0 1 0 0 0 0 0999 V2000 + -2.2886 1.8602 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5326 -0.6484 0.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5253 -0.9927 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1028 0.6430 0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2077 0.0078 0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3081 1.0918 0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1430 -0.3628 0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1500 -0.8251 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7078 0.5322 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5024 0.3290 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8634 -1.2585 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4954 0.9396 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1682 -0.3736 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7855 0.4244 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4582 -0.8888 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2669 -0.4898 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7555 -0.3309 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2120 0.9953 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5972 -1.3196 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4802 1.3250 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8655 -0.9901 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3070 0.3323 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4388 -0.6368 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1032 1.7890 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2277 -1.0017 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3042 1.2583 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1504 -1.1495 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7327 -0.2577 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5785 -1.7506 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6363 0.9656 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5413 0.9579 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0540 -1.9724 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6210 -0.6707 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7401 -1.8672 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1316 1.6502 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5606 -0.6856 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3856 2.2042 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4053 0.7430 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8288 -1.5983 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6090 1.7940 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2612 -2.3527 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8266 2.3535 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5094 -1.7631 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9408 -0.6087 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2950 0.5887 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 44 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 39 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 45 1 0 0 0 0 +M END +> +3783 + +> +0.8 + +> +1 +139 +84 +181 +63 +23 +183 +40 +136 +158 +86 +56 +112 +75 +9 +28 +89 +123 +134 +173 +128 +142 +12 +100 +178 +81 +2 +177 +126 +50 +69 +160 +129 +46 +66 +16 +115 +10 +127 +117 +6 +110 +113 +45 +103 +72 +145 +85 +131 +101 +168 +96 +124 +99 +104 +88 +157 +135 +74 +14 +138 +64 +166 +133 +77 +35 +71 +5 +13 +125 +151 +53 +78 +48 +179 +137 +97 +105 +162 +37 +159 +82 +19 +3 +68 +21 +30 +176 +108 +73 +8 +80 +147 +132 +65 +163 +144 +154 +49 +11 +98 +119 +62 +170 +94 +91 +153 +149 +148 +114 +27 +43 +164 +167 +34 +67 +171 +95 +143 +93 +25 +175 +52 +107 +39 +33 +22 +55 +76 +180 +118 +31 +106 +26 +122 +18 +146 +152 +61 +36 +109 +54 +102 +59 +57 +29 +42 +169 +17 +60 +41 +130 +172 +4 +7 +24 +90 +150 +20 +70 +141 +161 +32 +165 +92 +83 +15 +116 +51 +140 +58 +38 +174 +156 +44 +182 +155 +111 +47 +121 +87 +79 +120 + +> +32 +1 -0.68 +10 0.28 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.08 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.36 +20 -0.15 +21 -0.15 +22 -0.15 +26 0.36 +3 -0.53 +35 0.15 +36 0.15 +37 0.4 +38 0.15 +39 0.15 +4 -0.9 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.45 +45 0.15 +5 0.27 +6 0.42 +7 0.27 +9 -0.14 + +> +7 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 donor +1 4 cation +1 4 donor +6 17 18 19 20 21 22 rings +6 9 12 13 14 15 16 rings + +> +22 + +> +0 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000EC700000001 + +> +59.5197 + +> +40.599 + +> +10066227 49 18269557148736469158 +10087517 78 14345785020911538319 +10299344 5 16988846085499429278 +10595046 47 18271529702465524888 +10638233 991 17561366222863695584 +10968037 39 17967812756744929139 +11089746 13 13984665871006338700 +11101153 10 18412830204656367616 +11315181 36 18187368736158595601 +11524674 6 14045738244645886477 +12166972 35 16773797013249720456 +12236239 1 18410855438764335504 +125118 31 8430317948215702542 +12516196 113 17749106690401742573 +12616971 3 10951755379346665440 +12730499 353 18334017181882187610 +13288520 33 17561361782157173953 +13533116 47 16415484805842700790 +13631057 29 17822014263617247275 +13673619 4 16128653050571090457 +13685833 64 13973963208148106494 +14123256 10 17530965791227541843 +14251757 52 15068631517658817932 +14251764 18 14764623131898983954 +14251764 46 16486976198061619654 +14528608 73 17821727217592705688 +14933364 13 18334013886924560836 +15183329 4 17632577145787575574 +15348495 7 10807634710739558894 +15716309 27 16988843882434322893 +1577012 14 18341056212109708120 +15849732 13 18333731333742156966 +17093844 174 8646766686684002677 +18335252 98 18335145314491581090 +18681886 176 17967531319705668425 +19489759 90 16153426138693565901 +2026 5 16414092772898737134 +20281389 69 8935002568308898663 +20554085 129 15068612829534283424 +21095086 128 17988926677721073038 +21150785 3 18333168379493722350 +21267235 1 18202002149118070889 +21315759 40 16988846098505591927 +221357 26 18342738512245215232 +22224240 67 16153706539727843354 +2297311 6 17632296761368717177 +23035841 295 16272207496359384119 +23081809 10 18131354068577828592 +23198884 109 16917069974980771355 +23424782 7 18261677076862370379 +23522609 53 16772975720797459480 +23559900 14 17822007666357556353 +246663 6 17203611506020860559 +2767999 5 14634868652124017996 +300161 21 13045943499276908896 +34797466 226 18411704300759590404 +4325135 7 17967814959266787990 +4339292 15 13551486899832925385 +5207 217 18040998453306309322 +5486654 2 17240483610772044474 +59755656 215 18040997328230872282 +59755656 520 17676482878046256826 + +> +430.16 +21.98 +1.36 +1.17 +9.73 +0.06 +0 +-0.4 +-6.77 +0.29 +0.18 +-0.43 +-0.04 +0.5 + +> +896.912 + +> +245.4 + +> +2 +5 +10 + +$$$$ +3775 + -OEChem-09031415243D + + 59 60 0 0 0 0 0 0 0999 V2000 + -0.1974 0.6454 -2.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9729 -0.2165 0.3701 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.9060 -1.5082 -2.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7367 0.3276 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2031 0.5813 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1804 -1.6833 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5347 -0.4789 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8906 -0.1439 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8579 -0.0661 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0137 2.0328 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4387 -0.0394 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0279 -2.5025 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2630 -1.7633 -1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9923 -1.0000 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2786 1.3896 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6403 -0.2413 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2429 -0.8166 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8878 1.8899 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6614 -1.9401 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0127 2.0761 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2588 -1.6526 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2655 3.1955 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6772 -2.7761 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3903 3.3817 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9759 -2.6323 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0167 3.9414 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8525 0.3680 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5970 1.3534 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2652 0.5612 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0901 -2.0631 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4452 -0.4750 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5404 -1.4405 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0397 -0.6694 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7664 -0.6093 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7785 0.8923 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8853 2.6002 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1610 2.5278 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9950 2.2087 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3013 0.5744 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4728 -0.0275 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6955 -1.0323 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5362 -3.4254 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3922 -2.9798 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5293 -2.2639 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4074 -2.8167 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3533 -1.4601 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1207 -1.2464 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4923 -0.0929 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3275 1.3368 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6903 -2.1164 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3357 1.6746 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1943 -2.2858 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7767 -1.7171 -3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2685 -1.5465 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9799 3.6296 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4587 -3.5393 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9785 3.9618 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7665 -3.2844 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3126 4.9572 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 52 1 0 0 0 0 + 3 53 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 13 47 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 49 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 50 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 51 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 54 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 55 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 56 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 57 1 0 0 0 0 + 25 58 1 0 0 0 0 + 26 59 1 0 0 0 0 +M CHG 1 2 1 +M END +> +3775 + +> +0.8 + +> +1 +9 +10 +8 +4 +5 +7 +6 +3 +2 + +> +33 +1 -0.57 +14 -0.14 +15 -0.14 +16 0.57 +17 -0.15 +18 -0.15 +19 -0.15 +2 -1.01 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +3 -0.8 +4 0.5 +48 0.15 +49 0.15 +5 0.5 +50 0.15 +51 0.15 +52 0.37 +53 0.37 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.5 +8 0.5 +9 0.35 + +> +8 + +> +7 +1 1 acceptor +1 2 cation +1 3 donor +3 5 10 11 hydrophobe +3 6 12 13 hydrophobe +6 14 17 19 21 23 25 rings +6 15 18 20 22 24 26 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000EBF00000001 + +> +166.8898 + +> +35.52 + +> +10169797 241 16748212747323887299 +10366900 7 18341884221231424202 +10906281 52 18202013092885262205 +11578080 2 15981772552613487427 +12173636 292 18189893110974764829 +12403814 3 17917990615650114062 +12516196 113 18266742566029624627 +12553582 1 18198892802663764270 +12633257 1 17829321398535414362 +12788726 201 18335973208176499899 +12930653 34 18410575046462411242 +13004483 165 18408881862906409923 +13134695 92 18196371653267405421 +13149001 5 17194071915320360855 +133893 2 15938410128579485588 +13544653 18 18115030843316435635 +14081887 123 18335421274503248474 +14178342 30 18261105224027164034 +14223421 5 18411984663244637210 +14468879 13 17773018779188274900 +14787075 74 18119248621312297322 +14955137 171 17694523815031371195 +15131766 46 16341998018107561600 +16945 1 18259705592742824359 +17349148 13 13695853836451010114 +17980427 23 17702405007959766003 +20510252 161 18408882927931230947 +20600515 1 17751085923069824202 +21033650 10 14057826163928822846 +21524375 3 17624121707711743377 +22182313 1 17845943922824668326 +22907989 373 18202281364246314317 +23227448 37 18337953376878614948 +23419403 2 17465916651988027037 +23557571 272 18410293614297872656 +23558518 356 18336834065377205715 +23559900 14 18337386054880322018 +23598288 3 18271515395433609014 +283562 15 18334576858215857354 +3380486 145 18201442519253744311 +3493558 16 17967810608924289261 +35225 105 17905360375458365627 +3886686 26 17757518921333989578 +392239 28 18265054819896282738 +4340502 62 17764033467910742473 +474 4 17481986727097788105 +497634 4 18040152916559818606 +5104073 3 18339069399235779834 +6004065 56 18051404369271290587 +81228 2 18262248745952557657 +9709674 26 18340486664754158462 +9981440 41 17700957865193458990 + +> +519.24 +7.92 +4.13 +1.8 +7.58 +2.96 +-0.8 +-2.6 +1.6 +-4.23 +1.27 +-0.21 +-0.25 +1.04 + +> +1092.097 + +> +293.3 + +> +2 +5 +10 + +$$$$ +3762 + -OEChem-09031415243D + + 38 38 0 1 0 0 0 0 0999 V2000 + -1.0291 0.6132 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3650 -2.0850 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8110 0.1895 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0053 0.3099 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5799 0.4809 -0.3778 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7267 -0.0676 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2996 1.9634 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2986 -1.0819 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7625 -0.0012 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1641 2.5081 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9619 -1.9587 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7680 -1.2209 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3794 -1.0829 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4624 1.1385 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7480 -1.0225 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8312 1.1988 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4740 0.1183 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3235 -0.0595 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9056 -1.1278 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2570 2.0901 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4513 2.5854 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2642 0.8992 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7774 -1.4586 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8604 3.5317 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0556 1.9005 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2228 2.5356 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3833 -2.9622 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3836 -1.5550 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8854 -2.0983 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0054 -0.6127 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0112 -2.2613 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4278 -0.9058 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8103 -1.9689 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9812 1.9917 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9540 0.4208 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3845 2.0940 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7073 -2.7825 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1448 1.0512 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 35 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 38 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 +M END +> +3762 + +> +0.6 + +> +4 +45 +56 +30 +33 +39 +54 +52 +35 +46 +13 +15 +42 +41 +49 +36 +50 +32 +2 +51 +26 +47 +20 +53 +44 +17 +31 +38 +24 +48 +3 +40 +9 +29 +27 +43 +22 +11 +25 +16 +1 +55 +37 +12 +34 +7 +21 +28 +6 +19 +18 +14 +10 +23 +5 +8 + +> +20 +1 -0.68 +13 -0.15 +14 -0.15 +15 0.08 +16 -0.15 +17 0.08 +2 -0.53 +22 0.36 +3 -0.53 +33 0.15 +34 0.15 +35 0.4 +36 0.15 +37 0.45 +38 0.45 +4 -0.9 +5 0.27 +6 0.42 +8 0.27 +9 -0.14 + +> +5 + +> +9 +1 1 acceptor +1 1 donor +1 10 hydrophobe +1 2 donor +1 3 donor +1 4 cation +1 4 donor +3 8 11 12 hydrophobe +6 9 13 14 15 16 17 rings + +> +17 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +00000EB200000004 + +> +33.6667 + +> +45.677 + +> +11759241 127 18260830453272921660 +12403259 415 18271795861710580240 +12932764 1 18188210875348292954 +13705890 14 18271804588883184562 +15375462 189 17632013156061905643 +16945 1 17917130784667133656 +17357779 13 18189878955242722389 +17834074 16 18343584044659425535 +17844478 74 18410853278532799229 +1813 80 18187652457160368717 +18186145 218 18265336101625812144 +18522851 268 18410569570120431980 +187816 3 16950562216260299355 +19141452 34 18271527598032055823 +192875 21 16732987543767524420 +19433438 38 18408882915304804614 +200 152 17989490735818027258 +20645477 70 17988075591264984119 +20871999 31 18114450224405206775 +21501502 16 17750502980174898536 +21524375 3 16811787102615660293 +21713013 43 18340211795357761854 +22802520 49 18268136583211374796 +23402539 116 17749101201538812020 +23557571 272 18260545623731651501 +23559900 14 18051120399161070338 +2871803 45 18335414669075746519 +3268164 11 17749102279485907077 +58051976 100 18192715540249196767 +6049 1 18411692158449467293 +81228 2 17967816024883160753 +83771 10 18272652385083134067 + +> +327.26 +7.91 +2.19 +1.28 +0.86 +0.7 +0.1 +-3.12 +-0.66 +-1.22 +-1.15 +-0.49 +0.35 +1.2 + +> +662.336 + +> +192.2 + +> +2 +5 +10 + +$$$$ +3759 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + 4.4542 1.2027 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2058 -1.7312 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8024 0.1314 0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5245 0.4594 0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0818 1.1503 -0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6165 0.5282 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0686 0.2620 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6150 -0.9653 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8803 1.2404 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8550 -0.1234 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4756 -0.5508 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9728 -1.2144 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2382 0.9914 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9782 -0.9310 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9767 -0.0428 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7845 -0.2360 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4266 -0.1708 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2785 -0.0078 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4747 1.5957 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0949 0.6604 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9933 -1.7368 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4668 2.2003 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7630 1.4308 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0744 -1.9932 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3983 -2.1702 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8702 1.7529 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8418 -0.4300 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9667 0.4478 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7525 -1.2075 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7111 0.1494 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 24 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 +M END +> +3759 + +> +0.6 + +> +1 +52 +49 +4 +6 +21 +43 +12 +45 +7 +29 +32 +30 +39 +42 +31 +41 +27 +25 +11 +8 +2 +33 +24 +51 +3 +28 +36 +34 +26 +5 +35 +40 +46 +19 +13 +44 +38 +48 +16 +14 +23 +15 +22 +20 +37 +47 +50 +10 +9 +17 +18 + +> +25 +1 -0.02 +10 0.2 +11 0.72 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.04 +16 -0.15 +17 0.18 +2 -0.57 +20 0.36 +21 0.15 +22 0.15 +23 0.37 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.64 +4 -0.42 +5 -0.41 +6 0.41 +7 -0.14 +8 -0.15 +9 -0.15 + +> +5 + +> +6 +1 2 acceptor +1 3 donor +1 4 donor +1 5 acceptor +5 1 5 10 14 15 rings +6 7 8 9 12 13 16 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000EAF00000001 + +> +26.1811 + +> +31.933 + +> +10595046 47 18411699897953868612 +10912923 1 18335416846597363473 +10968037 39 18335420175861733727 +11287383 113 18409450301479388360 +11315181 36 17917713517756846209 +12091667 2 17967816033293396425 +12107183 9 17619631280959540833 +12236239 1 18272371966483813736 +13167823 11 18411979144027376839 +13288520 33 18272931644436799783 +13533116 47 16588012482239004736 +14123238 8 17603586322349709425 +14123256 10 18040997353815806247 +1420 363 17676492743659260915 +14528608 73 18335702766775690820 +17834072 33 18341893008797802021 +17834076 25 18040436589831862082 +17844677 252 17418376917335211617 +19489759 90 15482673468621269899 +200 152 18413951680645622753 +20645477 70 18336265627089180514 +21054139 6 18336259132465723583 +21150785 3 18343311375404661972 +21267235 1 18341334478977638515 +21709351 56 18334852822775881541 +2297311 6 17775289365727145417 +23035841 295 18272652337485195715 +23402539 116 18412260631778083340 +23402655 69 18410290268238878192 +23536379 177 18202284688808762568 +23559900 14 18060128886056336609 +26918003 58 11672059757122237863 +300161 21 18335412448914861765 +3004659 81 18271528611596813038 +314173 85 13901913318717116130 +3545911 37 16877946035813421410 +4214541 1 18343019978420728121 +42788 4 18412826884513797868 +4325135 7 18407759235627132887 +4990 188 18131355202327888230 +542803 24 18113617876327050769 +54446538 1 18413388739287806829 +59755656 520 17603584149139183794 +7062679 117 18335984250775138451 +7495541 125 17703505592543544536 +77779 3 18413106147972617761 + +> +323.17 +15.92 +1.28 +0.75 +4.36 +0.11 +0.01 +-0.06 +1.52 +-0.55 +-0.03 +-0.15 +0.06 +-0.7 + +> +682.232 + +> +182.2 + +> +2 +5 +10 + +$$$$ +3748 + -OEChem-09031415243D + + 26 26 0 0 0 0 0 0 0999 V2000 + 0.4455 -1.6818 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4356 0.2441 0.7427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1005 0.5047 0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8265 0.4888 -0.4277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2697 0.5397 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8817 -0.3758 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7346 0.3642 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1821 -0.5261 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2197 -0.1709 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0578 -1.1517 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6375 1.1277 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3548 -0.7701 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9533 1.4072 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1299 1.5828 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6897 0.8465 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5632 -0.2307 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9363 -1.4330 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8714 -0.1735 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0140 1.0364 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3845 0.5932 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9487 -0.6628 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8691 1.4416 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7434 -2.1789 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0194 1.9219 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0713 -1.4908 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3547 2.4088 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 12 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 26 1 0 0 0 0 +M END +> +3748 + +> +0.6 + +> +1 +11 +12 +6 +5 +9 +10 +8 +2 +3 +4 +7 + +> +17 +1 -0.57 +10 -0.15 +11 -0.15 +12 0.16 +13 0.16 +15 0.36 +2 -0.64 +22 0.37 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +3 -0.42 +4 -0.62 +5 0.27 +8 0.54 +9 0.09 + +> +4 + +> +6 +1 1 acceptor +1 2 donor +1 3 donor +1 4 acceptor +3 5 6 7 hydrophobe +6 4 9 10 11 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000EA400000001 + +> +22.9984 + +> +31.916 + +> +114248 4 17704070715892822660 +12251169 10 8286199444250318986 +13705890 14 17275387599301516542 +14943859 89 18408042909563672000 +14993402 34 17821725069750381060 +15775835 57 18187363212065683944 +18186145 218 18271254845669322824 +19107657 47 15791724209377395012 +1986462 14 18272370879872756341 +200 152 15698004024474716680 +20201158 50 17632583759899944310 +20279233 1 17704075101128168078 +20281407 28 14476958969459119811 +20300324 65 18342737450728481133 +20361792 2 13326850015580338907 +20645476 183 17967530211519982827 +20645477 56 18272936003180226561 +20645477 70 16988289677134647734 +20671657 53 16056891217008968456 +20871999 31 18131058373228268615 +21501925 9 9078818680874365761 +22169311 14 12107786319805728660 +22485316 2 15052013459264996325 +23402539 116 18411411822229680644 +23557571 272 18131074865200986813 +23559900 14 18343580764153607768 +2748010 2 17906157805104335539 +449060 50 12396299257682137594 +57096353 35 18336252514295173431 +57812782 119 17846500344005851628 + +> +246.72 +7.8 +1.3 +0.98 +4.87 +0.05 +0.17 +-1.28 +1.88 +-0.86 +-0.1 +0.53 +0.2 +0.06 + +> +501.072 + +> +142.9 + +> +2 +5 +10 + +$$$$ +3742 + -OEChem-09031415243D + + 64 65 0 0 0 0 0 0 0999 V2000 + -4.4978 2.7657 2.0059 I 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6282 -1.4936 -1.0461 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5256 -1.6748 -0.9492 I 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8711 2.8437 -1.2503 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5180 -1.3721 2.4840 I 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0905 -2.1614 0.1160 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5434 0.5973 1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0298 1.4535 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5697 -2.3931 -2.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6769 2.6106 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3372 0.3914 -2.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9292 -3.7641 1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9923 0.9512 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8533 -2.8674 2.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9494 1.0864 0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4576 1.8986 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8246 1.3079 0.7145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2595 1.5053 -0.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6179 -3.7114 -0.9467 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7461 0.4735 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3316 0.4018 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5283 1.0113 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5705 -1.2834 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7671 -0.6739 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3526 -0.7455 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0008 0.5325 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0536 0.9663 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2058 0.2207 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1863 2.5262 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0465 0.9850 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1144 -0.6843 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2737 -1.4486 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3194 -0.9960 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9492 1.7037 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6446 0.5804 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5932 -2.4886 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5822 2.1105 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3020 0.6951 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3868 2.0702 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8451 2.6372 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3927 -2.7256 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5896 1.1454 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6186 -4.9875 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1815 3.5076 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0846 2.6774 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9246 2.1397 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4064 1.2454 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6532 0.2598 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0899 -0.2463 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7305 1.4084 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1677 1.7120 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6191 3.0182 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0992 2.2760 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9570 3.1931 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4995 3.3146 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5614 1.8222 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6559 -3.7145 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3545 0.1696 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4254 1.5881 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6558 -5.3060 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0870 -5.7104 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1339 -4.9062 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0099 -4.6182 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7645 0.3603 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 27 2 0 0 0 0 + 8 34 2 0 0 0 0 + 9 36 2 0 0 0 0 + 10 37 2 0 0 0 0 + 11 38 2 0 0 0 0 + 12 41 1 0 0 0 0 + 12 63 1 0 0 0 0 + 13 42 1 0 0 0 0 + 13 64 1 0 0 0 0 + 14 41 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 46 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 51 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 57 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 24 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 25 1 0 0 0 0 + 21 27 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 36 1 0 0 0 0 + 26 30 2 0 0 0 0 + 26 31 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 33 2 0 0 0 0 + 28 38 1 0 0 0 0 + 29 34 1 0 0 0 0 + 29 44 1 0 0 0 0 + 29 45 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 33 1 0 0 0 0 + 32 41 1 0 0 0 0 + 35 48 1 0 0 0 0 + 35 49 1 0 0 0 0 + 35 50 1 0 0 0 0 + 37 40 1 0 0 0 0 + 39 42 1 0 0 0 0 + 39 52 1 0 0 0 0 + 39 53 1 0 0 0 0 + 40 54 1 0 0 0 0 + 40 55 1 0 0 0 0 + 40 56 1 0 0 0 0 + 42 58 1 0 0 0 0 + 42 59 1 0 0 0 0 + 43 60 1 0 0 0 0 + 43 61 1 0 0 0 0 + 43 62 1 0 0 0 0 +M END +> +3742 + +> +1.4 + +> +9 +76 +18 +55 +68 +75 +62 +47 +56 +59 +45 +25 +36 +29 +51 +14 +38 +65 +5 +60 +23 +42 +44 +69 +27 +64 +35 +10 +41 +66 +43 +19 +61 +71 +73 +49 +34 +46 +15 +39 +30 +6 +28 +67 +72 +20 +1 +50 +22 +12 +8 +21 +26 +48 +74 +7 +63 +3 +16 +32 +37 +24 +70 +40 +17 +2 +58 +33 +52 +53 +31 +57 +4 +13 +11 +54 + +> +49 +1 -0.08 +10 -0.57 +11 -0.57 +12 -0.65 +13 -0.68 +14 -0.57 +15 -0.48 +16 -0.73 +17 -0.55 +18 -0.73 +19 -0.73 +2 -0.08 +20 0.12 +21 0.09 +22 0.08 +23 0.09 +24 0.08 +25 0.08 +26 0.12 +27 0.54 +28 0.09 +29 0.36 +3 -0.08 +30 0.08 +31 0.08 +32 0.09 +33 0.08 +34 0.57 +35 0.3 +36 0.54 +37 0.57 +38 0.54 +39 0.3 +4 -0.08 +40 0.06 +41 0.63 +42 0.28 +43 0.3 +46 0.37 +47 0.37 +5 -0.08 +51 0.37 +57 0.37 +6 -0.08 +63 0.5 +64 0.4 +7 -0.57 +8 -0.57 +9 -0.57 + +> +15 + +> +22 +1 1 hydrophobe +1 10 acceptor +1 11 acceptor +1 12 acceptor +1 13 acceptor +1 13 donor +1 14 acceptor +1 16 donor +1 17 donor +1 18 donor +1 19 donor +1 2 hydrophobe +1 3 hydrophobe +1 4 hydrophobe +1 5 hydrophobe +1 6 hydrophobe +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 12 14 41 anion +6 20 21 22 23 24 25 rings +6 26 28 30 31 32 33 rings + +> +43 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +16 + +> +00000E9E00000009 + +> +187.7452 + +> +111.718 + +> +10622 236 18269260408902253767 +11135926 11 17894348912862260458 +117089 54 17979917443285700247 +12144603 126 18410016524177400808 +13782708 43 16271355439615817591 +13811026 1 17967538951862508424 +13947947 19 18342734109681677623 +14394314 77 18408606967735499237 +15001296 14 18340197604543046898 +15064981 113 18056748846576223245 +15183329 4 18343585110249333977 +15276724 80 18040714728121014757 +15328829 1 18336840731193368493 +1577012 14 18410290303083893819 +19304144 158 12396564248505956891 +21772528 278 17603591833236778699 +21781055 127 17631180693681486177 +23516275 137 18196678227263880979 +23522609 53 18194710114714904112 +23559900 14 17489303144400573913 +335507 130 17967817162901821228 +3383291 50 16630234888777241047 +44802255 64 18408321061301475237 +4625314 4 18272650186424420972 +49967989 163 17988937681675101101 +5085150 59 17703498944820621343 +6691757 9 17703801314844453059 + +> +884.67 +28.57 +4.44 +2.26 +17.49 +3.35 +-0.64 +-6.54 +7.18 +-3.56 +0.82 +0.31 +0.97 +-7.38 + +> +1736.582 + +> +546.7 + +> +2 +5 +10 + +$$$$ +3741 + -OEChem-09031415243D + + 57 57 0 1 0 0 0 0 0999 V2000 + -2.9336 -1.6489 -1.0025 I 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9561 -1.5564 0.5964 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1518 3.6753 0.0917 I 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7540 0.9654 -1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8746 0.4888 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9188 -4.8191 -2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5347 1.8744 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7251 1.9135 -1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2365 -4.6689 0.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9367 1.6139 0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0973 1.1725 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9725 -3.7030 3.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0435 -2.6335 -0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1529 1.9990 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3501 1.7578 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0004 -1.2339 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1019 0.8725 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2298 0.8359 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1869 -0.5561 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1448 -0.5195 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4012 -3.3087 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0854 1.5502 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3873 2.7212 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6214 2.4178 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3031 1.6220 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4940 1.5574 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5870 1.7993 -0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.7625 1.4520 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.2553 -3.4345 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6404 -4.1718 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8892 2.5559 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1095 2.1487 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6654 -2.7392 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4466 -3.9402 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5374 -2.5622 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5343 3.3330 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2672 3.3913 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8052 2.9173 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5478 3.1853 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4057 1.1265 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5423 0.8884 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9043 1.7475 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0798 1.4173 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5292 -3.5924 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5393 -4.9474 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8134 3.1998 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1561 3.1608 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4111 2.6369 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0760 2.8887 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1569 -2.1207 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5522 -2.1242 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9209 0.4810 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0127 0.0454 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7148 -5.3618 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7513 2.1234 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9422 1.6440 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2117 -3.2211 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 52 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 53 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 54 1 0 0 0 0 + 7 25 2 0 0 0 0 + 8 26 2 0 0 0 0 + 9 29 2 0 0 0 0 + 10 31 1 0 0 0 0 + 10 55 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 56 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 57 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 26 1 0 0 0 0 + 21 30 1 0 0 0 0 + 21 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 36 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 40 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 41 1 0 0 0 0 + 29 33 1 0 0 0 0 + 30 44 1 0 0 0 0 + 30 45 1 0 0 0 0 + 31 46 1 0 0 0 0 + 31 47 1 0 0 0 0 + 32 48 1 0 0 0 0 + 32 49 1 0 0 0 0 + 33 50 1 0 0 0 0 + 33 51 1 0 0 0 0 +M END +> +3741 + +> +1.2 + +> +1 +35 +26 +21 +30 +6 +39 +13 +34 +42 +41 +29 +4 +18 +32 +23 +5 +2 +38 +37 +40 +9 +36 +27 +8 +20 +22 +28 +3 +31 +11 +33 +25 +10 +16 +24 +7 +14 +19 +17 +12 +15 + +> +41 +1 -0.08 +10 -0.68 +11 -0.68 +12 -0.68 +13 -0.48 +14 -0.73 +15 -0.73 +16 0.12 +17 0.09 +18 0.09 +19 0.08 +2 -0.08 +20 0.08 +21 0.3 +22 0.08 +23 0.3 +24 0.3 +25 0.54 +26 0.54 +27 0.28 +28 0.28 +29 0.57 +3 -0.08 +30 0.28 +31 0.28 +32 0.28 +33 0.34 +4 -0.68 +42 0.37 +43 0.37 +5 -0.68 +52 0.4 +53 0.4 +54 0.4 +55 0.4 +56 0.4 +57 0.4 +6 -0.68 +7 -0.57 +8 -0.57 +9 -0.57 + +> +15 + +> +21 +1 1 hydrophobe +1 10 acceptor +1 10 donor +1 11 acceptor +1 11 donor +1 12 acceptor +1 12 donor +1 14 donor +1 15 donor +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 7 acceptor +1 8 acceptor +1 9 acceptor +6 16 17 18 19 20 22 rings + +> +33 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000E9D00000001 + +> +115.4624 + +> +106.623 + +> +10165383 225 18410854369212652925 +102385 1 17761489192928561557 +11991303 11 18041002894339384182 +12160290 23 17831550408772448996 +12597179 24 18409736165902314442 +13140716 1 18339346492475507313 +13692114 37 18270669995334806938 +14790565 3 18411140195012086528 +14866123 147 18265334095585999715 +15064986 266 18191309476106330180 +15131766 46 15215013984579404412 +15927050 60 18410571811993698490 +22224240 67 18408039628663046441 +23559900 14 17768803175205610977 +3411729 13 18338514132609675961 +350125 39 18410851070729938901 +4058900 60 18262242118861017001 +4408954 64 16375536485323888515 +59755656 520 18260823842970261776 +6669772 16 18271811194168379198 +6673363 416 17257654418541933866 + +> +647.16 +13.98 +6.32 +1.67 +3.08 +7.17 +0.51 +-18.36 +-0.73 +-2.46 +-0.42 +0.01 +2.43 +1.27 + +> +1257.784 + +> +399.3 + +> +2 +5 +10 + +$$$$ +3739 + -OEChem-09031415243D + + 48 49 0 0 0 0 0 0 0999 V2000 + 3.5657 0.3083 -2.6174 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9849 1.3595 -1.5839 I 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7423 -1.5392 2.9286 I 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0109 -3.1244 1.2854 I 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2987 4.1536 2.1429 I 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3693 2.3411 1.1660 I 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9805 -2.9181 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8090 -3.1819 -1.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7798 3.7344 -1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0027 3.7243 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9843 3.3715 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0685 3.4021 -1.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5181 -1.6253 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6873 -1.5731 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4257 -4.6891 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1363 -3.8585 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6526 -3.9843 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4570 -3.4437 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1376 -2.7976 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7943 -2.7305 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7027 -0.3193 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7247 -0.6719 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1536 0.7057 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6555 0.6650 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4302 -0.0592 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8206 -1.1285 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3322 1.9910 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6822 1.5456 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6087 1.2262 2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8475 -0.2480 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0598 2.2512 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7782 1.0890 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8043 3.0741 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6204 2.9500 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2272 -5.5888 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6681 -5.0346 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2975 -2.9786 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6112 -4.4601 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4674 -3.6787 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4837 -4.6995 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2222 -2.7764 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6138 -4.3294 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1881 -1.6387 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7608 -1.1495 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3951 1.4292 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7027 -0.6045 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1000 4.4592 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9635 4.6651 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 20 2 0 0 0 0 + 9 33 1 0 0 0 0 + 9 47 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 48 1 0 0 0 0 + 11 33 2 0 0 0 0 + 12 34 2 0 0 0 0 + 13 19 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 43 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 24 1 0 0 0 0 + 22 26 2 0 0 0 0 + 23 27 2 0 0 0 0 + 24 28 2 0 0 0 0 + 25 29 1 0 0 0 0 + 26 30 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 33 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 34 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 45 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 46 1 0 0 0 0 +M END +> +3739 + +> +1 + +> +3 +39 +254 +223 +161 +27 +224 +194 +102 +256 +128 +158 +55 +143 +88 +24 +17 +12 +96 +155 +1 +216 +198 +193 +75 +260 +28 +108 +252 +180 +40 +134 +215 +245 +187 +191 +94 +176 +185 +181 +47 +22 +7 +20 +160 +82 +72 +240 +46 +2 +197 +251 +157 +100 +220 +8 +218 +44 +131 +29 +105 +151 +178 +154 +208 +74 +247 +213 +164 +118 +133 +239 +30 +225 +114 +206 +231 +127 +45 +62 +233 +51 +173 +50 +87 +31 +130 +150 +9 +262 +84 +221 +228 +190 +99 +214 +222 +146 +33 +95 +129 +192 +186 +139 +204 +136 +58 +69 +212 +165 +59 +232 +25 +11 +93 +210 +19 +26 +189 +140 +81 +261 +229 +61 +217 +92 +115 +122 +152 +265 +149 +159 +144 +163 +35 +14 +48 +60 +132 +153 +4 +234 +123 +5 +37 +166 +219 +207 +248 +156 +264 +201 +90 +172 +211 +57 +244 +89 +141 +13 +230 +79 +183 +184 +21 +16 +66 +170 +78 +124 +97 +168 +259 +67 +182 +49 +196 +148 +68 +64 +137 +255 +76 +109 +117 +250 +249 +177 +195 +53 +126 +258 +167 +138 +145 +113 +112 +267 +18 +205 +70 +243 +73 +241 +111 +171 +80 +107 +23 +226 +56 +54 +121 +188 +242 +203 +199 +175 +86 +120 +209 +253 +227 +135 +235 +119 +174 +42 +85 +179 +91 +266 +238 +202 +32 +77 +38 +263 +63 +257 +104 +15 +162 +43 +6 +103 +237 +41 +52 +147 +142 +106 +246 +36 +65 +98 +10 +83 +169 +236 +101 +71 +200 +34 +116 +125 +110 + +> +38 +1 -0.08 +10 -0.65 +11 -0.57 +12 -0.57 +13 -0.55 +14 -0.55 +17 0.06 +18 0.06 +19 0.57 +2 -0.08 +20 0.57 +21 0.12 +22 0.12 +23 0.08 +24 0.08 +25 0.08 +26 0.08 +27 0.09 +28 0.09 +29 -0.15 +3 -0.08 +30 -0.15 +31 0.08 +32 0.08 +33 0.63 +34 0.63 +4 -0.08 +43 0.37 +44 0.37 +45 0.15 +46 0.15 +47 0.5 +48 0.5 +5 -0.08 +6 -0.08 +7 -0.57 +8 -0.57 +9 -0.65 + +> +11 + +> +19 +1 1 hydrophobe +1 10 acceptor +1 11 acceptor +1 12 acceptor +1 13 donor +1 14 donor +1 2 hydrophobe +1 3 hydrophobe +1 4 hydrophobe +1 5 hydrophobe +1 6 hydrophobe +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 10 12 34 anion +3 9 11 33 anion +4 15 16 17 18 hydrophobe +6 21 23 25 27 29 31 rings +6 22 24 26 28 30 32 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000E9B00000003 + +> +137.6757 + +> +96.544 + +> +10439779 11 18124584284848388315 +10670039 82 18123469651157805572 +10842077 115 18266433508456479877 +11059048 146 18267868457193038590 +12788726 201 17980751959361588447 +12925494 130 17548413709954261361 +13617811 41 17978505666075804343 +14068700 686 18267594683451827523 +144659 178 17620199732803523596 +150020 26 18194397792833673311 +151778 21 18412829062099127299 +161222 10 17757278445882743564 +16992727 255 18265073409205680660 +17921350 177 17680973103160563910 +19311894 1 17473547331652806214 +20764821 26 18270663321018984415 +21133410 127 18040720255243083812 +23559900 14 18120091685075276861 +469060 322 17618505823319376523 +46939830 39 17975426724243119022 +50150288 127 15222646896639791630 +50677037 204 17257652747028639004 +508180 173 18268733687567536738 +5252454 2 18201723997971378315 +550186 7 17407952654325690428 +550186 83 17611176062333125714 +5776283 40 18264791946866192038 +581034 39 18266732679041035976 +6287921 2 18408602586683688702 + +> +726.14 +11.65 +7.08 +2.45 +10.31 +2.18 +0.53 +-9.3 +1.54 +-2.17 +-0.02 +-2.23 +-0.56 +0.3 + +> +1403.05 + +> +454.6 + +> +2 +5 +10 + +$$$$ +3735 + -OEChem-09031415243D + + 29 29 0 1 0 0 0 0 0999 V2000 + 0.6282 3.1703 0.3943 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5293 -2.7957 1.0462 I 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 -1.0803 -0.7890 I 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7041 -1.4188 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4337 -1.4722 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4542 1.8487 -0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0478 0.5273 -0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.0457 0.4556 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2753 1.3654 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3596 0.1225 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4801 -0.8813 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3212 1.4435 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2441 1.1408 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7514 -1.2093 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5400 0.8225 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0472 -1.5274 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9415 -0.5116 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5990 0.9972 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4012 -0.2449 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0608 1.3851 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9547 2.3840 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7436 0.9499 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8817 1.8236 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1228 2.1283 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7816 0.4740 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3602 -2.5681 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9969 -2.3227 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3919 1.6104 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1662 2.8169 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 15 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 +M END +> +3735 + +> +0.6 + +> +1 +2 +28 +25 +23 +16 +5 +10 +6 +20 +3 +19 +26 +24 +18 +8 +14 +7 +9 +21 +17 +12 +13 +27 +4 +11 +22 +15 + +> +19 +1 -0.08 +10 -0.14 +11 0.66 +13 0.08 +14 0.08 +15 0.1 +16 -0.15 +17 0.08 +2 -0.08 +26 0.15 +27 0.5 +28 0.4 +29 0.4 +3 -0.08 +4 -0.65 +5 -0.57 +6 -0.9 +7 0.06 +8 0.14 + +> +4 + +> +10 +1 1 hydrophobe +1 12 hydrophobe +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 5 acceptor +1 6 cation +1 6 donor +3 4 5 11 anion +6 10 13 14 15 16 17 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E9700000001 + +> +67.9869 + +> +50.804 + +> +10062212 137 18412819166748048698 +10756046 5 18342731970466321261 +10967382 1 18337953359592757185 +11401426 45 18411417276906581778 +11680986 33 18196376046781572464 +116883 192 18127700327198913716 +12788726 201 18195251014537517776 +13140716 1 18338229371360446768 +14911166 2 18336274440340485662 +14993402 34 18200308810552888853 +15196674 1 18411139155872087308 +15775835 57 18335140856251762959 +16945 1 18122901190291624194 +18186145 218 18261106366103206342 +19862831 5 18272929401709640149 +20645476 183 18339919325439242807 +20871999 31 18410014333780607062 +21029758 11 18341616971777403864 +21267235 1 18341341019511366259 +21634736 98 18413673504652266172 +221490 88 18266466579772853994 +22802520 49 17978512258138167843 +2334 1 18410290336942427001 +23402539 116 18410854322711090142 +23402655 69 18337675221979825660 +23419403 2 15160906174877121695 +23557571 272 17630887097816188784 +23558518 356 17827916552828539825 +23559900 14 18342177761599314256 +25 1 18188207594109524611 +2748010 2 18195544786089875754 +2871803 45 18337099181404189367 +3060560 45 18335696083743261783 +3084891 72 18337675200763686002 +34934 24 18339916000791203048 +7832392 63 18412821365665692201 +81228 2 18126584344440246328 +90525 40 18131068191201805543 +9709674 26 18267586999248822142 +9981440 41 17478874435208352080 + +> +368.94 +7.36 +3.26 +1.08 +1.82 +0.8 +-0.05 +0.08 +-3.1 +-0.19 +0.77 +-0.22 +-0.29 +0.19 + +> +698.413 + +> +235.9 + +> +2 +5 +10 + +$$$$ +3730 + -OEChem-09031415243D + + 60 60 0 1 0 0 0 0 0999 V2000 + -2.9545 -1.9438 -0.5144 I 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8488 -0.9844 1.1155 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7347 3.7416 -0.3363 I 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4637 -4.1565 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7544 -4.4094 -2.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0795 -4.3738 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4398 1.4649 -1.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1465 0.2013 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0614 2.5447 1.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0673 1.4236 -1.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5013 2.5964 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3786 0.3833 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0808 -2.4811 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7303 2.3426 -0.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7400 1.5941 0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4464 -3.2958 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0999 -1.1006 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9542 -3.4921 -0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3385 -0.6039 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9590 -0.2244 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5182 0.7691 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7792 1.1486 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4593 1.6453 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3353 -4.3058 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1570 -3.1524 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8907 2.0680 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8370 1.2974 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8824 3.2103 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0647 2.0900 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1591 2.4637 -0.0311 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.0971 0.9747 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4884 -2.3071 2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3741 3.3778 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4998 1.4937 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0420 -2.8168 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0404 -4.2727 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4669 -2.5426 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9311 -5.3214 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9756 -3.8286 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6727 4.0033 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9959 3.6692 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3243 2.7267 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0428 2.7146 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0186 1.9330 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7965 0.2863 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5357 1.9063 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4651 1.4467 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7664 -2.9591 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3778 -1.7158 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3352 -1.6483 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3553 -3.5524 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2103 4.1538 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6070 3.8462 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8747 2.1031 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5143 2.0827 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9667 -4.9326 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6618 0.8838 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2486 -0.1326 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2580 3.2033 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2620 0.7436 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 51 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 56 1 0 0 0 0 + 6 25 2 0 0 0 0 + 7 30 1 0 0 0 0 + 7 57 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 58 1 0 0 0 0 + 9 26 2 0 0 0 0 + 10 27 2 0 0 0 0 + 11 33 1 0 0 0 0 + 11 59 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 60 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 46 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 47 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 20 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 23 2 0 0 0 0 + 21 27 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 1 0 0 0 0 + 24 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 25 32 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 40 1 0 0 0 0 + 28 41 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 42 1 0 0 0 0 + 29 43 1 0 0 0 0 + 30 33 1 0 0 0 0 + 30 44 1 0 0 0 0 + 31 34 1 0 0 0 0 + 31 45 1 0 0 0 0 + 32 48 1 0 0 0 0 + 32 49 1 0 0 0 0 + 32 50 1 0 0 0 0 + 33 52 1 0 0 0 0 + 33 53 1 0 0 0 0 + 34 54 1 0 0 0 0 + 34 55 1 0 0 0 0 +M END +> +3730 + +> +1.2 + +> +1 +30 +20 +28 +22 +23 +16 +35 +7 +34 +24 +6 +19 +29 +15 +11 +12 +13 +32 +17 +38 +37 +26 +39 +27 +4 +36 +10 +3 +18 +31 +8 +9 +33 +21 +2 +5 +14 +25 + +> +42 +1 -0.08 +10 -0.57 +11 -0.68 +12 -0.68 +13 -0.48 +14 -0.73 +15 -0.73 +16 0.3 +17 0.12 +18 0.28 +19 0.08 +2 -0.08 +20 0.08 +21 0.09 +22 0.09 +23 0.08 +24 0.28 +25 0.57 +26 0.54 +27 0.54 +28 0.3 +29 0.3 +3 -0.08 +30 0.28 +31 0.28 +32 0.06 +33 0.28 +34 0.28 +4 -0.68 +46 0.37 +47 0.37 +5 -0.68 +51 0.4 +56 0.4 +57 0.4 +58 0.4 +59 0.4 +6 -0.57 +60 0.4 +7 -0.68 +8 -0.68 +9 -0.57 + +> +15 + +> +21 +1 1 hydrophobe +1 10 acceptor +1 11 acceptor +1 11 donor +1 12 acceptor +1 12 donor +1 14 donor +1 15 donor +1 2 hydrophobe +1 3 hydrophobe +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 acceptor +1 7 acceptor +1 7 donor +1 8 acceptor +1 8 donor +1 9 acceptor +6 17 19 20 21 22 23 rings + +> +34 + +> +0 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000E9200000001 + +> +121.4462 + +> +106.618 + +> +10165383 225 18336262431206536629 +102385 1 17903911163420908901 +10906281 52 18335421313353087466 +12160290 23 17614531041270397064 +12597179 24 18336550503041140482 +13140716 1 18336811053179992881 +13692114 37 18196923581575187377 +14790565 3 18046349901375584301 +15664445 248 17976533915219471026 +15927050 60 18411134779190175631 +20028762 73 18051975011774500015 +20642791 239 17399240746409124036 +21033648 29 17986381416273481960 +21133665 82 18338234990369977804 +23559900 14 18055342541181074593 +24771750 20 18411989039980226270 +3411729 13 18335698317569354401 +350125 39 18335695083190253897 +5085150 59 18271235145350655298 +5265222 85 18122358032117806540 +59755656 215 18412266138279903157 +59755656 520 18335975488620121437 +6669772 16 18413674612368694222 + +> +667.74 +14.02 +6.69 +1.68 +13.44 +5.67 +0.35 +-15.5 +-2.34 +-8.5 +-1.27 +-0.65 +2.16 +1.97 + +> +1298.362 + +> +410.5 + +> +2 +5 +10 + +$$$$ +3718 + -OEChem-09031415243D + + 36 38 0 1 0 0 0 0 0999 V2000 + 1.8608 2.2022 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4829 -0.2160 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5626 -0.9968 1.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2366 -0.0613 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9629 -1.3273 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3855 -0.9113 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4701 0.4633 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1465 0.0565 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1123 1.0187 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9281 0.2932 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4123 0.4196 -0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7527 1.3091 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9393 -1.0770 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5305 -1.6856 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1408 1.4271 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3274 -0.9589 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6758 1.1196 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7642 -1.0472 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8359 0.3443 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0117 -0.0343 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1301 -0.3377 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7781 -1.7631 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6678 -2.0029 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6832 1.4749 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2347 2.2425 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5097 -2.0690 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4798 -2.7589 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5943 2.4095 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9233 -1.8539 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7281 2.1921 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6797 -1.6323 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8056 0.8188 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4984 0.4533 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9256 -1.1183 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0747 0.2213 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9233 -0.7113 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 21 1 0 0 0 0 + 2 36 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 2 0 0 0 0 + 8 12 2 0 0 0 0 + 8 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 31 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 +M END +> +3718 + +> +0.6 + +> +1 +9 +3 +13 +11 +2 +6 +5 +12 +14 +8 +7 +10 +4 + +> +29 +1 -0.57 +10 -0.14 +11 0.2 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.65 +21 0.66 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +36 0.5 +4 -0.48 +5 0.44 +6 -0.14 +7 0.09 +8 0.12 +9 0.54 + +> +3.4 + +> +8 +1 1 acceptor +1 2 acceptor +1 20 hydrophobe +1 3 acceptor +3 2 3 21 anion +5 4 5 6 7 9 rings +6 6 7 14 17 18 19 rings +6 8 10 12 13 15 16 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E8600000001 + +> +67.0179 + +> +40.742 + +> +10 15 18261667173554165272 +10688039 33 18261112950251934012 +10912923 1 17203887483080541095 +11045977 3 18186805811547554603 +11287383 113 17676209091229135036 +12107183 9 17479742615554644450 +12236239 1 17274820268070009684 +12596602 18 16200424797392847874 +12616971 3 18060419144694834949 +12916748 109 18334859398708044488 +13073987 5 18339359661209272688 +13533116 47 17489590022467039966 +13685833 64 18334861619206214651 +13760787 5 18343579664109184549 +13862211 1 18341886377384251414 +1420 363 18333454230999993882 +14251764 18 17917712426966943607 +14341114 176 18410578387819970668 +15196674 1 18340765940760276628 +15788980 27 18335417971984354855 +17844677 252 17240205434641648629 +1813 80 17458067041141122940 +19141452 34 18201717387816483663 +19489759 90 16443344261125566053 +200 152 18060131037956166829 +20645477 70 18342454790979418894 +21033648 29 18261936510473418173 +21033650 10 15696906741702937296 +21236236 1 18341894031412053313 +21267235 1 18341056229384301670 +21623969 137 18411708685599842371 +21641784 216 18261408702259255876 +21682296 61 18199193884303831702 +220451 1 17632858633195527070 +23402539 116 17918267641410179293 +23522609 53 17915483733387137321 +23536379 177 15195571195014174038 +23559900 14 17968093144520121825 +239999 70 18259706688402707026 +26918003 58 18260268559923373401 +3004659 81 18334011654290562134 +314194 84 18343578529974204038 +34797466 226 16443359666904426598 +350125 39 18413672396081796480 +3545911 37 18411699889959864158 +4073 2 18041565831302818074 +4214541 1 18340202994869843956 +4340502 62 17385719210635871426 +465052 167 18410860958071695542 +5104073 3 18339920394906900256 +7495541 125 17603873333718729724 + +> +409.58 +14.71 +1.58 +0.93 +3.14 +0.25 +0.02 +-2.42 +-1.58 +-1.28 +-0.04 +1.51 +-0.15 +0.53 + +> +901.284 + +> +220.1 + +> +2 +5 +10 + +$$$$ +3715 + -OEChem-09031415243D + + 41 43 0 0 0 0 0 0 0999 V2000 + -6.4605 -0.6873 -0.4755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6618 -4.1996 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0271 3.0552 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5709 1.9022 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1880 0.4661 -1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1423 1.1175 0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3397 0.7090 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6822 -0.5348 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3136 -0.2703 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3848 1.6927 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7922 0.9126 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1383 -1.8696 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6059 -1.3224 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6076 3.1540 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0735 1.8304 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2229 -2.9103 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1304 -2.6377 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4023 1.2091 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5066 1.0638 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1443 0.8612 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9085 0.9746 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4008 0.2748 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1650 0.3881 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9111 0.0381 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6783 -5.2172 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2465 0.0632 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9873 1.7940 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1961 -2.0918 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6671 -1.1741 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6657 3.4082 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2665 3.6751 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0953 3.5636 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8858 -3.4052 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7548 1.0411 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3343 1.2433 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9706 0.0067 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5497 0.2090 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1857 -5.1361 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0383 -5.2341 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2025 -6.1784 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0354 1.9754 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 41 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 35 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 36 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 37 1 0 0 0 0 + 25 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 +M END +> +3715 + +> +0.8 + +> +3 +16 +17 +12 +24 +5 +9 +6 +18 +7 +8 +21 +23 +10 +25 +22 +14 +19 +1 +13 +2 +11 +20 +15 +4 + +> +32 +1 -0.18 +10 -0.33 +11 0.24 +12 -0.15 +13 -0.15 +14 0.18 +15 0.49 +16 0.08 +17 -0.15 +18 0.09 +19 0.66 +2 -0.36 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.18 +25 0.28 +28 0.15 +29 0.15 +3 -0.57 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.65 +41 0.5 +5 -0.57 +6 0.29 +7 -0.18 +9 -0.15 + +> +5 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +3 4 5 19 anion +5 6 7 8 9 10 rings +6 18 20 21 22 23 24 rings +6 8 9 12 13 16 17 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E8300000003 + +> +75.0244 + +> +40.744 + +> +10366900 7 18334296487504761945 +10693767 8 18059852835687020950 +10967382 1 18411695474137443498 +1100329 8 18196648712179472361 +11135609 187 18410009961657380537 +11963148 33 18261103136668758171 +12011746 2 18408888468434099025 +12107183 9 17695636148197187025 +12236239 1 17560803260362877969 +12553582 1 18271794723201218669 +12969540 114 18336258050281352972 +13009979 54 17487052250460900139 +13052359 8 18265050417734418202 +13140716 1 18196924681066080128 +13257819 37 18189915243437373494 +13583140 156 16950564427921199568 +13836976 161 18260830440066402485 +138480 1 18051408470321116386 +13911987 19 18335143132453126589 +14617045 38 18410575119856494623 +14790565 3 18339092565488611792 +14863182 85 18408609162310176663 +15209289 33 18130792282344727713 +15475509 35 13901896809132057741 +15537594 2 18202275923239623247 +16945 1 18411693283847034560 +17134984 74 18124849474401382911 +17492 89 18123461688483948627 +19427546 20 17830745610107720476 +19591789 44 18266464393465662794 +20028762 73 18057320798279852407 +20642791 13 17552334988881723024 +20645477 70 18262226717213119251 +21285901 2 17749658611680832357 +21344244 181 17988096551096064990 +21521721 280 18268998742077407041 +21781051 124 18187660136493816274 +221490 88 18193835929850181107 +22956985 138 17974275539648254634 +23366157 5 17899982629727453610 +23558518 356 17903076638020272065 +23559900 14 17978212869137572235 +23566358 27 18050859809844941753 +2748010 2 18122904506238836096 +283562 15 18343309136809738344 +3178227 256 18338245967488897753 +3383291 50 18339923719876900714 +350125 39 18193000550031179083 +3737641 26 18269284473672052015 +4280585 95 17397814688449618282 +458136 41 18339088090105380146 +474229 33 18335702771054807936 +5486654 2 18410857706480843476 +58260988 647 16629708174782225798 +59755656 215 18410013264782305487 +6669772 16 18342461439704928878 +9709674 26 17905034864424782357 + +> +487.9 +10.01 +4.55 +1.04 +7.86 +6.93 +-0.22 +-3.65 +-2.6 +-3.84 +0.41 +0.27 +-0.3 +-0.37 + +> +1060.175 + +> +268.6 + +> +2 +5 +10 + +$$$$ +3702 + -OEChem-09031415243D + + 40 42 0 1 0 0 0 0 0999 V2000 + 5.8085 -0.5802 -0.0632 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7693 1.8229 0.6627 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4949 -2.2165 -1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6958 2.4401 1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0836 1.6535 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2513 -0.7668 0.1711 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8943 -0.6089 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9406 2.6466 -0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9572 -1.4353 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4318 -0.9560 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2971 0.2985 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0203 0.3568 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8415 -2.9474 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2416 1.2854 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6657 1.4262 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8858 2.3642 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6073 2.4344 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0840 -1.3803 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3807 -1.1677 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8382 0.0581 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2128 0.2567 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2350 -2.2040 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0986 -0.7750 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6097 -2.0054 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5328 -1.1124 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8375 -0.7669 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0708 -1.6703 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4174 -3.4458 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2110 -3.2981 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7984 -3.2685 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5645 0.0296 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2309 1.2269 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6839 1.4902 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6048 3.1561 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3484 3.2805 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1586 0.8787 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8702 -3.1693 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2861 -2.8204 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2622 3.3870 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8935 2.8476 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 18 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 2 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 22 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 24 2 0 0 0 0 + 22 37 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 38 1 0 0 0 0 +M END +> +3702 + +> +0.8 + +> +12 +22 +10 +6 +14 +28 +26 +31 +4 +18 +20 +23 +25 +27 +8 +16 +30 +7 +24 +13 +1 +19 +29 +11 +3 +21 +15 +5 +9 +17 +2 + +> +33 +1 -0.18 +10 0.14 +11 -0.14 +12 0.1 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.54 +19 0.09 +2 1.45 +20 -0.15 +21 -0.01 +22 -0.15 +23 0.18 +24 -0.15 +3 -0.57 +31 0.37 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.42 +4 -0.65 +40 0.42 +5 -0.65 +6 -0.49 +7 -0.41 +8 -0.98 +9 0.37 + +> +4.6 + +> +8 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 donor +1 8 donor +5 6 9 10 11 12 rings +6 11 12 14 15 16 17 rings +6 19 20 21 22 23 24 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000E760000000C + +> +62.5348 + +> +40.702 + +> +10319926 262 18187640302271332074 +10763959 59 18341335500900131054 +11045977 3 18336830801223205431 +11405975 8 18333448737963773394 +11595378 159 16298382418535985029 +12236239 1 15913043162834771183 +12403259 118 18263356048740809136 +12403259 415 18411705374026504546 +12422481 6 18266715005757113136 +12507560 40 18409169930404445590 +12596602 18 15430619314806742589 +12633257 1 17167579401391775636 +12769317 202 18272925003816090560 +13402501 40 18410570643762464181 +13583140 156 18411704278815846382 +14178342 30 17748830743290996195 +14251757 17 18337954489280166521 +14251764 38 18339366270790024685 +15961568 22 17823423871256384852 +17844677 252 18261403264175673032 +17868525 174 18263075514567807706 +20645477 56 18261397706978641299 +20681677 76 18412544318773850975 +21033648 144 18342174457962517621 +21033648 29 18341602733385798464 +21065198 57 18334861601636435906 +21065199 12 18335145314338600235 +21475661 188 18335135375963248452 +21709351 56 18201716262872616846 +21792934 111 18114756988645319457 +21792961 116 18267600013875702222 +22122407 14 17560532720288410385 +22289505 5 18270401586423940966 +23227448 37 18272083941697794943 +23557571 272 18260278446943486763 +23559900 14 18189343380957638918 +4371632 12 16842728794493192489 +508706 21 18334570269925604069 +5104073 3 18335426729591645939 +5252454 2 17986678284064314760 +7808743 9 17977110385841236148 +9995097 60 18411700980696953994 + +> +467.08 +12.93 +3.24 +1.22 +2.12 +0.43 +0.12 +5.46 +1.46 +-0.33 +-0.03 +-0.17 +0.04 +2.85 + +> +992.299 + +> +263.6 + +> +2 +5 +10 + +$$$$ +3698 + -OEChem-09031415243D + + 23 24 0 0 0 0 0 0 0999 V2000 + -4.1581 0.6365 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0379 1.5130 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2109 -1.9107 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1438 -0.1678 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1146 0.1559 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3570 0.0439 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9978 -0.9820 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6758 1.3575 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3379 -0.8794 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9390 0.4783 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9703 -1.1336 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1348 1.1158 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3546 -1.1882 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5115 0.9607 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5509 -1.9530 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1307 2.2748 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3984 2.4475 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4162 -1.9943 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7198 2.0511 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8822 -2.0821 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1633 1.7642 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8611 -2.8461 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2081 -1.7396 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 13 2 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 11 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 21 1 0 0 0 0 +M END +> +3698 + +> +0.4 + +> +1 +2 + +> +23 +1 -0.57 +10 0.62 +11 -0.15 +12 -0.15 +13 0.16 +14 0.16 +15 0.15 +16 0.15 +17 0.37 +18 0.15 +19 0.15 +2 -0.54 +20 0.15 +21 0.15 +22 0.4 +23 0.4 +3 -0.9 +4 -0.62 +5 -0.03 +6 0.03 +7 -0.15 +8 -0.04 +9 0.11 + +> +1 + +> +7 +1 1 acceptor +1 2 donor +1 3 cation +1 3 donor +1 4 acceptor +6 2 5 7 8 9 10 rings +6 4 6 11 12 13 14 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00000E7200000001 + +> +45.3796 + +> +35.52 + +> +10608611 8 18412258432918624272 +11132069 177 18408036329547420769 +11471102 20 18272649035093019644 +12032990 46 18410579508505904010 +12932764 1 17385713682253266684 +13214271 11 18340481265652882109 +13296908 3 18410294739263001002 +14144814 61 18411982438319728722 +14325111 11 18411699893864590640 +15196674 1 18410855485903253314 +15219456 202 18342457062483855008 +15309172 13 17132119051900202654 +16945 1 18264765467590867353 +17834074 16 18412827975588582310 +18175812 5 18413388747898457372 +18186145 218 17894624863999254014 +200 152 17561075904290228837 +20201158 50 18343021060367293406 +20279233 1 18412827975472459846 +20281407 28 18410299111745306802 +20510252 161 18269836424214839257 +20528008 55 18413384332719608077 +20645477 70 18060417967494124486 +20871998 184 18343586273984926759 +23402539 116 18187918504371932966 +23402655 69 18201151053407805413 +23559900 14 18411134702392005914 +2748010 2 18411418427272034463 +3312278 4 18411140233697875707 +474 4 16155132701399950996 +5104073 3 18411699902554727010 +57812782 119 18413668002535292300 +6333449 129 18410571790723888767 +69090 78 18343014480672555439 +7364860 26 18266455395868373962 +8809292 202 18335707139015656826 +9709674 26 18411985779709950062 + +> +267.3 +7.18 +1.63 +0.66 +0.4 +0.17 +0 +0.47 +-0.15 +-0.44 +-0.01 +0.1 +0.01 +0.63 + +> +581.243 + +> +144.2 + +> +2 +5 +10 + +$$$$ +3696 + -OEChem-09031415243D + + 45 47 0 0 0 0 0 0 0999 V2000 + -0.1325 -0.0619 -0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1861 -0.5873 0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2487 -0.4584 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1039 -1.0939 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3398 1.3418 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7993 0.2743 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7043 1.1694 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3403 -0.9504 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0916 1.9752 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8347 -1.3205 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2928 -1.7379 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8693 -2.3461 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2181 2.1531 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2733 -2.0173 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2686 3.3703 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7941 -3.3932 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0366 3.5373 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0035 -3.2266 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7072 4.1467 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5772 -1.0213 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0336 0.2463 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3177 -0.9449 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9043 0.4166 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4797 0.8467 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3894 -0.0642 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9300 0.5947 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1434 1.8418 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2736 -2.2557 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6950 -0.8291 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3590 -2.3059 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5842 -2.4195 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0356 -2.5422 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7822 1.7107 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2317 -1.9044 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8497 3.8609 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5675 -4.3279 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4720 4.1342 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7350 -4.0280 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8526 5.2227 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7008 -1.6260 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9164 -1.6119 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2414 -0.1566 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8037 1.0274 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1270 -0.3302 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0844 0.7908 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 13 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 +M END +> +3696 + +> +0.8 + +> +1 +7 +6 +9 +4 +2 +5 +8 +3 + +> +28 +1 -0.57 +11 0.27 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 0.27 +21 0.27 +3 0.37 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.1 +5 0.1 +6 0.14 +7 0.14 +8 -0.14 +9 -0.14 + +> +4.6 + +> +5 +1 1 cation +1 2 cation +6 4 8 12 14 16 18 rings +6 5 9 13 15 17 19 rings +7 1 4 5 6 7 8 9 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E7000000001 + +> +85.1009 + +> +25.387 + +> +10165383 225 17334532335319651044 +10871710 139 18334590035581410716 +1100329 8 18194409011816531419 +11045515 52 18188201112861378822 +11101153 10 18262238941386674908 +11265709 11 18337394936735527163 +11578080 2 17897707980561335821 +11582403 64 16159320405507759389 +11595378 159 18262782022399301442 +12173636 292 18051968122098317972 +12553582 1 18337687419560644734 +12788726 201 18115574959595339875 +13004483 165 18336250276343126483 +13140716 1 18339651130094794155 +13681431 1 17975961374060797478 +13965767 371 17837804160528688739 +14081887 123 18339630179687579058 +14910302 57 18058182648192790030 +14955137 171 18265066892907673675 +15042514 8 18410862035902953291 +17980427 23 17774726480224516423 +1813 80 18117544339745153090 +20600515 1 18271816743276609535 +21120745 212 18339095872950234412 +21202864 24 18269845220043506648 +21421861 104 17907035211020015299 +21650355 55 18411699897980424323 +22112679 90 18337690701004874926 +22182313 1 16673059474672654297 +23366157 5 17613150085015583135 +23419403 2 17841681257687771585 +23559900 14 17979340191016985707 +238 59 16821627658448044773 +25147074 1 17625835125513258999 +2748010 2 17256280063048875481 +3187 122 18048843520658739360 +350125 39 17835529219178419926 +43471831 8 16898769991469572887 +4409770 3 18190449481033176437 +6992083 37 18340220647243271043 +7364860 26 17762615492208515559 +7471813 234 17770772717799622295 +81228 2 18410863130971849286 +90316 7 18409168796469730490 +9981440 41 17617366286927694608 + +> +422.21 +6.51 +5.13 +1.29 +11.39 +3.6 +0.1 +-6 +2.01 +-3.64 +-1.68 +-0.18 +0.62 +-0.8 + +> +895.089 + +> +232.6 + +> +2 +5 +10 + +$$$$ +3690 + -OEChem-09031415243D + + 29 29 0 1 0 0 0 0 0999 V2000 + -2.2988 3.7376 0.2524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9997 0.8072 0.2413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1732 -0.3019 -0.6917 P 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0199 -1.8851 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1477 0.5011 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6131 -0.2295 0.1493 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.0488 0.0763 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8694 -1.2792 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6414 -2.6678 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2289 -2.8385 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0409 1.0693 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4132 0.0806 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7984 2.1496 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3303 0.7805 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9070 -1.2280 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2158 -1.1470 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8342 -3.4327 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3635 -2.8213 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5217 -2.7267 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1132 -3.8361 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4861 1.3117 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1080 1.0401 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0246 -0.3793 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4508 0.6055 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7434 -0.9500 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7401 2.2903 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3543 1.9661 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0228 1.8182 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3441 0.2647 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 +M END +> +3690 + +> +0.6 + +> +1 +210 +165 +117 +345 +271 +61 +291 +329 +220 +97 +72 +348 +309 +135 +76 +331 +239 +58 +84 +285 +69 +104 +346 +24 +293 +328 +171 +339 +70 +18 +139 +63 +25 +111 +56 +349 +355 +107 +272 +109 +129 +34 +353 +238 +330 +52 +277 +103 +318 +278 +78 +35 +323 +125 +221 +214 +71 +194 +262 +163 +174 +98 +19 +100 +316 +359 +73 +186 +38 +211 +247 +141 +14 +338 +286 +22 +108 +218 +265 +157 +325 +268 +320 +47 +347 +181 +59 +263 +142 +164 +99 +350 +112 +358 +113 +65 +297 +87 +223 +228 +10 +248 +184 +336 +122 +310 +68 +282 +298 +27 +341 +307 +137 +227 +279 +289 +118 +54 +175 +77 +233 +136 +270 +66 +276 +255 +81 +236 +167 +193 +92 +205 +2 +200 +127 +21 +313 +128 +311 +39 +161 +37 +303 +259 +225 +244 +110 +234 +91 +237 +95 +287 +51 +292 +121 +327 +252 +153 +124 +258 +147 +31 +274 +102 +7 +357 +342 +46 +251 +314 +242 +50 +304 +101 +126 +281 +216 +105 +340 +106 +356 +196 +235 +302 +333 +11 +354 +176 +177 +131 +199 +241 +42 +224 +120 +134 +12 +215 +232 +317 +197 +90 +133 +151 +119 +13 +192 +319 +240 +82 +172 +85 +269 +178 +295 +249 +324 +168 +116 +146 +229 +183 +261 +195 +267 +306 +351 +179 +166 +326 +115 +213 +132 +17 +94 +308 +188 +152 +305 +156 +114 +149 +280 +123 +36 +343 +344 +60 +204 +62 +55 +158 +45 +352 +6 +20 +335 +315 +33 +360 +288 +334 +275 +67 +140 +145 +201 +160 +159 +5 +40 +312 +4 +332 +191 +189 +185 +3 +254 +266 +79 +273 +93 +182 +169 +74 +246 +41 +130 +89 +198 +250 +337 +150 +64 +212 +243 +8 +144 +203 +296 +299 +284 +162 +260 +88 +206 +300 +283 +245 +9 +96 +290 +231 +44 +253 +155 +257 +43 +49 +322 +15 +154 +170 +143 +53 +138 +16 +180 +83 +173 +187 +30 +256 +222 +75 +202 +26 +86 +190 +301 +32 +208 +209 +294 +48 +57 +207 +23 +29 +28 +264 +226 +321 +148 +80 +219 +217 +230 + +> +14 +1 -0.29 +10 0.28 +11 0.27 +12 0.27 +13 0.29 +14 0.29 +2 -0.29 +23 0.36 +3 1.51 +4 -0.55 +5 -0.7 +6 -0.81 +7 -0.9 +8 0.27 + +> +6 + +> +1 +6 3 4 6 8 9 10 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000E6A00000001 + +> +0.7428 + +> +5.074 + +> +11357001 24 18336263556423801010 +12173636 292 18411131442327218604 +13024252 1 13768468873782855847 +14817 1 13466205671201511215 +16945 1 18335712675175708171 +20600515 1 17983318185293728819 +20605781 55 18267022743519880441 +20671657 1 17547856257009975533 +21296965 12 18131631157997440285 +21524375 3 18126550233150825476 +21650355 55 18121499317377448978 +220403 375 18267302032505547211 +23402539 116 18271239542954418663 +2748010 2 17901690184423200229 +305870 269 18194117404657943792 +3250762 1 18195821660756172787 +7364860 26 17474106493233685825 +81228 2 18268155425332752507 +84936 182 17766273172210019905 +90316 7 18194410110905386659 + +> +274 +5.59 +3.76 +1.15 +10.36 +0.78 +-0.34 +4.01 +1.61 +-4.2 +0.34 +-0.13 +-0.08 +0.47 + +> +492.329 + +> +177.9 + +> +2 +5 +10 + +$$$$ +3689 + -OEChem-09031415243D + + 51 53 0 1 0 0 0 0 0999 V2000 + 2.6283 -0.7560 1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8103 0.4713 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2075 -0.4621 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6080 0.3241 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1762 -1.0423 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5231 0.8780 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7852 -0.9752 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1539 0.8820 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5398 -0.4524 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9509 0.2294 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5656 0.1000 0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8658 -1.8785 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0990 0.1915 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9728 0.1996 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6887 1.3801 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5542 -1.0313 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3949 1.3910 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8054 -0.9033 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7533 1.3453 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6187 -1.0661 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6916 1.4827 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1021 -0.8117 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2182 0.1223 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5453 0.3814 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6943 1.0183 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8778 -1.3970 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1729 -1.7868 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4734 0.2752 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7786 1.9003 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5797 -2.0054 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8197 -0.3583 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1495 1.6066 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5139 1.2534 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5526 0.1936 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0878 1.0969 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9862 -0.6441 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3347 1.1039 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8930 -1.9663 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7332 -2.6093 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 -2.1967 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7293 -0.8198 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3329 2.3384 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1026 -1.9645 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7368 2.2529 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4894 -1.8444 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2197 2.2705 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9822 -2.0184 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0244 2.4175 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7627 -1.6727 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0472 0.0951 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9467 1.3660 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 51 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 46 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 50 1 0 0 0 0 +M END +> +3689 + +> +0.8 + +> +6 +56 +64 +37 +26 +24 +61 +27 +60 +66 +23 +38 +17 +32 +44 +53 +19 +2 +49 +65 +39 +40 +47 +25 +52 +48 +63 +43 +13 +22 +33 +7 +31 +20 +14 +34 +35 +21 +12 +16 +29 +46 +42 +50 +18 +45 +28 +11 +58 +9 +3 +41 +1 +54 +36 +51 +10 +15 +8 +57 +4 +55 +59 +5 +62 +30 + +> +31 +1 -0.68 +10 0.14 +11 0.42 +13 -0.14 +14 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.53 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.08 +3 -0.81 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +50 0.15 +51 0.45 +7 0.27 +8 0.27 +9 0.27 + +> +6.2 + +> +7 +1 1 acceptor +1 1 donor +1 2 donor +1 3 cation +6 13 15 16 19 20 23 rings +6 14 17 18 21 22 24 rings +6 3 4 5 6 7 8 rings + +> +24 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000E6900000006 + +> +62.2168 + +> +35.522 + +> +10 15 12179846095597346175 +10066227 49 16844740729205335510 +10087517 78 17022897918305954277 +10366900 7 17775851207072765267 +10591671 39 18131072653614608807 +10670039 82 17703515410691376209 +10763959 59 18186521033319721244 +11089746 13 18114181947156238021 +11297750 10 14058658477378007562 +11315181 36 18060701702456757537 +11524674 6 12967128324545662453 +11719270 70 18130500851634143374 +11963148 33 17418086620232470823 +11991303 11 18059568144075276503 +12011746 2 17918274255285041355 +12166972 35 17489587891667344305 +12236239 1 18407478860035468834 +13073987 5 9222964651028408798 +13533116 47 16588575414680039592 +13540713 5 17557436387658642515 +13668630 136 15697993055555666957 +13673619 4 14979958068598026417 +13685833 64 13255080511074751280 +13782708 43 15339121225512862429 +13862211 1 17274821354881384515 +14123256 10 17703790319248146511 +1420 363 16128654167716176355 +14251752 14 18343860017956902135 +14729087 3 15647050469500020173 +14767858 380 17989486320818272829 +14849402 71 8790302448584792470 +14933364 13 18113338608958288093 +15021287 119 12895065224322185361 +15048467 5 16877942737262746129 +15142383 8 9007067850412165683 +15183329 4 18410573972382905721 +15301273 46 14996282501320780874 +15352257 5 13110964227687725365 +15461852 350 16515689983382494251 +15716309 27 12319733679177028745 +1577012 14 18059866017109924368 +15961568 22 18260832570613119133 +17093844 174 13406795541271317757 +18335252 114 18335420175798807404 +18681886 176 18131345345056210280 +18927931 339 16415479364187389681 +2026 5 15338017256674561148 +21033648 29 16588585435176792316 +21130935 74 14562526275890195161 +21150785 3 18335136514519874551 +21267235 1 17274823588802532939 +21315759 40 17775007864790707418 +21315763 178 12179841731800180761 +21315763 191 10807929388820413433 +21424621 283 16660639597599180033 +21521721 280 10807926073105505270 +21623969 137 10375874090677002164 +22224240 67 15213020488071600336 +23035841 295 14189575247916391125 +23081809 10 18060424577469547643 +23522609 53 16987184762011233200 +23559900 14 17845360215389537145 +23569943 247 14187642220585972196 +23576562 1 18266740375258642053 +255183 451 18050849919401383798 +2838139 119 17894631461639272637 +300161 21 16587740936915328779 +3004659 81 18342734130697773152 +3178227 256 8142080992199817589 +328310 630 18113629988567933621 +335352 9 18343310267434961854 +4073 2 17386011688512056499 +4325135 7 18273214201418319157 +445580 160 17346313847688845599 +59755656 215 17132116831592131902 +59755656 520 18334008415321537167 +6328613 192 18186523232511353005 +7226269 152 14851603276511790709 +999808 66 12895068548854011589 + +> +477.19 +21.83 +1.47 +1.3 +1.59 +0.13 +0.15 +-2.2 +-10.38 +0.27 +-0.18 +0.22 +-0.2 +-0.76 + +> +1010.375 + +> +266.5 + +> +2 +5 +10 + +$$$$ +3678 + -OEChem-09031415243D + + 48 49 0 0 0 0 0 0 0999 V2000 + 0.0087 2.2136 -0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3561 1.4345 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3412 2.7661 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7410 0.8103 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3552 1.6450 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9794 3.2886 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7922 -0.1027 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3341 0.6455 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6294 4.1090 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1421 -0.7554 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3557 -0.4469 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3803 -1.9798 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6366 -0.2754 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1252 -0.1211 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9990 -1.6062 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6295 -2.5838 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5822 -1.2861 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3745 -0.7251 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9448 -2.6168 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6266 -1.9566 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2364 -2.4567 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3390 2.0502 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3222 0.5928 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4069 3.4832 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6502 3.2870 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5455 1.5532 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9389 0.2050 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2480 1.1524 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3513 2.1083 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9766 2.8875 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0580 3.9490 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5670 0.4492 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0196 -0.8793 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3479 0.1804 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5261 1.1645 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2124 4.7865 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4066 3.4733 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4827 4.7404 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6110 -2.4754 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9164 0.6334 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9393 0.8391 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9961 -1.7392 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8261 -3.5423 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5881 -1.1613 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1513 -0.2364 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6757 -3.5282 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5995 -2.4267 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9728 -3.2435 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 41 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 42 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 +M END +> +3678 + +> +0.8 + +> +2 +13 +56 +32 +100 +17 +54 +52 +46 +153 +134 +16 +7 +107 +154 +103 +112 +147 +60 +39 +40 +137 +41 +29 +65 +91 +109 +130 +15 +28 +139 +142 +93 +101 +9 +1 +25 +120 +145 +115 +148 +73 +87 +23 +35 +114 +67 +83 +89 +121 +146 +82 +141 +6 +99 +84 +38 +34 +86 +156 +70 +79 +36 +95 +72 +69 +152 +64 +31 +111 +151 +66 +105 +61 +118 +30 +37 +76 +8 +88 +26 +19 +71 +122 +10 +68 +155 +92 +5 +116 +98 +78 +33 +149 +97 +77 +47 +57 +123 +150 +140 +90 +131 +74 +113 +44 +42 +14 +59 +127 +75 +96 +104 +143 +22 +63 +20 +3 +138 +117 +4 +85 +45 +12 +55 +11 +62 +58 +125 +48 +108 +124 +94 +110 +106 +21 +128 +80 +50 +129 +49 +43 +135 +24 +51 +132 +18 +119 +126 +136 +102 +144 +133 +81 +27 +53 + +> +28 +1 -0.81 +10 -0.14 +11 -0.14 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 0.27 +20 -0.15 +21 -0.15 +3 0.27 +39 0.15 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +6 0.27 +7 0.14 +8 0.14 + +> +9 + +> +3 +1 1 cation +6 10 12 14 16 18 20 rings +6 11 13 15 17 19 21 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E5E00000002 + +> +45.6012 + +> +15.223 + +> +10483366 6 8718009602867594968 +11370993 144 17487902194413009166 +11552529 35 18193834834896991976 +12107183 9 18341908359702261993 +12293681 25 18119778500508598869 +12633257 1 18200896036152038537 +13103583 49 18130519551994908217 +13533116 47 18193841672791252499 +13631057 29 18261956237574290914 +13828863 39 16485267677282990744 +1420 369 18334860514967382046 +14251751 18 18410292527824082297 +14787075 74 18261113010913823160 +14844126 61 18264488377981702657 +14866123 147 18265901255425321553 +14950920 106 17774439374245078978 +15042514 8 18266462009848620725 +15342168 16 10231490583815495483 +15352361 1 18409167714217262039 +15927050 60 17549824838660076828 +1813 80 17821732723672396230 +193927 3 17968388882808818555 +20567600 70 18335983176690332370 +20600515 1 18198915699013931781 +20621476 91 18337372903975149562 +21796203 349 17976017337606010386 +23559900 14 18339070597173458641 +314194 84 18335991968303699395 +3421961 26 18339079422967060137 +351380 3 18113338600226338139 +463206 1 18334863848120863299 +5104073 3 18198612247580228010 +56633871 153 18341905069525580691 +7970288 3 18335138717448688363 +8863177 126 18198625424535357502 + +> +427.19 +12.98 +4.36 +1.09 +0.64 +3.64 +-0.08 +-15.06 +3.33 +-0.03 +0.19 +0.26 +0.38 +0.13 + +> +876.696 + +> +246.7 + +> +2 +5 +10 + +$$$$ +3677 + -OEChem-09031415243D + + 29 29 0 0 0 0 0 0 0999 V2000 + 3.1107 -0.2518 -0.2944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7536 -0.3279 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7476 0.0328 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6971 0.6616 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5597 -1.7594 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7122 0.0637 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3905 1.0961 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4673 -1.0924 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2656 1.2470 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8143 -1.0642 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6127 1.2751 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3870 0.1194 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9411 1.0227 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8672 -0.6644 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8280 0.4516 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5772 0.5755 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5974 1.7062 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6049 -1.8735 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3478 -2.0340 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5838 -2.4889 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2000 -0.9027 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8422 1.3945 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4437 1.1112 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3248 1.8746 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 -2.0188 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6747 2.1544 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4173 -1.9638 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0590 2.1969 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4359 0.1414 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 +M END +> +3677 + +> +0.6 + +> +1 +4 +5 +2 +3 + +> +16 +1 -0.9 +10 -0.15 +11 -0.15 +12 -0.15 +2 0.27 +21 0.36 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 0.14 +6 -0.14 +7 0.27 +8 -0.15 +9 -0.15 + +> +3 + +> +4 +1 1 cation +1 1 donor +3 2 4 5 hydrophobe +6 6 8 9 10 11 12 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E5D00000001 + +> +31.5238 + +> +20.297 + +> +10219947 1 17022903471313116718 +10857977 72 18271801354609241385 +11062470 55 16298384669314800885 +12346645 44 18335985341501269556 +12932764 1 18059847372572456903 +13296908 3 15502652667896102075 +13380535 21 18343029852033576999 +14144814 61 18411135814303031033 +14325111 11 18411421682873101517 +15279307 12 18335420162112246683 +15669948 3 18272083920376030071 +15775835 57 18341055129334408953 +16945 1 18339629131499053251 +19422 9 18410296895537037198 +201361 129 18336271141430932666 +20233049 118 17845935126462977896 +20645464 45 17274805974350406818 +20871998 184 18059580247440562103 +21061003 4 15068631473696496101 +21730867 7 14345792734440432760 +22445834 79 18261389984274171363 +23235685 24 17967812773138873258 +23236772 104 18260550051900618115 +23552423 10 18261106314474252683 +3248919 1 18187633696173624451 +369184 2 18342165644947991411 +7364860 26 18340487747233642638 +74978 22 11599715207755807084 +8030462 33 18341036467648909679 +81228 2 15479536681610418975 + +> +241.97 +5.56 +1.5 +1.03 +0.19 +0.21 +-0.18 +-0.71 +0.2 +-0.07 +-0.16 +0.52 +-0.06 +-0.53 + +> +487.858 + +> +143.2 + +> +2 +5 +10 + +$$$$ +3676 + -OEChem-09031415243D + + 39 39 0 0 0 0 0 0 0999 V2000 + 0.6658 -0.1341 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0943 -0.0513 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3988 -0.3956 -0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9647 -0.7259 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9035 1.3985 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3466 -0.4130 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7556 -0.1301 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6855 -0.3834 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5858 -1.1738 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2323 1.1693 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0688 2.1164 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5916 -1.9108 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9233 -0.9124 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5698 1.4306 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0884 -2.5795 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3515 2.3053 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4152 0.3898 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8847 -0.4518 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0397 -1.8162 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7853 1.7718 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0086 1.7019 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3689 -0.0807 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2034 0.0400 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2548 -0.8084 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3240 1.6745 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9621 2.1381 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7962 3.1622 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4517 -2.2992 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9507 -2.4717 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6255 -2.1273 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5959 -1.7110 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9698 2.4393 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6513 -2.9034 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3364 -2.6621 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8950 -3.2811 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8715 2.0953 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9161 3.2364 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5811 2.4817 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4566 0.5935 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 14 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 +M END +> +3676 + +> +0.8 + +> +1 +5 +3 +6 +2 +7 +4 + +> +19 +1 -0.57 +10 -0.14 +13 -0.15 +14 -0.15 +15 0.14 +16 0.14 +17 -0.15 +2 -0.81 +24 0.37 +3 -0.55 +31 0.15 +32 0.15 +39 0.15 +4 0.33 +5 0.27 +6 0.27 +7 0.12 +8 0.57 +9 -0.14 + +> +6 + +> +4 +1 1 acceptor +1 2 cation +1 3 donor +6 7 9 10 13 14 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000E5C00000001 + +> +60.931 + +> +20.297 + +> +10608611 8 18412259545299069852 +11132069 177 18261107517128399133 +11405975 8 18413108359849328442 +11715629 250 18334285479213197740 +12173636 292 18336540543397135677 +12186901 62 18188208697984509757 +12969540 114 18115848760288347733 +13081056 2 18411700980343753428 +14341114 176 18411144623550084492 +14866123 147 16686550443632406430 +15196674 1 18411138047686395269 +15219456 202 18342737442222884068 +15536298 74 18411138060666301252 +17804303 29 18410016498618067718 +17834074 16 18411702071413276102 +18186145 218 18114175333233500390 +20510252 161 18341050731741968273 +20645477 56 18408885143886403044 +20645477 70 17704078391300171822 +21065198 57 18412263939098008486 +21065199 12 18411701027767585914 +21267235 1 18334024886620720263 +21652331 79 18408884061607872756 +221490 88 18411706517147513130 +2297311 6 18336842904362002398 +23175994 123 17417816110369763761 +23402539 116 18411695470454536087 +23557571 272 18339934830038598548 +23559900 14 18413669102474318002 +2838139 119 15912487867040736041 +3004659 81 18116725011290971062 +3545911 37 18412828018854818344 +4214541 1 18411420583493413910 +474 4 17313672688570114268 +5104073 3 18411139147044757258 +5281201 14 18413392029686209004 +58051976 100 18413672404882565494 +633830 44 17313388954387552654 +77779 3 18412265047104566814 +9709674 26 18411421747498577678 + +> +334.02 +9.57 +2.38 +0.87 +5.28 +0.08 +0.1 +-0.23 +0.27 +0.29 +-0.08 +0.22 +0.12 +1.14 + +> +672.764 + +> +198.5 + +> +2 +5 +10 + +$$$$ +3675 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + 3.3545 -0.0187 0.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2347 0.0116 -0.8405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9643 0.0023 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4414 0.0008 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9824 0.0068 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1008 1.2082 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0967 -1.2079 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4153 1.2071 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4113 -1.2089 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0705 -0.0014 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1261 0.8745 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1288 -0.8741 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8176 0.8990 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8034 -0.8683 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6007 2.1565 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5935 -2.1554 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5262 0.7975 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9286 2.1472 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9214 -2.1498 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0938 -0.0022 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1792 0.9244 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1940 -0.0765 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 20 1 0 0 0 0 +M END +> +3675 + +> +0.6 + +> +1 +6 +3 +5 +2 +4 + +> +18 +1 -0.63 +10 -0.15 +15 0.15 +16 0.15 +17 0.36 +18 0.15 +19 0.15 +2 -0.72 +20 0.15 +21 0.36 +22 0.36 +3 0.14 +4 -0.14 +5 0.27 +6 -0.15 +7 -0.15 +8 -0.15 +9 -0.15 + +> +3 + +> +3 +1 1 donor +1 2 donor +6 4 6 7 8 9 10 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E5B00000001 + +> +16.6008 + +> +16.548 + +> +12716758 59 18412256255248522403 +12897270 3 18412539924911245098 +12932764 1 18410851066608713994 +13024252 1 17458347450907713435 +14325111 11 18336262353817075162 +14993402 34 18113330916808920229 +15775835 57 17749388126707806100 +20201158 50 17846781797423433830 +21040471 1 18195225742902312705 +21061003 4 16845578642315933082 +23552423 10 18188762993584130121 +23559900 14 18272927199156191594 +2748010 2 17977645822128072835 +528716 315 18335143110930271166 + +> +195.83 +5.89 +1.21 +0.83 +6.48 +0 +-0.03 +0 +1.82 +-1.02 +0.01 +0.25 +0 +-0.01 + +> +392.101 + +> +114.7 + +> +2 +5 +10 + +$$$$ +3661 + -OEChem-09031415243D + + 44 46 0 1 0 0 0 0 0999 V2000 + -0.0201 0.0506 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2418 2.1035 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0605 2.5649 -0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0110 -0.3672 0.9019 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7039 0.8416 0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4622 -1.4496 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0301 0.4501 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8697 -1.0718 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1995 1.1151 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9330 -1.4119 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3238 -0.0610 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4395 -0.5237 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6671 1.1962 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0420 1.1684 0.7655 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8246 -0.0660 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8024 2.4693 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7400 -0.6078 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5969 -0.6100 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -1.7404 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3147 -1.7426 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2451 -2.3078 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2726 1.7189 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8327 -2.4402 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3814 0.9449 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0653 0.7134 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8285 -1.5339 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1357 -1.3884 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9690 2.0293 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9996 1.3423 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6859 -1.6314 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4579 -2.2087 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2250 -0.0428 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8009 0.3082 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6167 -1.4388 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0552 -0.5685 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8498 1.1288 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7580 2.5105 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2117 3.3436 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9118 -0.1707 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8993 -0.1819 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7816 1.9482 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1827 -2.1801 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1536 -2.1815 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8051 -3.1887 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 41 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 40 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 +M END +> +3661 + +> +0.8 + +> +1 +74 +113 +33 +105 +96 +123 +67 +55 +16 +126 +13 +57 +111 +82 +91 +54 +106 +40 +80 +44 +112 +18 +121 +41 +119 +70 +73 +116 +93 +129 +88 +125 +103 +92 +109 +64 +8 +87 +66 +86 +114 +124 +20 +52 +58 +102 +110 +42 +24 +78 +11 +68 +77 +90 +107 +50 +28 +63 +9 +115 +10 +23 +2 +7 +12 +104 +6 +17 +53 +75 +61 +37 +69 +98 +29 +26 +30 +130 +71 +97 +48 +47 +117 +100 +5 +49 +85 +62 +27 +127 +118 +94 +76 +51 +95 +39 +84 +3 +46 +31 +101 +108 +59 +43 +65 +34 +15 +38 +72 +122 +120 +60 +99 +35 +32 +83 +79 +81 +36 +25 +89 +19 +22 +128 +45 +4 +14 +21 +56 + +> +23 +1 -0.43 +11 0.28 +12 0.27 +13 0.66 +14 0.2 +15 -0.14 +16 0.28 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +3 -0.68 +39 0.15 +4 -0.81 +40 0.15 +41 0.4 +42 0.15 +43 0.15 +44 0.15 +5 0.27 +6 0.27 + +> +6.2 + +> +6 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +6 15 17 18 19 20 21 rings +8 4 5 6 7 8 9 10 11 rings + +> +21 + +> +0 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E4D00000001 + +> +54.6452 + +> +30.449 + +> +10369192 42 17389956874283588612 +10498660 4 8934707894860829146 +10616163 171 18053102006112065014 +11405975 8 18412546492296263441 +11595378 159 15051741879909117698 +116883 192 18339640032232032876 +12107183 9 17984715415306280401 +12363563 72 18338520742342889346 +12553582 1 18338241457725809038 +12616971 3 18201718462085633059 +12633257 1 18272937119855853775 +13224815 77 18059292166492445703 +13296908 3 18114177570816697993 +13533116 47 18272649099749702659 +13544653 18 17988637459208139938 +13583140 156 15840968010817335593 +13675066 3 18060414690470662793 +13955234 65 18339926034273059544 +14252887 29 18272646819095714546 +14866123 147 16976754485688560690 +15163728 17 16445906269453180732 +15239154 128 11097855168440818911 +15422964 175 17985828130043293070 +15442244 35 18412546483300367712 +15788980 27 18336260171968634847 +15848702 151 18201153269753192399 +15885798 251 18411704253103525993 +17349148 13 17917709093381322795 +17492 89 18341329010883611831 +17804303 29 18409733919808400905 +17818456 19 17559969714099318345 +17844677 252 18113902658813928549 +1813 80 18187091619851056164 +18186145 218 17894346687657647001 +19141452 34 18131067113339132903 +193927 3 18411144605953607475 +19862831 5 14634869712849116982 +20281475 54 18201999971216158903 +20369508 70 18187640289417948506 +20645477 70 18409164441467824930 +20681651 13 17487903525990346147 +21756936 100 14402610097323651338 +221490 88 18336271235857182546 +2255824 54 18334297591368943730 +23503953 91 17775567541931511619 +23559900 14 18413100663204571856 +312423 11 18337403676862294265 +314173 41 18409453553234257874 +3421961 26 18412544301978720650 +5104073 3 18341337772932660427 +5161694 15 18114178631520645735 +5281201 14 18040715887376445413 +5924683 9 16844995884701505423 +633830 44 18113611296753696913 +7064713 232 16773790385651231415 +7364860 26 18341613763352554600 +8863177 126 17969238874454871579 +90127 26 17821726144072823889 +9709674 26 18337952401931361003 +9841814 1 18260820489317897688 +9971528 1 18202278074838857506 + +> +409.58 +10.94 +2.44 +1.23 +4.86 +0.81 +0.14 +-4.56 +-1.08 +-2.9 +0.38 +0.2 +-0.2 +0.13 + +> +871.341 + +> +228.1 + +> +2 +5 +10 + +$$$$ +3658 + -OEChem-09031415243D + + 53 55 0 1 0 0 0 0 0999 V2000 + -4.1323 -5.0114 0.6383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9852 -0.0398 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7307 0.3909 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4131 0.5092 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4541 0.7718 -0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4281 -0.6404 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1977 1.7567 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8431 -0.4763 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6122 1.9214 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7616 0.3524 -0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8019 0.9287 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3618 -1.0075 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6857 1.4909 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6833 -0.2421 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1635 -2.0519 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0873 -1.1560 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7111 1.8535 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4713 2.1267 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7146 -3.2984 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6384 -2.4025 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5585 2.8971 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3188 3.1703 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4520 -3.4738 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3624 3.5554 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8612 -1.1044 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2352 -0.8204 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0604 -1.5674 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4861 -0.7754 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3555 2.6544 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2506 1.7645 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3913 -1.3555 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8141 -0.5115 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5604 2.0505 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0464 2.8380 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6869 0.4095 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7916 1.0217 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2567 1.8531 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3247 -1.1901 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7414 -0.3194 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6044 -1.9275 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2369 -0.3595 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8726 1.3458 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6879 1.8349 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5640 -4.1233 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2063 -2.5263 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3717 3.1964 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1707 3.6787 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0234 4.3667 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9227 -1.1780 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4788 -2.0477 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1819 -0.6836 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9382 -1.6280 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7975 0.2652 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 53 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 46 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M END +> +3658 + +> +1 + +> +1 +55 +40 +56 +28 +53 +51 +50 +8 +30 +42 +45 +32 +43 +14 +37 +27 +4 +39 +31 +35 +34 +49 +25 +29 +47 +44 +38 +33 +15 +41 +17 +12 +20 +48 +26 +23 +10 +24 +46 +21 +22 +9 +36 +2 +52 +54 +7 +11 +18 +13 +5 +3 +19 +6 +16 + +> +36 +1 -0.18 +10 0.56 +11 0.27 +12 -0.14 +13 -0.14 +14 0.28 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.56 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.18 +24 -0.15 +25 0.28 +26 0.28 +3 -0.68 +4 -0.81 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 -0.81 +53 0.4 +6 0.27 +7 0.27 +8 0.27 +9 0.27 + +> +9.2 + +> +8 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +1 5 cation +6 12 15 16 19 20 23 rings +6 13 17 18 21 22 24 rings +6 4 5 6 7 8 9 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E4A00000001 + +> +75.3208 + +> +40.602 + +> +10050765 1 18337390564860207748 +10319926 262 18271231786475337896 +10411042 1 18122343747098900919 +11135609 187 18194956341153011573 +11315181 36 17917704682825040888 +11545043 162 18272927246216261256 +11809386 21 18334853948358187866 +12616971 3 17095534972288336316 +12643181 29 18267870489377714774 +12760667 363 18339639066001710335 +12788726 201 18191870243456437067 +13004483 165 18196373852296273347 +13540713 5 18115604775591150964 +13911852 28 17978791543309863511 +14347332 77 18265621059699758870 +14844126 61 18412826919148219915 +14866123 147 18409732876611740467 +15021287 119 17240491295180966692 +15042514 8 18338239396726913451 +15131766 46 15288213940220807837 +15439362 3 17910113503884844997 +15927050 60 18267019458439988015 +17093844 174 18412820275318888776 +17492 89 18192992844838900300 +17780758 139 18131356327662249474 +17844677 252 18340490066805989780 +17980427 26 17691678988410339733 +21130935 74 18409724064077334106 +21236236 1 18408885144424538218 +21756936 100 18200875063610876729 +22182313 1 17702967867028050766 +23081809 10 17821731646495213732 +23522609 53 17969246498681282756 +23559900 14 18267572684133640409 +23598288 3 18341050817319216837 +283562 15 18190176974259558971 +3091708 16 8911488426281578405 +4073 2 18412826855419958062 +4409770 3 18409447003957426295 +44802255 64 17604701167348369079 +484985 159 18333723637546312599 +4938544 92 18412545392795132900 +5104073 3 18411411826862459920 +5486654 36 18333735740531725840 +559249 180 18335699408158790020 +58260988 114 17168442531426500865 +59755656 520 18337946784578400773 +6691757 9 18341614768000427081 +70251023 43 18047753986065450699 +7226269 152 17988077764914535960 +77188 2 17905610257262262197 +7970288 3 18048035465143034426 +9981440 41 17775002328535574237 + +> +515.24 +16.31 +5.2 +1.05 +55.07 +3.84 +-0.05 +2.63 +-2.39 +-13.17 +-0.98 +-1.09 +-0.03 +0.15 + +> +1072.364 + +> +293.7 + +> +2 +5 +10 + +$$$$ +3655 + -OEChem-09031415243D + + 30 32 0 1 0 0 0 0 0999 V2000 + 2.6641 1.5876 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3055 -1.6456 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0052 2.5281 0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4043 1.0069 0.2234 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5327 0.0347 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4153 -1.2509 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0548 0.3444 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0978 -1.9557 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9055 -1.0364 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1095 1.1148 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5093 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4207 -0.8931 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5531 1.2658 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6712 -1.4983 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7909 0.6365 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8497 -0.7481 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4130 1.8035 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4881 -0.2121 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5081 0.4961 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2532 -1.9193 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4715 -1.0196 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1522 -2.3981 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9490 -2.7765 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5173 2.0508 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5661 2.3482 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8173 3.1239 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8987 2.9778 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7435 -2.5817 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7045 1.2232 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8108 -1.2487 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 9 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 +M END +> +3655 + +> +0.4 + +> +2 +1 + +> +20 +1 -0.68 +10 0.1 +12 0.31 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +2 -0.62 +24 0.4 +25 0.15 +26 0.4 +27 0.4 +28 0.15 +29 0.15 +3 -0.9 +30 0.15 +4 0.42 +7 -0.14 +8 0.14 +9 0.17 + +> +0.8 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 cation +1 3 donor +6 11 12 13 14 15 16 rings +6 2 7 9 10 11 12 rings +6 4 5 6 7 8 9 rings + +> +16 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +00000E4700000002 + +> +56.2589 + +> +40.65 + +> +10062212 137 18411409614242138827 +10411042 1 15529397928566839045 +10608611 8 18411131424799228633 +10618630 7 18411698760014265026 +10922523 26 18410290281134251831 +10967382 1 18411417332092388051 +10980938 120 18411700997476162842 +11132069 177 18411974758770503937 +11471102 20 18410849958285696207 +11806522 49 18339635758892411215 +12032990 46 18411985749634265635 +12382932 28 18341327829466119602 +13140716 1 18339643334871726403 +13221675 6 18412260653442830203 +13296908 3 18411138030506428635 +13380535 76 18410290328384569435 +14144814 61 18412543219309462275 +14325111 11 18411136939552898545 +15196674 1 18411698776972627171 +15219456 202 18413386518773650147 +15442244 35 18195245507862007802 +15536298 74 18343863303638635810 +16945 1 18196089073840683579 +17804303 29 18198904717335677002 +18186145 218 17895189995796256535 +19422 9 18411422816981792395 +19591789 44 15956690896776486523 +200 152 17988630914099915719 +20510252 161 18201717301922347689 +20559304 39 18410574028375612640 +20645476 183 17897459508234399502 +20645477 70 18412822461114559031 +21267235 1 18411427202022543531 +21501502 16 18410857672284369039 +21501925 9 18410283714261248434 +221490 88 18335991964067001258 +2255824 54 18113339713160658426 +2334 1 18411701010482345027 +23402539 116 18272920614058885646 +23463225 33 18410009922870149914 +23552423 10 18334576828156211114 +23559900 14 18269830922598895266 +2748010 2 18412261722731424919 +335352 9 17979354166338569399 +34934 24 18340194233083591707 +5104073 3 18411980252012772227 +528886 8 18412256229367955283 +537710 114 18411985775430430145 +53812653 166 18272644692453887280 +57096353 35 18339641264765938199 +69090 78 18272362066874431407 +7364860 26 18270396217235195200 +8809292 202 18334017202634331075 +9709674 26 18411140250830837094 + +> +313.44 +6.39 +2.13 +0.69 +1.2 +0.28 +0.04 +-0.78 +0.15 +-0.37 +0.07 +-0.23 +0.09 +-0.19 + +> +694.509 + +> +167.1 + +> +2 +5 +10 + +$$$$ +3647 + -OEChem-09031415243D + + 28 29 0 0 0 0 0 0 0999 V2000 + -3.1069 0.9830 -0.0060 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2494 1.6808 -0.0702 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4244 -2.7627 -0.0109 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1651 -1.0579 -1.1285 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1819 -1.0196 1.0458 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4240 1.3029 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1255 1.9915 -1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3508 0.9385 -0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7491 2.9001 -0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4140 -2.0373 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0562 -0.3411 -0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7084 2.0581 1.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4996 0.2519 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3536 -1.1440 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8849 0.5863 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0653 -0.7939 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4013 1.1160 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7878 -1.6080 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0425 -1.6466 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4320 -1.3980 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5631 2.1902 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4498 -2.3780 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0389 -1.4950 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1045 -2.7255 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2113 -3.0279 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2264 -0.4336 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5584 3.0351 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3670 1.4127 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 7 2 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 9 2 0 0 0 0 + 2 12 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 20 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 24 1 0 0 0 0 +M END +> +3647 + +> +0.6 + +> +1 +2 + +> +26 +1 1.45 +10 -0.87 +11 -0.91 +12 -0.98 +13 -0.01 +14 0.1 +15 -0.01 +16 -0.14 +17 -0.15 +18 0.72 +19 -0.15 +2 1.45 +20 1.16 +21 0.15 +24 0.15 +25 0.4 +26 0.42 +27 0.42 +28 0.42 +3 -0.34 +4 -0.34 +5 -0.34 +6 -0.65 +7 -0.65 +8 -0.65 +9 -0.65 + +> +2.6 + +> +10 +1 10 cation +1 10 donor +1 11 donor +1 12 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +6 1 10 11 13 14 18 rings +6 13 14 15 16 17 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E3F00000001 + +> +36.4665 + +> +50.825 + +> +10608611 8 18409444799890136725 +10616163 171 18266744769131446031 +10967382 1 18337674238342442679 +10980938 120 18408044017781402252 +11132069 177 18265890263775731859 +11680986 33 18412258424280788266 +11715629 250 18269549597354910405 +12553582 1 18193844738606572070 +13140716 1 18411699863805036299 +13380535 21 18409739477390593357 +14144814 61 18409167710027549467 +14178342 30 18338506551549371704 +14223421 5 18337391655417195851 +15196674 1 18410013238526867246 +15219456 202 18411415150423003519 +15375462 6 18335985375797704645 +15442244 35 18339364054559909139 +15536298 74 18342459269917762022 +16945 1 18266742376691873467 +17492 89 18410574015628705227 +18186145 218 18412549777698233877 +18981168 100 18263906839388731397 +19591789 44 17328873599900927439 +20510252 161 17765441228528384753 +20645477 70 18342174492517844311 +21267235 1 18410303509644605479 +21501502 16 18410577305414456499 +21524375 3 18122064470907601196 +221490 88 18335991925327912394 +2255824 54 18335144219422178206 +2334 1 18338797922098908011 +23366157 5 18040435512354239990 +23402539 116 18053089632374601862 +23419403 2 16979789236839621432 +23463225 33 18408603677536569751 +23558518 356 18261392282392735699 +23559900 14 18410005550530074108 +2748010 2 18410293635593387191 +335352 9 18121780530466480935 +350125 39 18411144653551506569 +5104073 3 18410577301626022243 +58051976 378 18266737068033142141 +7364860 26 18343865545690575162 +74978 22 18410576154368502431 +7832392 63 18410859823836176548 +81228 2 17622172260963599650 +9709674 26 18337393837208373887 + +> +359.05 +6.8 +2.79 +0.94 +2.69 +0.11 +-0.18 +0.2 +-0.05 +-1.02 +0.07 +-0.22 +0.37 +0.2 + +> +751.654 + +> +205 + +> +2 +5 +10 + +$$$$ +3646 + -OEChem-09031415243D + + 31 33 0 1 0 0 0 0 0999 V2000 + 2.9599 -0.7425 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9860 1.6574 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5496 -2.2841 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1538 -0.1203 -0.3757 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6789 -0.2170 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6619 1.1925 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9582 1.9588 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9914 -0.9690 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1600 1.0700 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5271 -0.9300 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5579 1.8859 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7071 -0.2163 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7220 1.1526 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3945 -0.8789 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7654 0.4507 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2236 -3.0098 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8821 2.7479 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1202 2.4426 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9442 -1.7678 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1060 -1.4353 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1399 0.7864 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0723 1.6575 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5870 2.9666 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 -1.2231 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3966 -1.7532 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2569 -0.2672 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3819 0.5234 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4255 0.3667 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2776 -3.1410 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7642 -4.0001 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1281 -2.5174 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 +M END +> +3646 + +> +0.6 + +> +1 +2 +3 + +> +17 +1 -0.36 +10 0.08 +11 -0.15 +12 0.08 +13 0.08 +14 0.27 +15 0.56 +16 0.28 +2 -0.36 +23 0.15 +3 -0.36 +4 -0.81 +5 -0.14 +6 -0.14 +7 0.14 +8 0.41 +9 0.27 + +> +2.4 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 cation +5 1 2 12 13 15 rings +6 4 5 6 7 8 9 rings +6 5 6 10 11 12 13 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E3E00000001 + +> +50.1754 + +> +35.7 + +> +108231 29 18201159978434210161 +10967382 1 18411138068976251614 +10980938 120 18410575046034857531 +11132069 177 18412821378355376416 +11471102 20 18411131459522808141 +11578080 2 17025995121748258158 +11806522 49 18341891956720614855 +12032990 46 18341619212943035404 +12553582 1 17545039299614120923 +13140716 1 18195245748543551003 +13221675 6 18342175566132573727 +13380535 76 18408323302108722067 +14178342 30 18268138765081141880 +14251717 144 18411416237081436503 +14325111 11 18412827988336554988 +14614273 12 18260821566848507421 +15196674 1 18412546500480015853 +15309172 13 18337962284524274769 +15375462 189 18341900649771403945 +15442244 35 17979355261671222211 +15536298 74 18201158763237676174 +16945 1 18337952268644845933 +18186145 218 18411985754013700620 +19021347 11 18409446964263639923 +193761 8 17978228257884145724 +19591789 44 18411421695964160430 +200 152 18130498709035552757 +20201158 50 18407760339602493803 +20510252 161 18273497892139764392 +20645476 183 17752220623727984606 +20645477 70 18342453708541957519 +21267235 1 18340778099480297831 +21501502 16 18266739074062372563 +21524375 3 18341612654839243190 +2334 1 17906733957454947615 +23402539 116 18270952561354458870 +23402655 69 18342168956631819973 +23463225 33 18336826399082199840 +23552423 10 18337393725512304789 +23559900 14 18125150542200985650 +2748010 2 17691689304182967804 +2871803 45 18410851071162195967 +3312278 4 18341333314630246137 +335352 9 18051696542388504588 +33824 294 18409165528379569323 +34934 24 18340483353540004045 +4072396 5 18263059094279886307 +43471831 8 18408318865576310450 +5104073 3 18412827966972222929 +528886 8 18411695529966782488 +53812653 166 18343018869886597320 +54173680 148 17977387458033233042 +7364860 26 18197218048949670734 +81228 2 17617928579592629786 +8809292 202 18188776170686544043 + +> +306.68 +5.99 +2.56 +0.67 +2.44 +1.23 +0.04 +-0.31 +-0.34 +-0.71 +0.43 +0.05 +0.1 +-0.37 + +> +667.147 + +> +167.1 + +> +2 +5 +10 + +$$$$ +3639 + -OEChem-09031415243D + + 25 26 0 0 0 0 0 0 0999 V2000 + 2.7010 -2.4152 -0.0041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3843 1.2390 0.0262 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9884 0.8025 0.1072 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6655 1.5600 1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1586 2.2718 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8058 2.1097 0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9631 -0.1273 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5780 0.1713 -0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3503 -1.8587 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2964 1.0065 -1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9702 0.1815 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1247 -1.2131 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6052 -1.1526 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2871 0.7920 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4314 0.0008 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0498 -1.9826 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3139 -1.3856 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4034 -1.7454 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8572 -1.0340 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3584 1.8756 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7350 0.1603 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3647 -2.8719 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0290 -3.0687 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2437 1.9587 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0330 0.4290 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 15 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 16 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 +M END +> +3639 + +> +0.6 + +> +1 +2 + +> +23 +1 -0.18 +10 -0.98 +11 -0.01 +12 0.1 +13 0.72 +14 -0.15 +15 -0.01 +16 -0.15 +17 0.18 +2 1.45 +20 0.15 +21 0.42 +22 0.4 +23 0.15 +24 0.42 +25 0.42 +3 1.45 +4 -0.65 +5 -0.65 +6 -0.65 +7 -0.65 +8 -0.91 +9 -0.87 + +> +1.6 + +> +10 +1 10 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 cation +1 9 donor +6 11 12 14 15 16 17 rings +6 2 8 9 11 12 13 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E3700000001 + +> +23.9785 + +> +50.827 + +> +10498660 4 18261675973092958724 +10608611 8 18410286986852085604 +10967382 1 18411134783363355843 +11132069 177 18340481274306139705 +12403259 226 18410565189290901312 +12491281 212 18339935843471512961 +12932764 1 17969791769562310763 +13140716 1 18267587905344451739 +13380535 21 18339092509515925266 +13380535 76 18410288116560801506 +14144814 61 18410291406436743352 +14223421 5 18410292523128441579 +14614273 12 18335976511101380149 +14897335 6 18411694366083535574 +15219456 202 18411696552179840671 +15375462 6 18408884044396017367 +15442244 35 18196370325526834090 +15536298 74 18343300328015929810 +15775835 57 18410863126908724177 +16945 1 18339927146147193283 +17802600 8 18411129251593132728 +18186145 218 18200036123021107140 +200 152 18059280037831862567 +20510252 161 18126568048664223936 +20671657 1 18340489976295042042 +21501502 16 18411985719522047747 +21524375 3 18410011039751830298 +2334 1 18410857646266814278 +23366157 5 18041001700866502962 +23402539 116 18268698575476636695 +23463225 33 18334852810159842074 +23557571 272 18055642964530284454 +23559900 14 18269265786264520666 +2748010 2 18410858715734802631 +3071541 158 18047192947467577350 +350125 39 18410016498401724602 +5104073 3 18410854330752555299 +58051976 378 18413383245997845956 +7364860 26 18341892948884927510 +74978 22 18267864978058681467 +81228 2 18050007997565844522 +9709674 26 18411700980291512655 + +> +321 +6.48 +2.53 +0.91 +0.46 +0.34 +0.07 +-0.93 +0.06 +0.26 +0.01 +0.14 +-0.41 +-0.08 + +> +651.371 + +> +187.1 + +> +2 +5 +10 + +$$$$ +3606 + -OEChem-09031415243D + + 42 43 0 1 0 0 0 0 0999 V2000 + 3.7663 2.9898 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7593 2.9917 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6498 -1.6155 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6488 -1.6124 -0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4956 -2.9015 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4960 -2.8985 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4942 -0.3674 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4916 -0.3647 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7084 -2.9752 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7406 -2.9399 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7105 0.5098 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7070 0.5181 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0068 -0.1677 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0036 -0.1707 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4807 1.6485 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4759 1.6565 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7772 0.9710 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7723 0.9677 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0140 1.8791 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0085 1.8813 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3369 -1.6101 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3373 -1.6022 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8246 -3.0133 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8875 -3.7806 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8996 -3.7736 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7911 -3.0344 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1987 -3.9488 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4489 -2.2070 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4116 -2.8566 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4808 -2.7867 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2281 -3.9164 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4725 -2.1813 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3005 0.3396 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2975 0.3525 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8364 -0.8649 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8341 -0.8727 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6579 2.3482 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6525 2.3605 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1909 1.1448 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1855 1.1368 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8272 3.5051 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8199 3.5113 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 41 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 35 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 36 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 37 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 +M END +> +3606 + +> +0.8 + +> +1 +5 +4 +2 +3 +6 + +> +26 +1 -0.53 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.53 +20 0.08 +3 0.14 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.14 +40 0.15 +41 0.45 +42 0.45 +7 -0.14 +8 -0.14 + +> +5 + +> +7 +1 1 donor +1 10 hydrophobe +1 2 donor +1 9 hydrophobe +4 3 4 5 6 hydrophobe +6 7 11 13 15 17 19 rings +6 8 12 14 16 18 20 rings + +> +20 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000E1600000001 + +> +53.3991 + +> +35.523 + +> +10165383 225 18194151609614251133 +10498660 4 18194115441863184053 +10871710 139 18047761678331161981 +12173636 292 18340210811625835965 +12633257 1 17756728333739472881 +12788726 201 18049717726422082987 +128993 33 18410586079779759425 +13132413 78 17979630144242431018 +13134695 92 17756982307571165906 +13140716 1 18265050228634401547 +13294875 104 18343015554656992184 +133893 2 17604689137166636506 +13965767 371 18114169818406640228 +14142880 1 18263644142130436157 +14178342 30 18339350972195163672 +14386348 128 18339093639018704936 +14614273 12 18190448536214341087 +14955137 171 18050015393574017922 +15238133 3 17472152678003317481 +15490181 7 18338811073115045838 +16945 1 18338229341654702558 +17134986 127 18339931402602163101 +17357779 13 17627222704406553607 +18785283 64 18120387466477423745 +18981168 100 18411135839888211969 +20510252 161 17978226385309832348 +20600515 1 17982723074725967466 +20645476 183 18270965644004196743 +20671657 1 18336828580788338798 +20739085 24 17477215928943530018 +21041028 32 17686340867556765116 +21501502 16 18410848867353960078 +21524375 3 18411429418114703586 +23175994 123 17686345265281600931 +23402539 116 17692244557961573246 +23419403 2 16463415811135824182 +23557571 272 17981891053217514798 +23558518 356 18264214767116646862 +238 59 18119793726056509933 +283562 15 18049719912529132418 +305870 269 18335137613883679344 +350125 39 18410293609739713515 +469060 322 17973448990408106755 +589210 1 18338503196974665478 +6442390 28 18193583235248880755 +6992083 37 18050829044942037738 +74978 22 18342452591233366086 +7808743 9 18339369689668602784 +81228 2 17835532891459711250 + +> +399.85 +5.99 +4.08 +1.36 +0 +1.56 +0 +-4.09 +0 +-0.02 +0.02 +0 +-0.08 +-1.6 + +> +841.685 + +> +225.7 + +> +2 +5 +10 + +$$$$ +3604 + -OEChem-09031415243D + + 44 43 0 0 0 0 0 0 0999 V2000 + -4.3643 -0.0222 -0.0070 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.3644 0.0228 -0.0039 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.0823 -0.7669 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0819 0.7659 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9297 0.2260 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9296 -0.2273 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5821 -0.4968 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5819 0.4955 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5578 -0.9883 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4841 0.8936 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4686 0.8512 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5573 0.9880 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4740 -0.9378 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4800 -0.8036 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0411 -1.4059 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0697 -1.4077 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0478 1.4372 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0613 1.3735 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9441 0.8435 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9471 0.8956 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9532 -0.8674 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9382 -0.8749 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5244 -1.1391 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5020 -1.1498 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5128 1.1340 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5128 1.1524 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4995 -1.5912 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4839 -0.4063 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4862 -1.6236 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8099 1.7474 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5130 1.2652 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2574 0.3061 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7989 1.7103 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2271 0.2346 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4978 1.2175 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4838 0.4071 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4930 1.6557 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4909 1.5567 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8012 -1.7874 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5027 -1.3104 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2391 -0.3837 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8097 -1.6650 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2461 -0.1553 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5099 -1.1672 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 +M CHG 2 1 1 2 1 +M END +> +3604 + +> +0.8 + +> +1 +7 +24 +18 +8 +4 +25 +16 +19 +23 +11 +10 +6 +2 +17 +3 +15 +13 +5 +22 +9 +20 +12 +21 +14 + +> +10 +1 -1.01 +10 0.5 +11 0.5 +12 0.5 +13 0.5 +14 0.5 +2 -1.01 +3 0.5 +4 0.5 +9 0.5 + +> +7 + +> +3 +1 1 cation +1 2 cation +4 5 6 7 8 hydrophobe + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E1400000001 + +> +44.9886 + +> +15.223 + +> +10680689 15 17821731641646410217 +10912923 1 18411138038916749163 +11287383 113 18410575123454947690 +12091667 2 17458344147618978729 +13533116 47 15913055279074819710 +14123238 8 18410573998036353027 +1420 363 18409173233714396219 +14251718 22 18408603694690097643 +17834072 33 18333728043850091499 +17834076 25 17704074010275039968 +17844677 252 17894633651392026957 +19489759 90 17203608173052164995 +200 152 17131835365247234987 +20281389 69 17603862257283345605 +20645477 70 17989213603628519454 +220451 1 18187090545961590946 +22485316 2 18186799197176677146 +23402539 116 18187076257042941869 +23402655 69 18060138752044374214 +300161 21 18409160043800978970 +42788 4 18413671322529207344 +522135 26 17458344135404015898 +5374978 207 18272364274751197032 +542803 24 17989489619052599136 +57483677 66 18408320008042963715 +90127 26 17530686510990019781 + +> +278.15 +15.25 +1.11 +1.06 +0 +0 +0.05 +0 +0.06 +0 +-0.03 +0 +0 +0 + +> +500.411 + +> +183.8 + +> +2 +5 +10 + +$$$$ +3590 + -OEChem-09031415243D + + 29 28 0 1 0 0 0 0 0999 V2000 + 3.3465 -0.8464 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0122 -0.7968 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9635 -0.5983 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3208 -0.0110 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2728 0.0855 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5591 -0.6244 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8278 -0.0216 0.3334 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4953 -0.0106 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5528 1.3926 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0069 1.4309 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9025 -0.5823 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9412 -1.6637 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2272 0.0747 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2870 1.1307 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6311 -0.5964 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4913 -1.6834 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7364 -0.0479 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3072 -1.0075 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8295 0.7036 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5264 0.2456 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4588 1.3962 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5696 1.7369 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8481 2.1215 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9581 1.8342 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0042 1.5250 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2202 2.0750 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2440 -1.7373 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8335 -0.4147 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9122 -1.7551 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 28 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 +M END +> +3590 + +> +0.6 + +> +1 +34 +27 +24 +4 +33 +35 +13 +28 +29 +8 +17 +31 +16 +30 +32 +7 +3 +2 +36 +15 +9 +20 +5 +10 +19 +12 +25 +21 +23 +6 +26 +22 +18 +11 +14 + +> +7 +1 -0.68 +2 -0.99 +27 0.4 +28 0.36 +29 0.36 +4 0.28 +7 0.27 + +> +4 + +> +5 +1 1 acceptor +1 1 donor +1 2 cation +1 2 donor +3 4 8 9 hydrophobe + +> +10 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E0600000001 + +> +8.8545 + +> +25.371 + +> +11062470 55 11097854103325807199 +12162725 195 18334858320449940973 +12932764 1 17346313817048651639 +14144814 61 17821727225982232097 +14325111 11 18411140233850752437 +14390081 3 17775280552068995825 +170605 34 18114748260512306732 +18186145 218 17894348873748573325 +190213 19 18412260640541902663 +20645477 70 14273723036920921139 +20711983 171 18411987935920403501 +21028194 46 17989208139875951159 +3248919 1 18408878551269982727 + +> +194.94 +6.81 +1.2 +0.94 +3.21 +0.46 +-0.31 +0.06 +-0.09 +0.17 +0.17 +-0.73 +-0.03 +-0.12 + +> +352.872 + +> +126.8 + +> +2 +5 +10 + +$$$$ +3585 + -OEChem-09031415243D + + 64 67 0 1 0 0 0 0 0999 V2000 + 5.5293 -0.7949 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5308 -0.7954 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4844 -1.3943 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4858 -1.3941 -1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0246 1.1793 0.2689 N 0 3 0 0 0 0 0 0 0 0 0 0 + -7.0260 1.1792 -0.2686 N 0 3 0 0 0 0 0 0 0 0 0 0 + 5.5143 0.9718 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5157 0.9717 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4331 0.6887 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4346 0.6882 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0440 -0.4454 0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.0454 -0.4455 -0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.9448 -0.7286 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9463 -0.7291 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8504 0.5108 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3135 2.6857 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8519 0.5110 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3149 2.6856 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5098 -0.4453 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5112 -0.4455 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7982 -0.1328 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8325 -0.7583 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8354 -0.7579 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7952 -0.1326 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7247 -0.4454 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7218 -0.4454 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4034 -0.1329 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4379 -0.7583 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4408 -0.7580 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4006 -0.1325 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0264 1.7134 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3028 1.2172 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0278 1.7132 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3040 1.2173 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5227 0.7644 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9650 1.3660 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5241 0.7640 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9665 1.3653 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1955 -1.0352 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4170 -1.4557 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1970 -1.0359 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4185 -1.4561 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 0.8811 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7388 -0.5717 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9012 0.7767 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0112 3.0396 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3854 2.8407 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7401 3.1963 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9027 0.7770 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5026 0.8816 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7404 -0.5714 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0126 3.0398 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3868 2.8406 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7415 3.1961 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8057 -2.0818 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8067 -2.0813 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3089 0.1094 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3516 -1.0139 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3546 -1.0133 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3056 0.1103 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8893 0.1445 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9528 -1.0381 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9557 -1.0376 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8865 0.1453 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 55 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 56 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 49 1 0 0 0 0 + 17 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 18 52 1 0 0 0 0 + 18 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 24 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 57 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 58 1 0 0 0 0 + 23 29 2 0 0 0 0 + 23 59 1 0 0 0 0 + 24 30 2 0 0 0 0 + 24 60 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 29 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 30 1 0 0 0 0 + 27 61 1 0 0 0 0 + 28 62 1 0 0 0 0 + 29 63 1 0 0 0 0 + 30 64 1 0 0 0 0 +M CHG 2 5 1 6 1 +M END +> +3585 + +> +0.8 + +> +1 +47 +31 +45 +8 +51 +29 +50 +56 +19 +9 +2 +32 +7 +66 +30 +57 +6 +15 +40 +43 +55 +26 +60 +11 +41 +59 +28 +58 +14 +61 +54 +21 +27 +63 +18 +33 +16 +65 +38 +53 +10 +13 +25 +22 +62 +49 +4 +23 +34 +42 +64 +39 +24 +36 +17 +35 +5 +37 +48 +44 +3 +12 +46 +20 +52 + +> +38 +1 -0.56 +10 0.5 +11 0.7 +12 0.7 +13 0.28 +14 0.28 +15 0.5 +16 0.5 +17 0.5 +18 0.5 +19 -0.14 +2 -0.56 +20 -0.14 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.68 +30 -0.15 +4 -0.68 +5 -1.01 +55 0.4 +56 0.4 +57 0.15 +58 0.15 +59 0.15 +6 -1.01 +60 0.15 +61 0.15 +62 0.15 +63 0.15 +64 0.15 +7 0.5 +8 0.5 +9 0.5 + +> +5.4 + +> +12 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 cation +1 6 cation +6 1 5 7 9 11 13 rings +6 19 21 23 25 27 29 rings +6 2 6 8 10 12 14 rings +6 20 22 24 26 28 30 rings + +> +30 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000E0100000001 + +> +109.2163 + +> +60.975 + +> +10 15 18410293605998088403 +10066227 112 18131348626464224977 +10066227 49 9655309128640482060 +10625338 86 18341332215361627529 +106641 1 16588314882575962257 +11135609 127 16629952357418151184 +11135926 11 14345785063750240155 +11181472 205 18058457495385804305 +11315181 36 17894351078142787093 +11386260 185 13182729373576941770 +11456790 92 17894623756531435464 +11578821 258 18272652367841137681 +11646440 116 16225766307135410724 +11719270 70 16415480424395927478 +11991303 11 16630517475032202004 +12166972 35 13398629467943068322 +12236239 1 16081088177506241467 +125118 31 18334860524100902172 +12516196 113 17167581600800023150 +12539765 74 18335990809285457150 +13533116 47 18114458964738052882 +13668630 136 11815893457774551673 +13685833 64 11818994084733071502 +14251757 52 18411978070681185368 +14251764 18 15719397247601296083 +14344974 204 8429440525442829801 +14344974 52 18411695505515946301 +14849402 71 16443642292774215252 +14856354 85 18187651332275186863 +14933364 13 18410576184174810624 +15131766 46 17984411104606336300 +15183329 4 16343705421703985235 +15419008 47 18410853256863751961 +15461852 350 17989481940721777717 +15716309 27 13334737929678967727 +1577012 14 18412257341770168791 +15849732 13 18060701705865703037 +17093844 174 17821446864304033737 +1754908 1 16153428367491845200 +18335252 114 17561361786273150640 +2026 5 11239462379838897364 +21033648 29 18262509407982267920 +21130935 74 17821728312451372411 +21150785 3 17060336331917291373 +21781051 124 10809632467870737592 +21781055 127 17314243167854127126 +21792961 116 17775008930021594662 +22149856 69 16443625692910056348 +22224240 67 18113335327424322274 +23559900 14 16588590923395494884 +23576562 1 17059197306622586237 +24771293 8 17531809194636050460 +3004659 81 15410891864153898114 +3178227 256 13695874713822896804 +335352 9 15770055042527389289 +3383291 50 15357700799085629449 +34797466 226 17968387805711122030 +4073 2 18131355240788233871 +4093350 32 18186799141674938498 +4339292 15 8357961236287743561 +4340502 62 18040711485958412450 +437795 83 17417814968732234305 +444735 82 18261115227149181404 +44802255 64 18131062703161770047 +4625314 4 18272090517788688158 +49967989 163 14116934938528498253 +504579 68 15697997448500309676 +5104073 3 15647879427878716872 +5385378 56 17168138988528424426 +54039377 194 13254500000023930797 +5758199 1 17240485797152848443 +5937810 71 18060143081826031665 +59682541 35 15502383347903971669 +59755656 215 13758364366603540964 +636775 8 14979947126087233093 +9689198 14 18410014338033330600 + +> +583.95 +27.95 +1.59 +1.49 +0.05 +1.23 +0 +11.92 +0 +0 +0 +0 +-0.24 +1.31 + +> +1243.464 + +> +326.9 + +> +2 +5 +10 + +$$$$ +3559 + -OEChem-09031415243D + + 49 51 0 0 0 0 0 0 0999 V2000 + 9.1803 -0.0588 0.2206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7674 1.3659 0.4286 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9355 1.3073 -1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1855 -0.6296 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4668 -0.3825 0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1737 0.3608 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4552 -0.9541 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5665 0.8940 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9271 -0.8337 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0327 0.9277 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9945 -0.3371 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6953 0.2547 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5758 -1.7227 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3272 -0.9664 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4476 1.3792 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1067 -1.7286 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7146 -1.0632 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8351 1.2823 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7373 -0.8510 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4685 0.0611 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0807 -0.2595 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9585 -0.9445 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3937 0.9506 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2149 -0.3905 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6502 1.5046 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5608 0.8341 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7352 -1.7553 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7465 -1.2700 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9094 1.9158 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9015 0.2697 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5799 -1.8422 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5750 -0.1698 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6988 1.2257 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6789 1.7007 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3218 -0.0251 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3792 0.4030 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2024 -2.4451 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3034 -2.0950 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9840 1.4897 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7909 -1.8683 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9772 2.3433 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4315 -1.3923 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4672 -2.7523 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1956 -2.0207 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4102 2.1673 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7205 -1.9060 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6925 1.4858 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9259 -0.9138 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9195 2.4585 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 41 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 47 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 49 1 0 0 0 0 +M END +> +3559 + +> +0.8 + +> +1 +443 +437 +168 +99 +236 +408 +450 +409 +169 +51 +386 +2 +227 +394 +204 +199 +310 +279 +370 +327 +326 +112 +73 +369 +392 +403 +200 +57 +293 +182 +438 +15 +97 +81 +231 +387 +416 +259 +224 +245 +215 +250 +78 +61 +319 +75 +229 +359 +213 +400 +209 +424 +6 +206 +43 +122 +334 +448 +33 +47 +295 +178 +273 +230 +291 +98 +141 +451 +323 +107 +473 +110 +248 +208 +114 +371 +434 +217 +401 +341 +405 +297 +120 +308 +256 +3 +276 +313 +404 +109 +8 +457 +477 +72 +421 +471 +284 +299 +162 +222 +74 +79 +104 +487 +466 +63 +221 +459 +292 +244 +119 +436 +216 +86 +255 +472 +155 +116 +50 +311 +283 +335 +294 +133 +358 +195 +482 +131 +439 +77 +118 +68 +378 +44 +329 +249 +12 +290 +480 +121 +212 +102 +447 +253 +270 +87 +474 +49 +318 +95 +445 +396 +422 +268 +322 +414 +306 +425 +272 +444 +374 +373 +58 +338 +108 +483 +381 +25 +60 +235 +175 +214 +30 +260 +10 +475 +430 +336 +288 +80 +296 +242 +357 +410 +65 +103 +17 +263 +280 +391 +285 +289 +305 +383 +219 +129 +11 +138 +269 +172 +101 +360 +390 +262 +211 +382 +258 +376 +234 +225 +92 +332 +243 +274 +7 +412 +56 +302 +456 +435 +355 +55 +343 +346 +307 +142 +317 +300 +181 +146 +190 +372 +191 +282 +139 +106 +193 +125 +402 +399 +16 +375 +349 +76 +171 +85 +316 +485 +287 +148 +156 +240 +210 +406 +418 +304 +32 +40 +423 +442 +154 +105 +460 +94 +247 +66 +454 +166 +463 +486 +325 +170 +254 +461 +361 +207 +395 +413 +31 +339 +388 +96 +163 +467 +365 +164 +261 +264 +117 +301 +201 +115 +144 +20 +239 +312 +356 +347 +367 +128 +397 +197 +89 +39 +14 +137 +351 +238 +111 +465 +278 +62 +275 +27 +151 +368 +330 +45 +5 +389 +205 +363 +186 +83 +468 +9 +440 +352 +152 +303 +177 +320 +426 +173 +393 +331 +187 +362 +127 +257 +277 +167 +22 +223 +377 +267 +18 +64 +194 +4 +180 +48 +82 +478 +143 +470 +159 +353 +59 +420 +398 +427 +198 +417 +42 +46 +29 +88 +13 +469 +158 +34 +52 +476 +481 +26 +93 +380 +233 +286 +140 +446 +309 +145 +153 +455 +484 +38 +23 +441 +453 +192 +157 +100 +69 +71 +37 +428 +407 +385 +479 +411 +183 +35 +174 +337 +126 +160 +433 +298 +113 +147 +462 +271 +419 +340 +123 +176 +161 +28 +84 +91 +185 +314 +228 +19 +226 +246 +344 +132 +124 +149 +24 +252 +232 +130 +165 +179 +196 +464 +348 +67 +449 +251 +189 +342 +237 +36 +452 +345 +90 +188 +384 +202 +41 +366 +379 +54 +220 +241 +184 +333 +281 +203 +324 +364 +21 +135 +415 +265 +136 +321 +53 +431 +315 +218 +134 +150 +328 +70 +350 +266 +432 +458 +429 +354 + +> +32 +1 -0.18 +10 0.27 +11 0.27 +12 -0.14 +14 -0.15 +15 -0.15 +16 0.06 +17 -0.15 +18 -0.15 +19 0.42 +2 -0.19 +20 0.18 +21 0.09 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.19 +3 -0.68 +39 0.4 +4 -0.57 +40 0.15 +41 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +6 0.42 +9 0.27 + +> +7.2 + +> +7 +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 cation +6 12 14 15 17 18 20 rings +6 21 22 23 24 25 26 rings +6 5 6 7 8 9 10 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000DE700000001 + +> +63.1694 + +> +35.522 + +> +10 15 17385721371220542769 +10165383 225 18335419055044158971 +10299344 5 12973604443315717258 +10391435 84 11167645582555973613 +106641 1 10953744408565733942 +10670039 82 18335977589513217797 +10674148 151 17749105609045637904 +10730089 173 18334575733593710753 +11135609 99 9943223962371904585 +11135926 11 16630535037438499759 +11315181 36 8574715711396659503 +11646440 116 16153427250836752156 +11719270 70 17704354355855356606 +11724838 91 9151172056804934242 +11796584 16 18408886274260069370 +12166972 35 13551193298749729190 +12516196 113 11312058746709548971 +12664476 115 18411134724257628817 +12838862 33 16774069653388966614 +13914758 101 18408603643699025656 +14150022 121 13046211755246876479 +14251752 14 18413387622727762995 +14251764 18 13623529060839541250 +14251764 46 18186238437825381755 +1454969 45 12319735886536998706 +14675020 138 18335686257934658570 +14849402 71 14924240368685247038 +14856354 85 14779551205606782651 +14933364 13 18333169470742423945 +15119646 104 16630253506305447743 +15142383 8 18342458149532587020 +15183329 4 17203890756320393931 +15716309 27 11458423544439627627 +15728490 51 11746944195961795409 +1577012 14 17967803943298159691 +18335252 98 8502658112815759920 +18608769 82 18336549404458246027 +19611394 137 17459488813271738003 +19841028 212 18262234418792030578 +20238998 120 18272370884680446944 +20281389 69 18186518808679005789 +21033648 29 18339068415276857392 +21095086 128 8142089762881835848 +21150785 3 14045742625211411851 +21267235 1 11819270054026159530 +21298829 104 16415491428217852451 +21315759 40 14345794954579887027 +21365058 27 15719110258165978155 +21585482 111 18191867817866460589 +21756936 100 18260263067277932315 +21792934 111 17847053390719614144 +22224240 67 13686296877430162492 +23559900 14 17346025796594627563 +246663 6 12324240559753322618 +28498 318 18272091583119879798 +3009799 131 17918274264154596330 +3633792 109 18272655641290901634 +4073 2 18041001803560746170 +4098825 35 18410292536292963851 +4325135 7 14620797102675672648 +4339292 15 17417240070612286407 +5385378 56 17531241721481115050 +5758199 1 16442782423178356145 +59682541 35 12396306962895970117 +5969126 39 15410899535197331713 +59755656 520 17676203598388548291 +6009941 240 18334577975218785402 +6081469 158 18343868789139853214 +9953998 17 17603590725703927505 + +> +512.94 +27.8 +1.55 +1.03 +3.06 +0.01 +0.09 +6.74 +-0.77 +0.77 +-0.02 +0.48 +0.06 +0.8 + +> +1081.103 + +> +289.9 + +> +2 +5 +10 + +$$$$ +3519 + -OEChem-09031415243D + + 24 24 0 0 0 0 0 0 0999 V2000 + 0.3268 -2.5685 -0.3483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5577 2.7422 -0.4689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8331 0.5627 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5375 0.9415 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7329 0.1053 -0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0520 -1.3299 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0681 0.0585 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3560 0.3802 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4479 -1.2654 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9932 1.0878 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7669 -1.5633 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3121 0.7896 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2503 0.6137 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6990 -0.5360 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4099 -0.0184 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7878 -0.4102 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4077 1.2661 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0847 -2.5910 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0509 1.5784 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7259 -0.7681 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3334 -0.7059 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1432 1.0150 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7269 -2.0767 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1207 -1.6105 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 13 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 15 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 14 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 19 1 0 0 0 0 + 14 20 1 0 0 0 0 +M END +> +3519 + +> +0.6 + +> +1 +9 +17 +25 +13 +18 +20 +12 +26 +15 +23 +4 +19 +24 +11 +2 +7 +22 +5 +21 +8 +10 +6 +14 +16 +3 + +> +22 +1 -0.18 +10 0.18 +11 -0.15 +12 -0.15 +13 0.72 +14 -0.15 +15 0.55 +18 0.15 +19 0.15 +2 -0.18 +20 0.15 +21 0.4 +22 0.4 +23 0.4 +24 0.4 +3 -0.57 +4 -0.66 +5 -0.85 +6 -0.85 +7 -0.14 +8 0.2 +9 0.18 + +> +3 + +> +5 +1 3 acceptor +1 4 donor +1 5 donor +1 6 donor +6 7 9 10 11 12 14 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000DBF00000001 + +> +45.8999 + +> +25.502 + +> +10219947 1 18408888408446695884 +11471102 20 18409443682924281341 +14251717 144 18409728447840737326 +14993402 34 18410863161553110966 +15207287 21 17821730502979229090 +15477762 27 18409730655532970732 +15775835 57 18335988652868281438 +16945 1 18336281110086962824 +18186145 218 18342185470221741157 +200 152 18273208686469268709 +20201158 50 18408605829563397291 +20606313 2 18335420157964608644 +20645477 70 18408602539813627471 +21501925 9 18411132515726027680 +21730867 7 18335420170685772438 +221490 88 18262809591034763954 +22959321 4 18337392742054490767 +23419403 2 16328708221041266470 +23559900 14 18411414020630294522 +2748010 2 18121204395469895484 +3060560 45 18412265030067187918 +3286 77 18187361021584851556 +57005193 9 18340759373834545351 +57812782 119 18113899364125327361 +58051976 378 18341613745613191573 +581208 293 18409729556211246990 +69090 78 18334572451964351099 +7364860 26 18411702123042586940 +9709674 26 18410016524720745775 + +> +291.62 +6.56 +2.31 +0.85 +5.71 +0.04 +0.16 +0.22 +0.06 +-1.36 +-0.36 +0.1 +-0.1 +-0.22 + +> +590.468 + +> +171.1 + +> +2 +5 +10 + +$$$$ +3518 + -OEChem-09031415243D + + 36 36 0 0 0 0 0 0 0999 V2000 + -0.8292 0.6387 0.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8897 0.6933 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1733 0.3662 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8483 -1.4851 -0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0123 -0.2957 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8264 1.7144 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4446 -1.6774 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2909 1.2617 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8256 -1.7690 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6822 0.3609 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9624 -0.9855 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5221 1.1998 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5535 0.0951 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8869 -0.1172 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7570 0.0715 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1191 -0.4111 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6576 2.3258 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6905 2.3794 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4432 -2.3596 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6877 -2.0689 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9119 2.1657 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5719 0.7897 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6109 -1.4960 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9916 -2.8297 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5522 0.9120 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7590 0.1626 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9871 -0.8560 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5485 -1.5934 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7258 1.7642 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6286 1.9060 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5275 -0.6383 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3546 -0.4293 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3640 1.3575 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9673 -0.2505 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7004 -2.0204 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9792 -2.0069 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 33 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 35 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 +M END +> +3518 + +> +0.6 + +> +1 +46 +42 +87 +93 +92 +66 +99 +71 +51 +25 +101 +12 +106 +86 +90 +7 +74 +55 +72 +98 +62 +47 +91 +70 +10 +9 +64 +61 +76 +30 +78 +36 +58 +44 +94 +100 +31 +107 +40 +80 +82 +34 +57 +5 +105 +68 +15 +52 +16 +97 +26 +77 +60 +56 +81 +63 +18 +3 +24 +88 +4 +69 +65 +32 +2 +54 +21 +23 +6 +14 +83 +53 +73 +84 +96 +35 +39 +89 +45 +38 +11 +103 +43 +50 +104 +85 +8 +79 +41 +75 +20 +95 +17 +37 +27 +59 +67 +19 +29 +28 +102 +49 +48 +13 +33 +22 + +> +13 +1 -0.81 +12 0.27 +13 0.25 +14 0.55 +2 -0.7 +3 -0.85 +33 0.4 +34 0.4 +35 0.4 +36 0.4 +4 -0.85 +5 0.27 +6 0.27 + +> +4.6 + +> +4 +1 1 cation +1 3 donor +1 4 donor +4 2 3 4 14 cation + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000DBE00000001 + +> +32.0785 + +> +20.353 + +> +10014705 185 17821447984452195812 +11127187 94 18261956348868985167 +11615757 297 15985101946668187624 +12555020 224 18263076626426546390 +15375358 24 18410292519371401530 +15775835 57 17385994053824114119 +17834072 14 18341043112174228664 +17870717 6 18342189842598688742 +18186145 218 17821999943357349253 +200 152 17346596382857352092 +20279233 1 18411987944947804538 +20645476 183 17385996291581528067 +20645477 70 17987801800749598646 +20871999 31 18337098013130750773 +22485316 2 18343301457671047184 +23402539 116 18409443652849389508 +23402655 69 18335980866029712012 +23403322 49 18342738524507390910 +23559900 14 18340761624582083392 +27216 239 9511469935209962047 +4175511 318 16660082196088948855 +4921388 177 17530972418298984235 +58051976 100 18410298020834150340 +93112 12 18335140916476419412 +9709674 26 18341900658308896118 +9882013 296 11167939173429593478 + +> +268.19 +8.51 +1.79 +0.98 +11.09 +0.31 +-0.02 +0.62 +2.4 +-1.23 +-0.16 +-0.72 +0.19 +0.11 + +> +512.768 + +> +160.4 + +> +2 +5 +10 + +$$$$ +3516 + -OEChem-09031415243D + + 28 28 0 1 0 0 0 0 0999 V2000 + -0.6032 -0.2421 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5680 0.3452 1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7286 0.6062 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0982 1.9329 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8115 -0.6306 0.4193 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4813 -1.2532 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4826 0.0702 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7350 -0.4316 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5816 0.6609 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2347 -1.7282 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9427 0.4547 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5959 -1.9343 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4499 -0.8429 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0371 2.9927 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4724 -1.3931 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6368 -2.0055 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0727 -1.7342 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6673 -0.6164 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8852 0.9129 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6131 -2.6056 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6644 1.2535 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4262 0.7342 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9927 -2.9444 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5099 -1.0048 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2796 -0.1378 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7887 2.9993 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4875 2.9747 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4806 3.9324 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 +M END +> +3516 + +> +0.6 + +> +14 +226 +211 +204 +170 +41 +202 +206 +108 +72 +184 +58 +217 +122 +150 +200 +205 +123 +213 +8 +181 +227 +194 +109 +15 +101 +153 +93 +158 +214 +2 +183 +154 +121 +196 +124 +197 +145 +182 +180 +132 +178 +91 +228 +3 +179 +54 +71 +176 +220 +212 +173 +171 +69 +186 +83 +137 +223 +117 +21 +30 +92 +116 +99 +224 +147 +210 +90 +60 +190 +165 +172 +187 +45 +1 +222 +135 +87 +155 +218 +169 +126 +120 +55 +128 +67 +189 +113 +17 +148 +221 +62 +89 +174 +34 +39 +215 +219 +133 +102 +191 +100 +125 +52 +43 +131 +139 +105 +42 +4 +104 +143 +185 +61 +115 +29 +166 +112 +24 +188 +192 +140 +9 +193 +96 +201 +156 +20 +78 +28 +216 +163 +47 +159 +177 +119 +81 +208 +107 +203 +144 +11 +138 +142 +86 +149 +164 +12 +68 +56 +94 +51 +168 +199 +64 +49 +53 +76 +106 +111 +157 +162 +37 +19 +65 +175 +6 +114 +18 +80 +59 +134 +88 +130 +16 +66 +195 +151 +167 +74 +97 +225 +127 +57 +152 +32 +118 +141 +103 +10 +46 +5 +22 +48 +146 +25 +27 +73 +161 +79 +33 +77 +85 +35 +75 +136 +50 +198 +44 +209 +84 +63 +207 +70 +23 +36 +160 +98 +110 +82 +31 +129 +95 +7 +26 +40 +13 +38 + +> +20 +1 -0.36 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.28 +2 -0.68 +20 0.15 +21 0.15 +22 0.4 +23 0.15 +24 0.15 +25 0.4 +3 -0.68 +4 -0.36 +5 0.28 +6 0.28 +7 0.28 +8 0.08 +9 0.08 + +> +5 + +> +7 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +6 8 9 10 11 12 13 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000DBC0000000E + +> +50.2763 + +> +35.538 + +> +10130415 120 18260544481370493066 +10219947 1 18412826863350457646 +10608611 8 18334573594319897005 +10980938 120 18410575115091911886 +11471102 20 18410007732595123662 +12162725 195 18202005413034681547 +124424 183 18040995111716426667 +12654215 9 18334855004872111318 +13134695 92 18337102380816740782 +13922767 16 18408599262267978446 +14123255 52 17906451378788368556 +14144814 61 18341898471795937507 +14251717 144 18411978048626152143 +14648413 74 18262800803673737370 +14993402 34 18272655632036419830 +15442244 35 18268994180710861817 +15501101 241 18187082866818327390 +16945 1 18410859871402628606 +18186145 218 18271537492871457402 +200 152 18060128839397232471 +20201158 50 18335138665734266723 +20279233 1 17967536752886991451 +20606313 2 18410571764769650606 +20645477 70 18337668611994028447 +20871998 22 18126287446162479798 +21130352 189 18335700520444491453 +21524375 3 17694789914378817540 +21639500 275 18339912822626245373 +22096605 113 18339355392006427581 +22892500 29 18335695044403257485 +23402655 69 18342732984331635349 +23557571 272 13902196971669637275 +2748010 2 17977111476440630046 +305870 269 18122341547779785024 +3060560 45 18131635569303653646 +3248919 1 17632589257368665703 +7364860 26 18340769338063466564 +74978 22 18411703218137895655 +81228 2 17832151519863580328 +84936 182 17986105442516731672 + +> +264.64 +6.79 +2.32 +0.79 +7 +1.52 +-0.13 +0.3 +0.01 +-2.41 +0.04 +0.47 +0.02 +0.03 + +> +536.885 + +> +154.7 + +> +2 +5 +10 + +$$$$ +3503 + -OEChem-09031415243D + + 68 71 0 0 0 0 0 0 0999 V2000 + 0.9035 -1.5663 1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9035 1.5663 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0581 0.0530 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0581 -0.0531 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9342 -1.7876 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9342 1.7876 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1100 -3.4313 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1099 3.4312 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7205 0.0940 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7206 -0.0941 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5046 0.4635 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5046 -0.4636 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9203 -0.4888 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9203 0.4888 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8983 0.6362 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8984 -0.6362 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2951 1.0306 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2951 -1.0306 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5648 1.6313 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5647 -1.6312 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5266 -0.6614 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5267 0.6614 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6779 1.2152 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6780 -1.2151 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7470 -1.2404 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7470 1.2404 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7044 -0.1192 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7045 0.1192 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1298 -1.0558 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1298 1.0557 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4652 1.8600 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4652 -1.8599 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5267 0.9600 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2972 2.7299 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5267 -0.9599 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2972 -2.7300 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2443 -2.2490 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2442 2.2489 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8685 2.1764 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8685 -2.1763 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0504 1.9604 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0504 -1.9604 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4275 0.5509 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8640 1.6905 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0262 0.1481 -2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6306 3.1919 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6295 3.5205 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1882 2.3775 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8639 -1.6904 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4276 -0.5510 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0263 -0.1480 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6307 -3.1919 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1883 -2.3775 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6295 -3.5206 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2425 2.4792 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0783 2.5450 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0822 1.2310 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2423 -2.4794 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0784 -2.5448 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0825 -1.2309 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0591 -1.5760 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0591 1.5761 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9939 -1.8797 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9967 1.8801 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4464 -0.5554 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4889 0.7625 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4247 -2.4184 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7520 1.2945 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 1 61 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 62 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 65 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 66 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 67 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 68 1 0 0 0 0 + 7 37 2 0 0 0 0 + 8 38 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 21 2 0 0 0 0 + 10 18 1 0 0 0 0 + 10 22 2 0 0 0 0 + 11 13 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 27 2 0 0 0 0 + 16 20 1 0 0 0 0 + 16 28 2 0 0 0 0 + 17 23 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 24 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 33 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 29 2 0 0 0 0 + 25 37 1 0 0 0 0 + 26 30 2 0 0 0 0 + 26 38 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 31 55 1 0 0 0 0 + 31 56 1 0 0 0 0 + 31 57 1 0 0 0 0 + 32 58 1 0 0 0 0 + 32 59 1 0 0 0 0 + 32 60 1 0 0 0 0 + 33 43 1 0 0 0 0 + 33 44 1 0 0 0 0 + 33 45 1 0 0 0 0 + 34 46 1 0 0 0 0 + 34 47 1 0 0 0 0 + 34 48 1 0 0 0 0 + 35 49 1 0 0 0 0 + 35 50 1 0 0 0 0 + 35 51 1 0 0 0 0 + 36 52 1 0 0 0 0 + 36 53 1 0 0 0 0 + 36 54 1 0 0 0 0 + 37 63 1 0 0 0 0 + 38 64 1 0 0 0 0 +M END +> +3503 + +> +0.8 + +> +1 +2 + +> +38 +1 -0.53 +15 -0.14 +16 -0.14 +17 -0.14 +18 -0.14 +19 0.14 +2 -0.53 +20 0.14 +21 0.08 +22 0.08 +23 -0.15 +24 -0.15 +25 0.09 +26 0.09 +27 0.08 +28 0.08 +29 0.08 +3 -0.53 +30 0.08 +31 0.14 +32 0.14 +37 0.42 +38 0.42 +4 -0.53 +41 0.15 +42 0.15 +5 -0.53 +6 -0.53 +61 0.45 +62 0.45 +63 0.06 +64 0.06 +65 0.45 +66 0.45 +67 0.45 +68 0.45 +7 -0.57 +8 -0.57 + +> +5 + +> +14 +1 1 donor +1 2 donor +1 3 donor +1 4 donor +1 5 donor +1 6 donor +1 7 acceptor +1 8 acceptor +3 19 33 34 hydrophobe +3 20 35 36 hydrophobe +6 10 12 14 18 22 24 rings +6 11 13 15 25 27 29 rings +6 12 14 16 26 28 30 rings +6 9 11 13 17 21 23 rings + +> +38 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +996 + +> +00000DAF00000001 + +> +171.4743 + +> +71.113 + +> +10010297 198 18118409440743079162 +10670039 82 17846504724608951069 +10673678 19 14924812123828001454 +10674148 151 18342471331552175220 +11007060 377 17894908577023502851 +11059845 2 17266652864002986122 +11135609 187 17823130306246707836 +12106331 60 18130792291467224127 +12166972 35 18335416932871781989 +12236239 1 18410574006626287964 +12403259 415 15769776857537819063 +12422481 6 18122626046049124452 +12596602 18 18410856589704560667 +12788726 201 18273215326425775115 +13782708 43 15769775766558175807 +13911987 19 17313678152105787548 +14068700 675 18200867478751288629 +14294032 229 17916881106214881401 +14840074 17 18187368744268301044 +14856354 85 17988644164111460935 +15183329 4 18410574006626301429 +15328684 2 18341047423999738801 +15328829 1 18410575119022824373 +15419008 47 15913331294620238960 +15685185 35 17901396902920127276 +1577012 14 18411986861930542677 +16067689 68 18053084152529602666 +17980427 23 18412272744103121917 +18608769 82 16988845007710727103 +18681886 176 17775007937673503604 +19319366 153 18334007303283366074 +19377110 9 18410855434358358530 +20511986 3 18410567396835669156 +21033648 29 15841259385593605834 +21133410 230 14665840356927747883 +21623969 137 17022906748478678026 +21792961 116 16081364113024770554 +2303208 19 15698002941720952077 +23081809 10 18410573989446418432 +23522609 53 18338537281866957017 +23559900 14 17313384586559001373 +23569914 152 15943673254793682655 +23569943 247 18045494211057731754 +249057 25 18410289182097397480 +3178227 256 17458344127367820314 +34797466 226 16988285395453439372 +3633792 109 18041547080156007615 +4015057 19 17313390071448658981 +44880568 143 15502367929419909479 +49967989 163 18199478842594121447 +5265222 85 17131555071661006892 +57527295 17 16153966003914955503 +58083652 198 17894903036368121540 +86090 222 16371869330656496002 +9849439 229 17197994985999922273 +9962374 69 17894900829483107490 + +> +735.07 +18.61 +2.75 +2.39 +0 +0 +0.15 +0 +0.94 +0 +-1.22 +0 +0 +-6 + +> +1646.486 + +> +392.2 + +> +2 +5 +10 + +$$$$ +3494 + -OEChem-09031415243D + + 51 53 0 1 0 0 0 0 0999 V2000 + -0.7238 -0.5647 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0389 -0.2703 1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4806 -1.1301 1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3255 -0.1773 0.0419 N 0 3 0 0 0 0 0 0 0 0 0 0 + -2.8965 -0.1642 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0707 -0.9960 -0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2093 -0.8413 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1468 -1.1546 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7369 -0.7498 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4089 -0.1901 0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6425 -0.8690 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1215 -2.5950 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2338 -2.1635 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2487 -3.2729 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2629 -0.9753 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8519 1.2443 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0265 -0.6855 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4346 1.2754 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4733 2.2440 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4180 1.5888 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4964 3.5863 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4412 2.9310 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4803 3.9297 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9265 -0.5761 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5502 0.8749 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1181 -2.0638 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8579 -0.3240 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5243 -1.8864 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7196 -1.1612 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4339 -1.4821 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4787 0.2417 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0867 -0.6642 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8756 -0.0213 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1628 -3.0906 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3409 -2.6818 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2313 -2.3510 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3329 -2.1065 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8586 -3.7426 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7258 -4.0583 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8530 -1.9823 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3306 -0.4710 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2439 -1.0158 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1897 1.7980 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8642 1.1997 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8626 1.7025 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7552 -1.0839 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4675 2.0102 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3690 0.8409 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5220 4.3644 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4240 3.1990 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4961 4.9749 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 46 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 48 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 49 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 51 1 0 0 0 0 +M CHG 1 4 1 +M END +> +3494 + +> +0.8 + +> +1 +90 +161 +173 +208 +37 +209 +186 +181 +74 +31 +194 +32 +113 +81 +195 +93 +184 +177 +73 +206 +22 +125 +196 +63 +77 +145 +212 +136 +193 +39 +178 +188 +197 +169 +110 +217 +98 +72 +201 +91 +103 +219 +166 +76 +215 +138 +24 +94 +102 +41 +108 +128 +180 +130 +16 +144 +183 +70 +71 +40 +42 +187 +14 +66 +151 +131 +62 +185 +35 +198 +56 +79 +112 +214 +134 +121 +46 +190 +172 +160 +162 +29 +105 +65 +64 +119 +140 +57 +44 +152 +175 +68 +114 +52 +100 +192 +27 +9 +95 +26 +99 +2 +207 +167 +124 +58 +87 +168 +45 +148 +6 +139 +104 +182 +15 +33 +25 +147 +61 +28 +211 +203 +88 +48 +85 +174 +59 +200 +143 +50 +164 +117 +106 +60 +165 +213 +129 +133 +146 +34 +83 +218 +127 +199 +101 +84 +216 +153 +189 +111 +170 +19 +202 +82 +10 +132 +171 +154 +123 +96 +92 +159 +149 +120 +156 +80 +135 +191 +69 +142 +176 +67 +51 +36 +141 +86 +53 +107 +205 +97 +54 +13 +109 +49 +158 +75 +126 +122 +11 +116 +118 +17 +21 +157 +3 +137 +204 +30 +20 +18 +5 +38 +7 +115 +150 +12 +47 +78 +4 +179 +55 +23 +155 +8 +43 +210 +163 +89 + +> +23 +1 -0.43 +10 0.48 +15 0.5 +16 0.5 +17 0.66 +18 -0.14 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 -0.57 +4 -1.01 +46 0.4 +47 0.15 +48 0.15 +49 0.15 +5 0.5 +50 0.15 +51 0.15 +6 0.28 +7 0.5 + +> +7 + +> +7 +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +5 4 5 6 7 9 rings +5 8 11 12 13 14 rings +6 18 19 20 21 22 23 rings + +> +23 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000DA600000001 + +> +68.2342 + +> +35.53 + +> +10165383 225 17181420234304021720 +10366900 7 17240766164597864723 +10763959 59 18265891368505785581 +10906281 52 18334301993879552216 +11045515 52 18265337218185544470 +12035758 1 18189600813313854552 +12156800 1 17478644241882595525 +12166972 35 18059565855337306209 +12553582 1 18341041905057005038 +12617007 42 18410862023059814454 +12788726 201 17975415711757483338 +13004483 165 18197211439295858094 +13009979 54 17845670152565599643 +13134695 92 18412824668495263764 +13149001 5 18114194067733679074 +13533116 47 18339361976650559767 +13590594 115 18266188240159693041 +13681431 1 18409735071197207384 +13899415 180 18266441140676486310 +13911987 19 17972351549387688430 +13955234 65 18268155425411964963 +14251757 5 17903352606981063981 +14347329 18 16373522932147487917 +14713325 29 16015545383611123532 +15210252 30 17968385524571765340 +15238133 3 17389082466017534973 +15664445 248 18201455644636702718 +15806764 133 18113612362058457261 +1601671 61 18411412934573482020 +17357779 13 18266725901234340612 +17492 89 18341889749334960207 +17818456 19 17632020728479457193 +1813 80 18339638936888622354 +18186145 218 18040708191296054715 +18335252 114 18195798576098352005 +18785283 64 18190466145553588360 +19078846 21 17969488330291673033 +20600515 1 18187635878454783402 +21285901 2 17769941173033052774 +21365058 113 18336846198902417183 +21503847 285 18334293154662666545 +21524375 3 17467338359008992520 +21641784 216 18045805411475516182 +221357 26 18262235522027932141 +22149856 69 17983576588429721019 +2255824 54 18341610468511199982 +23419403 2 17537953179644267964 +23558518 356 17975965785182900794 +23559900 14 18408321095207733971 +23566358 27 18267590276630811031 +238 59 18193846065788136478 +25222932 49 14684068705064253127 +266924 78 18052849075408759354 +283562 15 18047477725591123906 +312423 11 17987796440588338463 +340366 18 18202844336175349255 +350125 39 17832717046839927970 +4409770 3 17473821727942703036 +46194498 28 18187088394499376655 +474 4 18118673551261860009 +5281201 14 18409168822772206375 +57262259 84 17979923705125263726 +5895379 119 17631470993945785561 +6049 1 17821717339357829303 +621550 5 17968387732095154903 +6287921 2 18190181380969636935 +633830 44 18260822722769501707 +6442390 28 17545900672389672907 +6443956 14 18412826876388177916 +6823239 73 16588595309058276749 +70251023 43 18410562986510697015 +7164475 11 17904204729041222614 +7364860 26 18340485676811284628 +7399639 24 17614858734580331323 +7495541 125 17968386713950976699 +81228 2 18046356232304194792 +84936 182 18056478593335947009 +9971528 1 18271516524820006434 +9981440 41 17764297736377605825 + +> +450.74 +8.47 +4.11 +1.49 +11.93 +3.52 +-0.07 +-4.71 +1.1 +-5.45 +0.62 +0.16 +0.17 +0.28 + +> +950.804 + +> +254.7 + +> +2 +5 +10 + +$$$$ +3488 + -OEChem-09031415243D + + 61 63 0 0 0 0 0 0 0999 V2000 + 3.1470 0.0558 -4.0837 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0776 1.3631 -0.3981 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4784 -0.9169 -1.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2743 1.3435 -1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1090 1.8834 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9730 0.8376 1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5342 -1.2547 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6516 -2.3243 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6209 -0.1965 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4795 2.5797 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9155 -3.4350 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4497 -4.7719 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4136 -3.2928 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0895 -5.0103 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0567 -3.5336 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5891 -4.8746 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8734 -1.1463 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6061 2.2808 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3015 3.7187 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9398 4.4938 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6285 2.3773 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4586 2.8861 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4671 3.1019 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2973 3.6104 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0617 3.6484 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3992 1.2418 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8958 0.2599 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4369 -0.9365 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7965 0.5865 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8978 -1.8454 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2576 -0.3223 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8080 -1.5383 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7312 -0.8695 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0694 -3.4107 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5388 -4.8198 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0276 -5.5860 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -4.0202 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0600 -2.2989 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4172 -6.0133 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6295 -4.3028 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4660 -2.7251 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0321 -3.5034 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0628 -5.6878 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3755 -4.9835 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9825 -2.3880 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9469 -0.4850 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3000 4.9599 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7081 5.3277 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7369 1.9020 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2174 2.8070 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2986 3.1800 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1782 4.0829 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7471 3.2489 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9397 4.2803 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9273 2.8498 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3423 1.5115 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3266 -2.7952 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1707 -2.2564 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8904 0.2111 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6328 -1.1387 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5906 -1.4029 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 31 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 17 2 0 0 0 0 + 6 26 2 0 0 0 0 + 7 28 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 45 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 46 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 55 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 56 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 57 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 58 1 0 0 0 0 + 33 59 1 0 0 0 0 + 33 60 1 0 0 0 0 + 33 61 1 0 0 0 0 +M END +> +3488 + +> +1.2 + +> +1 +20 +262 +30 +173 +259 +111 +165 +106 +132 +100 +134 +144 +160 +243 +80 +177 +244 +226 +163 +228 +246 +77 +158 +145 +97 +251 +25 +47 +195 +213 +86 +62 +15 +50 +254 +99 +52 +250 +185 +184 +209 +182 +152 +109 +211 +56 +113 +234 +205 +214 +258 +5 +180 +74 +153 +221 +203 +240 +55 +224 +197 +157 +206 +151 +255 +146 +191 +37 +83 +38 +117 +223 +198 +179 +32 +170 +28 +22 +35 +21 +190 +196 +161 +245 +155 +140 +148 +156 +96 +229 +14 +33 +137 +115 +238 +107 +82 +183 +122 +81 +167 +218 +116 +178 +51 +252 +19 +200 +90 +242 +93 +119 +110 +45 +46 +189 +88 +260 +18 +23 +131 +133 +263 +207 +147 +34 +193 +257 +11 +59 +17 +129 +87 +53 +208 +222 +164 +70 +91 +166 +174 +101 +118 +172 +256 +249 +187 +58 +192 +44 +89 +60 +94 +57 +142 +149 +175 +201 +169 +219 +104 +139 +85 +71 +210 +75 +48 +215 +123 +39 +61 +98 +42 +253 +159 +171 +150 +124 +241 +176 +73 +67 +186 +41 +181 +217 +108 +63 +247 +92 +235 +49 +188 +261 +65 +29 +162 +143 +68 +220 +40 +233 +112 +26 +64 +230 +31 +79 +36 +199 +128 +3 +12 +27 +194 +212 +120 +168 +138 +248 +225 +237 +69 +16 +43 +13 +95 +231 +141 +114 +6 +126 +127 +76 +125 +105 +202 +136 +130 +232 +239 +154 +2 +66 +204 +10 +236 +8 +84 +121 +135 +102 +78 +54 +9 +227 +72 +7 +103 +216 +4 +24 + +> +38 +1 -0.18 +10 -0.73 +11 0.3 +17 0.87 +18 -0.01 +19 -0.14 +2 1.45 +20 0.14 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.3 +26 0.54 +27 0.09 +28 0.08 +29 -0.15 +3 -0.57 +30 -0.15 +31 0.18 +32 -0.15 +33 0.28 +4 -0.65 +45 0.37 +46 0.42 +49 0.15 +5 -0.65 +50 0.15 +51 0.15 +52 0.15 +55 0.37 +56 0.15 +57 0.15 +58 0.15 +6 -0.57 +7 -0.36 +8 -0.73 +9 -0.79 + +> +12.2 + +> +11 +1 10 donor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 donor +6 11 12 13 14 15 16 rings +6 18 19 21 22 23 24 rings +6 27 28 29 30 31 32 rings + +> +33 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00000DA000000001 + +> +56.3205 + +> +55.895 + +> +12788726 201 18044110165777016703 +13122387 1 16899329045808184755 +14251757 5 18267605566745780214 +144659 178 18337381652944947890 +14725015 67 18268130003706423745 +161222 619 15954722762109966626 +17627616 140 17401213270163469447 +20764821 26 18411136917930278026 +3493558 16 16163573832565797444 +394071 54 17113554064765654131 +42626532 9 18198931204726260390 +4394409 98 17972574625139849341 +445580 102 17618775203693755629 +474144 1 16535978918328661662 +5081480 168 17337076953087280926 +5309563 4 17113812454402949963 +6287921 2 16757783992032915982 + +> +640.55 +8.32 +7.8 +2.58 +0.5 +4.38 +1.78 +0.71 +1.73 +-6.02 +-4.34 +3.33 +0.41 +1.08 + +> +1324.831 + +> +365.7 + +> +2 +5 +10 + +$$$$ +3478 + -OEChem-09031415243D + + 58 60 0 0 0 0 0 0 0999 V2000 + -4.0331 0.0044 -0.7568 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6382 -1.6511 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0561 -0.1147 -2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2662 0.1754 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5758 1.5851 2.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5384 -2.9908 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1521 -1.3025 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6394 3.3603 0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2639 1.8965 -0.8895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0543 -0.7117 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4238 -3.8089 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5431 -5.2326 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9110 -3.1687 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2827 -5.2980 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1691 -3.2375 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0558 -4.6652 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0573 -1.9701 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9880 1.3656 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3398 3.5155 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1684 2.0337 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9835 1.7724 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4576 4.6639 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3443 3.1085 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1594 2.8473 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8052 4.2522 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9606 2.0805 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8547 1.2933 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2431 0.0123 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4632 -0.1086 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0751 1.1725 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3607 -0.8789 -2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4610 -3.8665 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1840 -5.8763 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5372 -5.6427 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7245 -3.6906 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9474 -2.1227 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2932 -6.3445 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0893 -4.7930 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1699 -2.8499 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4561 -2.5932 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8709 -5.2713 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1787 -4.6682 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9318 -3.1369 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4647 -1.6596 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1716 5.1998 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0198 5.3910 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9391 1.7291 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8232 1.2644 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4921 3.6184 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3809 3.1534 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5357 3.7960 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4054 5.1429 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0332 3.7002 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9266 -0.4847 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3994 1.6643 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8942 -1.0055 -3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5676 -1.8744 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3159 -0.3588 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 17 2 0 0 0 0 + 5 26 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 43 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 44 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 53 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 30 1 0 0 0 0 + 10 28 2 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 54 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 31 1 0 0 0 0 + 30 55 1 0 0 0 0 + 31 56 1 0 0 0 0 + 31 57 1 0 0 0 0 + 31 58 1 0 0 0 0 +M END +> +3478 + +> +1.2 + +> +1 +140 +128 +55 +109 +23 +64 +50 +137 +65 +132 +56 +49 +19 +84 +103 +136 +101 +156 +159 +94 +125 +22 +29 +96 +152 +113 +144 +69 +123 +35 +116 +131 +108 +124 +146 +98 +71 +139 +75 +43 +52 +41 +4 +33 +72 +134 +88 +77 +90 +39 +115 +27 +151 +120 +28 +26 +48 +58 +93 +53 +155 +73 +110 +154 +138 +46 +62 +42 +60 +74 +99 +127 +21 +130 +37 +68 +135 +79 +25 +86 +57 +8 +63 +107 +143 +91 +100 +95 +18 +17 +121 +105 +147 +153 +14 +78 +66 +157 +80 +106 +89 +92 +9 +150 +30 +7 +54 +5 +16 +118 +76 +142 +10 +45 +149 +40 +111 +158 +24 +31 +3 +104 +81 +126 +141 +61 +15 +34 +83 +13 +70 +51 +97 +6 +145 +67 +148 +44 +85 +59 +87 +129 +2 +114 +117 +133 +20 +32 +112 +12 +82 +119 +11 +102 +38 +36 +47 +122 + +> +35 +1 1.45 +10 -0.62 +11 0.3 +17 0.87 +18 -0.01 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 0.14 +23 -0.15 +24 -0.15 +25 0.3 +26 0.54 +27 0.4 +28 0.16 +29 0.17 +3 -0.65 +30 0.16 +31 0.14 +4 -0.65 +43 0.37 +44 0.42 +47 0.15 +48 0.15 +49 0.15 +5 -0.57 +50 0.15 +53 0.37 +54 0.15 +55 0.15 +6 -0.73 +7 -0.79 +8 -0.73 +9 -0.62 + +> +11.2 + +> +12 +1 10 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +1 7 donor +1 8 donor +1 9 acceptor +6 11 12 13 14 15 16 rings +6 18 19 20 21 23 24 rings +6 9 10 27 28 29 30 rings + +> +31 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00000D9600000001 + +> +36.9822 + +> +60.966 + +> +10006869 2 17911242711829531277 +10838868 158 17904202878210635120 +12156800 1 11297329942151383089 +13122387 1 17692522317411342177 +14251757 5 18267042681464612830 +161222 619 16030701227877148946 +17627616 140 17977108954915162270 +18603816 31 15906618583882843158 +19319366 153 18336271128514414604 +20764821 26 18339071597335875242 +20775438 99 17695886097290745791 +394071 54 16318379627326907194 +42626532 9 17830464130740778810 +437795 70 17987817223649994334 +46939830 39 16091283025723903290 +474144 1 17688315581850316278 +57828716 94 16955372365549359190 +9982175 49 17756716230986264754 + +> +593.43 +8.54 +7.97 +1.97 +4.07 +3.97 +-0.11 +-3.87 +4.18 +1.57 +-4.11 +0.77 +0.74 +-3.22 + +> +1229.604 + +> +337.6 + +> +2 +5 +10 + +$$$$ +3476 + -OEChem-09031415243D + + 68 70 0 0 0 0 0 0 0999 V2000 + -2.5584 -3.3766 -1.0960 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3351 -0.4212 -2.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3046 -4.5060 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4112 -3.2353 -2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4667 1.2676 0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2883 -0.7281 0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6716 0.3636 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2202 -1.9266 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7823 0.9404 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0913 -0.8904 1.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8847 3.4161 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6227 1.7618 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0899 2.6792 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5773 2.6840 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9324 2.4667 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4144 2.4584 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0467 3.5791 3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0168 -0.6212 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7779 1.6904 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0045 2.8600 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7187 2.8293 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9582 -3.3694 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5329 1.5976 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5967 3.7622 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9818 -3.3544 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5990 -3.3603 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1436 -0.2702 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2409 -2.1362 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7008 3.8888 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7349 -3.9727 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0970 -2.7614 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5437 -3.9682 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3756 -2.7569 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8374 3.4098 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8388 4.4197 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5047 1.8074 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0046 3.2557 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2254 1.7122 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5502 1.7165 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7223 3.2624 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9585 3.4452 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7896 1.8967 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2749 3.4334 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4986 1.8834 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9626 4.1315 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2030 4.1342 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0990 2.6073 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1705 0.0915 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8424 -2.0133 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5875 1.9797 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1784 1.0695 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9734 4.7884 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9035 3.7688 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1278 -4.2690 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7255 -3.3972 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2518 -2.1914 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5326 -2.1086 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5071 4.3532 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0239 4.6823 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1343 3.4297 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5439 -4.4458 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0529 -2.2812 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1721 -0.4615 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7048 -4.4382 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1887 -2.2802 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4093 2.4033 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0162 4.1165 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4916 3.4511 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 18 2 0 0 0 0 + 5 23 2 0 0 0 0 + 6 27 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 48 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 49 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 63 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 24 1 0 0 0 0 + 22 30 2 0 0 0 0 + 22 31 1 0 0 0 0 + 24 34 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 26 32 2 0 0 0 0 + 26 33 1 0 0 0 0 + 28 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 29 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 61 1 0 0 0 0 + 31 33 2 0 0 0 0 + 31 62 1 0 0 0 0 + 32 64 1 0 0 0 0 + 33 65 1 0 0 0 0 + 34 66 1 0 0 0 0 + 34 67 1 0 0 0 0 + 34 68 1 0 0 0 0 +M END +> +3476 + +> +1.4 + +> +1 +40 +173 +172 +41 +80 +97 +74 +45 +57 +89 +91 +18 +170 +22 +149 +100 +139 +124 +160 +163 +14 +44 +130 +96 +154 +150 +157 +111 +102 +94 +36 +167 +161 +54 +64 +123 +148 +49 +104 +51 +78 +60 +42 +24 +27 +79 +90 +114 +131 +84 +117 +158 +43 +122 +35 +132 +2 +125 +68 +48 +93 +165 +65 +113 +121 +133 +106 +76 +151 +71 +128 +127 +155 +69 +37 +168 +55 +109 +153 +53 +72 +16 +164 +28 +4 +126 +142 +146 +144 +15 +141 +145 +105 +56 +46 +58 +107 +171 +5 +110 +135 +61 +166 +108 +39 +119 +147 +29 +87 +129 +85 +23 +70 +32 +116 +81 +99 +162 +103 +118 +10 +92 +62 +169 +59 +83 +66 +21 +8 +47 +52 +140 +50 +143 +98 +26 +156 +137 +77 +38 +159 +20 +86 +6 +67 +95 +7 +19 +75 +63 +112 +17 +120 +136 +11 +9 +138 +3 +88 +115 +30 +82 +34 +25 +33 +134 +152 +73 +101 +12 +31 +13 + +> +34 +1 1.45 +10 -0.73 +12 0.3 +18 0.87 +19 0.44 +2 -0.57 +20 -0.28 +21 -0.12 +22 -0.01 +23 0.62 +24 0.14 +25 0.14 +26 -0.14 +27 0.69 +28 0.3 +29 0.14 +3 -0.65 +30 -0.15 +31 -0.15 +32 -0.15 +33 -0.15 +4 -0.65 +48 0.37 +49 0.42 +5 -0.57 +6 -0.57 +61 0.15 +62 0.15 +63 0.37 +64 0.15 +65 0.15 +7 -0.73 +8 -0.79 +9 -0.42 + +> +12.6 + +> +12 +1 10 donor +1 2 acceptor +1 3 acceptor +1 34 hydrophobe +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +1 8 donor +5 9 19 20 21 23 rings +6 11 12 13 14 15 16 rings +6 22 26 30 31 32 33 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00000D9400000001 + +> +27.613 + +> +60.96 + +> +10049733 135 16532077971686572177 +10305334 12 18411985775367166492 +10653451 467 14954364319790891337 +10815517 723 18052238623866468178 +11059048 146 18337114565639108748 +11513181 2 17702653342067540071 +12788726 201 18124596650164591999 +12978246 48 18412257303468475555 +13398642 44 18268724809442946369 +15297060 5 17845929637531898586 +15351339 4 17830155162913683954 +16112460 7 18336261327842416592 +161222 619 18120400691024249841 +20737093 172 15388163065250592741 +20739085 24 17836085572114419618 +20764821 26 17471268679312611788 +21796203 349 17900277316424474568 +245318 6 18127976300185576049 +3534868 343 18054192622953210535 +437795 96 16967161216508173289 +50150288 127 18057059088594437801 +5895379 119 18268136729930930834 +9980921 221 17684392907369525572 + +> +654.28 +10.63 +8.24 +2.3 +1.89 +3.59 +0.67 +-10.19 +2.97 +0.09 +-1.16 +1.31 +-0.78 +-6.81 + +> +1345.026 + +> +376.4 + +> +2 +5 +10 + +$$$$ +3475 + -OEChem-09031415243D + + 43 45 0 1 0 0 0 0 0999 V2000 + 1.8740 1.9617 0.5673 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0647 1.2081 -1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0236 2.8327 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1859 2.4425 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5737 0.1108 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7023 0.4515 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3043 1.2852 0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0780 -1.4880 -0.3270 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.7196 -0.0941 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7046 -1.8639 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6957 0.2900 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8966 -1.3259 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8709 0.7898 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6556 -1.0438 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4726 0.9928 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8631 0.5218 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1679 0.1439 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3147 -0.2019 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4116 -1.7336 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9481 -0.9926 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0949 -1.3383 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2463 -2.9486 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7950 -2.2157 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7561 -0.1283 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6652 -1.6157 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8273 -2.9372 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5814 0.8713 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8217 0.8950 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0390 -1.9566 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2065 -1.6221 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3429 0.8453 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7785 1.8209 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6512 -1.5028 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3081 -0.9456 2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9716 0.2965 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1289 1.1118 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8140 0.7054 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0729 0.0844 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1890 -1.2899 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4504 -1.9077 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0883 -3.6898 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9897 -3.4330 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3065 -2.6775 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 15 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 +M END +> +3475 + +> +0.8 + +> +1 +72 +61 +63 +83 +73 +18 +26 +54 +4 +89 +57 +14 +75 +32 +76 +74 +77 +49 +84 +28 +42 +68 +50 +53 +62 +41 +59 +64 +69 +40 +48 +27 +20 +45 +55 +82 +36 +5 +79 +81 +44 +70 +65 +24 +51 +31 +10 +22 +80 +88 +39 +13 +15 +21 +2 +85 +67 +47 +25 +71 +29 +66 +43 +17 +33 +16 +12 +19 +34 +3 +56 +58 +35 +23 +6 +60 +52 +7 +30 +9 +11 +78 +46 +87 +86 +8 +38 +37 + +> +23 +1 1.45 +12 0.27 +13 0.27 +15 0.87 +16 -0.01 +17 -0.15 +18 -0.15 +19 -0.14 +2 -0.57 +20 -0.15 +21 -0.15 +22 0.14 +3 -0.65 +35 0.37 +36 0.42 +37 0.15 +38 0.15 +39 0.15 +4 -0.65 +40 0.15 +5 -0.55 +6 -0.42 +7 -0.79 + +> +6.2 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 6 donor +1 7 donor +5 5 8 9 12 13 rings +5 8 9 10 11 14 rings +6 16 17 18 19 20 21 rings + +> +22 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000D9300000001 + +> +33.4719 + +> +41.019 + +> +10369192 42 17680710638242908580 +10498660 4 8214134183849015070 +10692045 39 18341624677201752355 +10730089 43 13183017423942567738 +10928967 22 17967530190198420155 +11128504 68 14345798240235162539 +11370993 144 18412265051858730097 +11405975 8 18412825802709806945 +11543360 7 12179836217468165633 +11552529 35 17557143114707716039 +11595378 159 15913056446899359049 +11796584 16 17968652714355386678 +12107183 9 17987808397518457593 +12633257 1 17846781810155413647 +12644460 14 17917145117442791136 +12670546 177 14707211010883275227 +13103583 49 17418094299870799854 +13533116 47 18198621228225188747 +13583140 156 17701249472362193297 +13914758 101 18202560654281513677 +13955234 65 18267027343899684056 +14123255 352 10375861966258320262 +14251732 14 15647349553811132587 +14251751 18 17676478433118537314 +14251757 5 17313658227599994869 +14251758 9 17774728558740910689 +14251764 30 18261119547163328114 +14251764 38 10015044018363270211 +14252887 29 18342164584207387016 +14420673 8 18265057942332803111 +14528608 73 11602824605248801579 +14950920 106 18057344940454352707 +15463212 79 11383826048720307797 +15537594 2 18342179972969954182 +16991981 162 14274277148180587063 +17349148 13 16774079600702055397 +1768 210 12253342997754531206 +1813 80 18260548917945304508 +19078846 21 17060066985601534505 +193927 3 18334861580446156642 +20645477 70 18339062891384503197 +20693207 138 17603579751018150213 +20715895 44 13038363415050583371 +20775530 9 18047184147175299618 +20832881 197 18341052921552452858 +21403212 168 18199194984637768865 +21521721 280 18198908209730151576 +2215653 11 18187074058257219167 +22950370 63 17676497141853439045 +235170 7 14129053703585643459 +23559900 14 18260259763466802741 +2838139 119 8070022268749443038 +312425 83 13190884360450726034 +314194 84 18343858910135129086 +341906 21 13614524081919414179 +3421961 26 18343576352842418936 +5104073 3 17846502586406236827 +5486654 36 18338242544057019280 +7097593 13 17915171536756732101 +9841814 1 17988926678364553440 + +> +424.05 +12.55 +2.63 +1.72 +2.59 +0.23 +-0.33 +-8.28 +-1.71 +-2.93 +-0.28 +0.7 +0.09 +1.14 + +> +883.102 + +> +242.8 + +> +2 +5 +10 + +$$$$ +3474 + -OEChem-09031415243D + + 43 45 0 1 0 0 0 0 0999 V2000 + 5.9539 3.5710 0.9840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3745 0.1475 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1705 0.4147 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3399 2.8792 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4672 0.5821 -1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6880 -0.5976 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6966 -0.8450 -1.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0450 -0.6561 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9542 0.3583 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2564 -1.5934 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6213 -1.3895 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2885 0.2215 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3667 1.5169 0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9679 1.3583 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4626 -1.7563 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5629 1.4850 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1772 -2.8099 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1113 -0.1352 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5425 -2.3912 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1913 1.2295 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0310 2.7988 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7878 -1.8021 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4866 2.4780 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7440 -3.8118 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1038 -3.6024 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8024 2.3498 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3056 0.3420 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3426 1.4742 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3390 2.2069 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0185 1.3035 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7935 -2.5536 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5467 1.6177 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2260 -2.9953 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6072 -2.2667 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2256 1.1388 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1335 2.8038 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4625 3.6797 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1702 -2.6342 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1668 3.3414 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4033 -4.7529 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8205 -4.3835 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2006 0.4233 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7364 3.7055 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 42 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 43 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 2 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 22 2 0 0 0 0 + 15 31 1 0 0 0 0 + 16 23 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 33 1 0 0 0 0 + 19 25 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 26 2 0 0 0 0 + 20 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 26 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 40 1 0 0 0 0 + 25 41 1 0 0 0 0 +M END +> +3474 + +> +1 + +> +1 +87 +117 +472 +596 +359 +532 +477 +579 +551 +222 +193 +662 +438 +506 +421 +19 +147 +514 +688 +588 +344 +441 +246 +583 +501 +420 +328 +8 +254 +358 +288 +482 +539 +194 +43 +658 +143 +569 +589 +437 +339 +650 +527 +369 +100 +513 +92 +450 +317 +590 +412 +28 +331 +271 +136 +526 +631 +486 +592 +632 +154 +36 +575 +593 +398 +281 +466 +298 +72 +177 +24 +556 +660 +235 +368 +516 +55 +113 +227 +27 +370 +479 +546 +618 +508 +458 +322 +423 +261 +239 +641 +66 +457 +46 +21 +2 +231 +162 +63 +657 +126 +661 +39 +25 +547 +523 +653 +134 +232 +178 +550 +38 +23 +122 +65 +291 +48 +212 +34 +20 +607 +3 +367 +311 +213 +163 +5 +248 +51 +31 +96 +142 +577 +6 +9 +196 +22 +330 +159 +507 +17 +29 +61 +70 +624 +174 +272 +167 +16 +35 +535 +187 +287 +211 +118 +168 +384 +690 +69 +440 +463 + +> +37 +1 -0.18 +10 0.1 +11 0.09 +12 0.31 +13 0.28 +14 0.28 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.63 +19 -0.15 +2 -0.43 +20 -0.15 +21 0.28 +22 0.16 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.18 +27 0.4 +3 -0.68 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +38 0.15 +39 0.15 +4 -0.68 +40 0.15 +41 0.15 +42 0.4 +43 0.4 +5 -0.57 +6 -0.6 +7 -0.62 +8 0.1 + +> +7 + +> +11 +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 6 cation +1 6 donor +1 7 acceptor +6 10 11 17 19 24 25 rings +6 7 8 9 12 15 22 rings +6 9 12 16 20 23 26 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00000D9200000001 + +> +92.9075 + +> +55.862 + +> +10165383 225 18042416737422898334 +10319926 262 18263070180666637458 +10493431 412 18334012800719652629 +10675989 125 18269274573646250440 +12107183 9 18188752995480430168 +12403259 118 17975967980580738080 +12403259 415 18269003144982919694 +12925494 130 18195240246490868089 +13383665 225 17972619928296255604 +13540713 4 18268726046504459462 +13726171 33 18118411880686157416 +13944108 23 17761777260938112365 +13955234 65 17972598780468672731 +13965767 371 17822279159318379710 +14565420 104 18260827051922437273 +14747281 78 18057909998735484756 +14790565 3 18265896865646958921 +17980427 26 18266720446673828422 +20642791 13 18191865836852042775 +20715895 44 18411979152854779520 +21033648 29 18334018297977455545 +21049683 118 18187914084708369419 +23557571 272 18191311678849384062 +23559900 14 18341616993395035318 +23569914 152 17484825735446572300 +23845131 108 18187366485601430115 +2747138 104 18043266806826553603 +283562 15 18118112800633063539 +2838139 119 18341326717438855117 +495365 180 17989479732628896242 +5104073 3 18114735032092059610 +53794403 172 18262244433637555661 +57527585 21 17835793471394043540 +633830 44 18341602686431198167 +7808743 9 18263074560462803201 +9658208 31 18261686912538217407 + +> +503.5 +14.93 +4.71 +1.12 +11.61 +0.76 +-0.08 +-19.84 +-0.53 +2.23 +1.79 +-0.86 +0.42 +3.25 + +> +1082.135 + +> +276.2 + +> +2 +5 +10 + +$$$$ +3463 + -OEChem-09031415243D + + 40 40 0 0 0 0 0 0 0999 V2000 + -0.6630 0.1444 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4432 -1.5237 0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8714 0.2145 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3546 0.1813 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8245 0.3825 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4026 1.3361 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0383 1.5104 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6357 -0.8246 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1156 1.4312 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9756 -0.3489 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9311 -0.0907 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3200 -1.3737 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8223 0.9733 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1169 0.7515 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6146 -1.5953 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5129 -0.5328 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3713 -2.5226 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0780 1.8872 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4157 0.7507 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3612 -0.5975 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7980 0.9712 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8075 2.3388 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5850 1.9483 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9738 2.2486 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1050 1.3608 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7097 -1.0221 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1468 -1.7868 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2712 -0.4515 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4856 1.8562 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3771 2.1030 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8602 -1.8357 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5567 1.9789 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9386 -2.5897 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5191 -0.7194 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8624 -3.4771 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5526 -2.3970 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9564 -2.5947 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5500 2.0691 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5691 2.8018 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8634 1.6810 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 +M END +> +3463 + +> +0.8 + +> +3 +60 +54 +41 +53 +50 +73 +39 +34 +11 +40 +69 +8 +64 +9 +71 +33 +15 +62 +10 +57 +72 +66 +38 +16 +74 +75 +58 +48 +7 +44 +46 +55 +13 +65 +19 +2 +49 +23 +36 +70 +1 +25 +28 +20 +31 +18 +27 +21 +45 +26 +30 +17 +61 +14 +24 +47 +12 +42 +4 +37 +29 +51 +56 +43 +52 +22 +67 +32 +6 +68 +5 +59 +35 +63 + +> +18 +1 -0.36 +10 0.66 +11 0.08 +12 -0.14 +13 -0.15 +14 -0.14 +15 -0.15 +16 -0.15 +17 0.14 +18 0.14 +2 -0.65 +3 -0.57 +31 0.5 +32 0.15 +33 0.15 +34 0.15 +4 0.06 +9 0.28 + +> +6 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +3 2 3 10 anion +3 4 7 8 hydrophobe +6 11 12 13 14 15 16 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D8700000003 + +> +49.9779 + +> +30.507 + +> +10062212 137 18410566280434231675 +10366900 7 16487257681770787506 +11615757 297 12895075102483202010 +12553582 1 18200613465420701472 +12592029 89 18334864870623370403 +12670545 2 18335702715357460934 +12788726 201 18129952177998832096 +14251751 93 17532360981463216389 +14386348 63 17704354381197248726 +14787075 74 11311757489371890397 +15375358 24 17989205958116811374 +15880784 105 15195567909406325916 +17834072 14 17989486329091793576 +17870717 6 18059310802434788213 +20279233 1 17704075105417886426 +20511986 3 18261936527742399456 +20645477 70 18059296568770854428 +20871999 31 18338240465630392917 +21652331 79 9151169848585335658 +22485316 2 18411135848673559296 +23402539 116 18341603807280706917 +23402655 69 18113905983034070420 +23557571 272 18131068174380925000 +23559900 14 18130516249433939964 +2838139 119 17313929824510614485 +300161 21 18408885157146221684 +3004659 81 18408325462946439110 +4921388 177 16588593127114898035 +5283173 99 18343015567020382233 +543358 83 18334580135613442284 +559249 180 18335976484915130827 +573450 72 18335692849717258027 +58051976 100 18187650214696855759 +633830 44 16660645145979287609 +6442390 28 10665234743555183616 +67856867 119 18261670502011660680 +9709674 26 18201442535663454039 +9882013 296 11312059850426102977 + +> +352.82 +11.25 +2.06 +1.16 +1.15 +0.56 +0.24 +-1.5 +1.65 +-1.42 +0 +1.49 +0.08 +-0.23 + +> +715.238 + +> +207.7 + +> +2 +5 +10 + +$$$$ +3454 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + -2.0322 0.4769 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0346 1.5268 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7773 -1.6926 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4283 1.0628 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0754 0.8327 -0.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1590 -1.2650 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8434 2.1778 -0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4679 -1.0467 0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3784 -3.1366 0.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3872 0.1163 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2691 0.4257 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1106 0.0563 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1804 0.8807 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5701 2.1174 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1284 0.1975 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4266 -1.2950 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4546 0.3411 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3872 -1.7764 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8369 0.8339 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6666 1.1165 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1774 -0.5778 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1869 -0.0616 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6715 -0.4597 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9517 -1.3695 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9403 -2.0132 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0428 2.9622 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3648 -1.8813 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4591 2.1145 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7568 -2.6008 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5419 -3.6864 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2108 -3.6314 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 2 0 0 0 0 + 9 18 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 25 1 0 0 0 0 +M END +> +3454 + +> +0.6 + +> +1 +49 +37 +11 +33 +18 +27 +47 +41 +25 +23 +32 +46 +28 +39 +48 +13 +34 +17 +38 +22 +42 +21 +3 +4 +50 +5 +14 +51 +20 +26 +12 +7 +19 +15 +8 +24 +6 +16 +43 +2 +9 +10 +45 +31 +44 +30 +35 +40 +29 +36 + +> +24 +1 -0.56 +10 0.28 +11 0.54 +12 -0.07 +13 0.14 +14 0.04 +15 0.28 +16 0.28 +17 0.87 +18 0.55 +2 -0.68 +26 0.15 +27 0.4 +28 0.4 +29 0.4 +3 -0.68 +30 0.4 +31 0.4 +4 -0.57 +5 0.05 +6 -0.53 +7 -0.57 +8 -0.66 +9 -0.85 + +> +5 + +> +12 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 6 donor +1 8 donor +1 9 donor +3 5 7 14 cation +5 5 7 12 13 14 rings +6 6 8 12 13 17 18 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00000D7E00000001 + +> +48.0375 + +> +61.143 + +> +10980938 120 18408319990978807878 +11806522 49 18335695082957794646 +12107183 9 17838624353511753851 +12251169 10 18413113853207451773 +12553582 1 18260276230423779743 +13533116 47 18412825815895382627 +13862211 1 18334285466924446802 +14251717 144 18334851761845002070 +14252887 29 18186524271951233568 +14386348 63 16950285113618350699 +14790565 3 18190468358053362948 +14844126 61 16891154193925699346 +15375462 189 18335986389114619683 +15475509 84 17841434726607693400 +15501101 241 18259984877117519796 +19050596 39 18270970149762649809 +200 152 18270108128477944647 +20279233 1 17240760705409516611 +20281475 54 18335702710809117420 +20645477 70 17968366953032677623 +20871998 22 18261676948271658388 +21065198 48 18273496758558015531 +21427221 339 18129395799624305035 +21673915 165 18339074998924138767 +22445834 79 18413106186569327423 +2255824 54 18189904286543381908 +23557571 272 16443610316747704732 +23598291 2 18341905103520647061 +2748010 2 18048015399577073292 +33824 294 18261947535501232594 +7097593 13 18341056216145867889 + +> +322.05 +8.73 +2.41 +1.06 +6.3 +1.03 +0.24 +1.59 +2.24 +-1.48 +-0.02 +1.2 +-0.24 +-1.32 + +> +681.596 + +> +180.1 + +> +2 +5 +10 + +$$$$ +3448 + -OEChem-09031415243D + + 18 19 0 0 0 0 0 0 0999 V2000 + -0.8974 1.7369 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3627 -1.4307 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5059 0.2171 0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0300 0.8866 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7660 -1.5735 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1969 -0.4536 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1708 -1.0599 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1401 0.8299 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5573 1.2880 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6533 -0.4407 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7875 -2.0124 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4635 -2.3576 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9130 -1.8130 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2470 -0.9408 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8051 1.6655 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6856 2.1148 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4494 0.4993 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9567 1.2924 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 +M END +> +3448 + +> +0.4 + +> +1 + +> +12 +1 -0.11 +10 0.62 +17 0.36 +18 0.37 +2 -0.57 +3 -0.9 +4 -0.39 +5 0.14 +6 -0.12 +7 0.27 +8 -0.06 +9 0.41 + +> +0.8 + +> +6 +1 2 acceptor +1 3 cation +1 3 donor +1 4 donor +5 1 4 6 8 10 rings +6 3 5 6 7 8 9 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D7800000001 + +> +9.9936 + +> +30.533 + +> +10857977 72 18339350967757596234 +12897270 3 18410573985220159502 +16945 1 18265896860760875052 +18185500 45 18192150391187987362 +19973954 147 18411421687321094956 +21040471 1 18049161060079798692 +23552423 10 18261116265934349214 +241688 4 18336549334852318592 +2748010 2 18410574006636856788 +29004967 10 18338238266232500058 +369184 2 18261951856069228594 +5084963 1 18272937149904508242 + +> +184.09 +3.14 +1.76 +0.6 +0.04 +0.05 +-0.01 +-0.46 +0.03 +-0.08 +-0.03 +0.08 +-0.02 +0.11 + +> +391.243 + +> +103 + +> +2 +5 +10 + +$$$$ +3447 + -OEChem-09031415243D + + 46 46 0 0 0 0 0 0 0999 V2000 + -0.4358 0.4070 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0104 -0.5959 -0.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5458 -0.5217 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4014 1.5429 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0560 0.2621 -0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2826 -0.4430 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7251 1.7671 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2454 -0.6323 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7989 -0.7083 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2190 -1.2081 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7988 -0.1730 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6700 -1.1347 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3722 -0.1765 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7823 0.4546 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2786 1.5622 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6311 -0.6046 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4725 0.5514 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2840 0.4823 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6237 1.6106 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9761 -0.5561 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8751 0.6025 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9397 -0.5908 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5003 -1.8978 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3383 -1.1883 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4932 0.4135 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5467 -1.7481 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7063 -0.1391 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9621 -2.2547 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1106 -0.6605 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0618 0.8596 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8387 -0.7852 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7831 -1.7053 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3001 -1.5952 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6222 2.3906 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2497 -1.4692 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9899 2.4829 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5996 -1.4032 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1291 -1.4389 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2143 -0.1529 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1029 2.5600 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6811 1.9604 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0665 -0.5370 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4623 0.2501 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9733 -2.7473 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3626 -1.9731 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5664 -1.9840 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 21 2 0 0 0 0 + 5 12 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 18 1 0 0 0 0 + 6 38 1 0 0 0 0 + 6 39 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 40 1 0 0 0 0 + 7 41 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 23 46 1 0 0 0 0 +M END +> +3447 + +> +1 + +> +1 +9 +55 +78 +58 +36 +84 +48 +14 +80 +75 +8 +46 +71 +54 +42 +16 +29 +50 +83 +74 +27 +22 +17 +49 +67 +10 +53 +19 +66 +38 +20 +25 +31 +73 +5 +41 +30 +63 +65 +11 +77 +35 +51 +12 +64 +61 +23 +60 +76 +15 +43 +79 +62 +70 +47 +13 +37 +44 +57 +24 +40 +59 +68 +32 +69 +26 +45 +28 +39 +4 +7 +21 +81 +33 +56 +3 +18 +6 +34 +2 +72 +52 +82 + +> +27 +1 -0.23 +11 0.06 +12 0.25 +13 0.66 +14 0.08 +15 -0.15 +16 -0.15 +17 0.09 +18 0.55 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.63 +22 0.28 +3 -0.43 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.4 +39 0.4 +4 -0.57 +40 0.4 +41 0.4 +5 -0.7 +6 -0.85 +7 -0.85 + +> +11 + +> +7 +1 2 acceptor +1 4 acceptor +1 6 donor +1 7 donor +4 5 6 7 18 cation +4 8 9 10 11 hydrophobe +6 14 15 16 17 19 20 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D7700000001 + +> +53.7822 + +> +35.576 + +> +10 15 18408323298884230498 +10076449 9 18202004348162451587 +10299344 5 13542463159809306908 +10666366 153 12252175235412754258 +10674148 151 18408327675730251403 +10883706 142 11818995172209051877 +10968037 39 18409167693248463945 +11315181 36 18201440260127287825 +12082328 90 18130507431576216573 +14123256 10 17346599668939876158 +14142895 15 18342457097418879404 +14251764 18 16732701636347536656 +14251764 46 17312822675987496763 +14918687 75 17060050511040690119 +15461852 350 18333735723183038694 +15510794 2 18410297995724320422 +15849732 13 18413671305760840924 +18335252 98 18202567271998266822 +20554085 129 17676199183335787040 +20621476 8 9007060157967261947 +21049683 271 17989204863111836856 +21150785 3 17917710197762748956 +21267235 1 13182732654372421891 +21403212 168 13406791130039406904 +22224240 67 17894630353611354994 +23081809 10 16414922933868015618 +232437 2 18409730656145257706 +23559900 14 18334857242260266713 +246663 6 16702584930362350591 +28498 318 11314024674085074658 +300161 21 17603588500278112434 +34797466 226 15985106315362291800 +4325135 7 17989205949896207036 +59682541 35 17989205966638544530 +67123 10 18411418418930110502 +9995097 26 18341332266848188379 + +> +434.91 +30.13 +1.5 +0.9 +35.24 +0.22 +0.02 +-2.9 +-2.51 +-1.03 +-0.14 +-0.23 +-0.03 +1.26 + +> +875.816 + +> +252.6 + +> +2 +5 +10 + +$$$$ +3446 + -OEChem-09031415243D + + 29 29 0 0 0 0 0 0 0999 V2000 + 2.3571 1.7533 -0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0687 -0.2795 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4600 -2.4489 0.4608 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1454 -0.1812 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2856 -0.6919 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4938 1.2246 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6657 -0.6125 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8753 1.3007 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9666 0.7912 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1522 -0.0927 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0992 -1.1622 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2952 0.3991 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1119 -1.7034 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3159 -0.0601 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4618 1.9543 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2363 1.5533 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7380 -1.3330 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4293 -0.9001 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0898 2.3394 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8869 0.7225 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0637 1.4761 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9304 0.7948 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4433 -1.0356 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0215 0.5989 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8002 -1.2738 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8659 -0.7979 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3344 -2.4427 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2543 -2.8616 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0929 2.1169 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 29 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 11 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 +M END +> +3446 + +> +0.6 + +> +3 +12 +21 +6 +11 +2 +18 +17 +19 +1 +10 +4 +7 +20 +9 +16 +13 +5 +14 +15 +8 + +> +9 +1 -0.65 +10 0.06 +11 0.27 +12 0.66 +2 -0.57 +27 0.36 +28 0.36 +29 0.5 +3 -0.99 + +> +4.2 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +3 1 2 12 anion +6 4 5 6 7 8 9 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D7600000003 + +> +22.5887 + +> +30.503 + +> +10219947 1 17313105241421592613 +12326174 3 17459747004170842682 +12423570 1 16742771973104771927 +12491281 212 17631472144806577361 +12716758 59 17703795786208894391 +12897270 3 17489593371866063837 +13024252 1 12829753185153841981 +14325111 11 18408323314935465213 +15775835 57 18410862035734044269 +16945 1 18339090280543923757 +18186145 218 18335701667169169732 +20653085 51 17916327011549684676 +21028194 46 18113621196210079119 +23402539 116 18130212852374477303 +23552423 10 18340770334316531319 +305870 269 18264208019543377698 +353137 74 18272087184561730745 +369184 2 18260547856993170117 +5084963 1 18413385427989178440 +528862 383 18116709617104120099 +68250623 7 18200883850749798599 +7364860 26 17984421836837643207 + +> +230.23 +4.04 +1.76 +1.03 +0.4 +0.39 +0.03 +-1.1 +0.1 +0.18 +-0.38 +-0.1 +0.15 +-0.56 + +> +457.471 + +> +134.8 + +> +2 +5 +10 + +$$$$ +3440 + -OEChem-09031415243D + + 32 33 0 0 0 0 0 0 0999 V2000 + -2.5979 2.9547 0.0275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3876 0.2607 0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2460 0.0886 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8763 -0.9877 0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8239 1.5312 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7623 -3.3535 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1084 -2.6916 -0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5602 0.0029 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6831 0.2647 -1.6747 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1490 0.0623 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6358 0.2221 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6166 -1.1037 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0089 -1.0238 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3845 1.1702 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4779 1.3084 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8704 1.3883 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8493 0.8225 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0082 -2.4205 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8556 1.1107 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0013 0.5011 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5782 -0.1077 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6085 -1.9298 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1850 1.7744 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1901 1.7920 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9964 -0.9114 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0907 2.2342 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7981 1.6821 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0741 -0.5885 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0364 1.1329 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0094 0.5049 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0744 -0.6886 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3349 -4.2366 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 21 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 26 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 30 1 0 0 0 0 + 21 31 1 0 0 0 0 +M END +> +3440 + +> +0.8 + +> +1 +19 +7 +18 +4 +21 +14 +20 +15 +9 +17 +10 +13 +5 +6 +16 +3 +8 +12 +2 +11 + +> +30 +1 -0.18 +10 0.1 +11 -0.01 +12 0.09 +13 -0.15 +14 0.55 +15 -0.15 +16 0.18 +17 -0.04 +18 0.63 +19 -0.15 +2 1.45 +20 -0.15 +21 -0.01 +22 0.15 +25 0.4 +26 0.15 +27 0.15 +28 0.42 +29 0.42 +3 -0.28 +30 0.15 +31 0.15 +32 0.5 +4 -0.65 +5 -0.65 +6 -0.65 +7 -0.57 +8 -0.87 +9 -0.98 + +> +5 + +> +11 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 cation +1 8 donor +1 9 donor +3 6 7 18 anion +5 3 17 19 20 21 rings +6 10 11 12 13 15 16 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D7000000001 + +> +44.6593 + +> +55.897 + +> +10411042 1 17834115629789003915 +11578080 2 17097482091037111727 +12236239 1 17531245076208878784 +12390115 104 18199763452648907873 +12592029 89 18335422340087700330 +12916748 109 18411421717686728424 +13052359 8 18261672696191270979 +13140716 1 18121503719581498065 +13533116 47 17988925527592925406 +13544592 145 18272098180226342630 +13583140 156 16877947160836591480 +13862211 1 18338232768964628299 +15042514 8 18263931118870803083 +15099037 51 18410293640104703708 +15196674 1 18339081484477327226 +19784866 170 18335988580165346625 +200 152 16702303464123313052 +20510252 161 18343866597636316480 +20645477 56 18340485664290522704 +20645477 70 16917078724804989356 +21279426 13 18269561541991367782 +21521239 73 17917983979815249494 +21859007 373 17896854648233574148 +22182313 1 18267328528080499839 +22224240 67 18411705404961688283 +23366157 5 17825955814443141154 +23402539 116 18342734143624905429 +23536379 177 16056885723170790200 +23559900 14 18271245040823832856 +25147074 1 18127683826050665305 +266924 87 18265606585734246581 +283562 15 18412824660264460601 +2916195 48 18060129964467914584 +3004659 81 18335989675988590598 +34934 24 18341891832615254797 +351380 180 18202562895495098748 +3759504 43 17967533510028466539 +38695281 34 17988926643572428983 +474229 33 18410011052620674067 +5104073 3 18266182738052691219 +5385378 56 18266747891356178371 +5486654 2 18409732876384464671 +57003041 33 18335412461678691557 +58051976 378 18411418392965095693 +59755656 215 18411703140669917246 +6138700 20 18268717113204462582 +9709674 26 18272376412471356158 +9981440 41 18261395507760363619 + +> +398.58 +12.09 +2.68 +0.87 +10.33 +1.44 +0.17 +-4.13 +0.61 +-1.71 +-0.37 +-0.06 +-0.01 +0.48 + +> +836.133 + +> +226.5 + +> +2 +5 +10 + +$$$$ +3418 + -OEChem-09031415243D + + 21 21 0 0 0 0 0 0 0999 V2000 + 2.5193 -0.1264 -0.1238 P 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9651 -0.5719 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7950 0.5363 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2989 -1.5413 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8667 -1.9221 -0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9018 0.7145 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9436 -2.5078 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0951 0.2832 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4028 -0.1999 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1412 1.6580 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4741 0.6920 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9300 2.5497 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2376 2.0667 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6716 -1.6311 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1369 2.0847 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5037 0.3478 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7467 3.6203 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0713 2.7613 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6709 0.9402 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2728 -1.5544 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0470 -2.8865 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 21 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 18 1 0 0 0 0 +M END +> +3418 + +> +0.6 + +> +1 +4 +5 +3 +6 +2 + +> +21 +1 1.51 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.63 +15 0.15 +16 0.15 +17 0.15 +18 0.15 +19 0.5 +2 -0.35 +20 0.5 +21 0.5 +3 -0.77 +4 -0.77 +5 -0.65 +6 -0.7 +7 -0.57 +8 0.08 +9 0.09 + +> +3 + +> +8 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +3 5 7 14 anion +4 1 3 4 6 anion +6 8 9 10 11 12 13 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D5A00000001 + +> +4.7213 + +> +40.694 + +> +1 1 17617657657429563197 +12553582 1 18122631814285824079 +12716758 59 18340202986195143160 +13538477 17 18260833678650818692 +15669948 3 18409736144685765540 +16945 1 18411419505514898181 +193761 8 18194685006404175785 +20645476 183 17751951092596433582 +20711985 365 18409450262977897350 +20871998 184 18273217503921213039 +21501502 16 18411141329273134732 +21524375 3 18051413968264156113 +22802520 49 18202006486507629598 +2334 1 18410294717909542259 +23388829 49 17623555858560204917 +23402539 116 18270668763101355333 +23526114 1 17257374574706913110 +23552423 10 18045791353304276709 +23557571 272 18272658982427382604 +23559900 14 18270960117098782998 +2748010 2 18123745615575300741 +6333449 129 18341608170693016993 +6338986 31 18125991909061655631 +7364860 26 17549264082901719361 +81228 2 18410009965983424969 + +> +256.75 +4.66 +2.68 +0.81 +3.44 +0.4 +-0.01 +0.58 +0.24 +-1.89 +-0.06 +0.49 +-0.1 +-0.2 + +> +524.395 + +> +148.7 + +> +2 +5 +10 + +$$$$ +3397 + -OEChem-09031415243D + + 30 30 0 0 0 0 0 0 0999 V2000 + 2.1686 -2.7578 0.1360 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4024 -1.4123 -1.0348 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4234 -1.2904 1.1363 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4647 1.4873 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2519 2.6365 -0.1467 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.0203 0.5821 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2074 -0.4913 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0688 1.3979 -0.0827 N 0 3 0 0 0 0 0 0 0 0 0 0 + -4.6201 -0.6271 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8735 -0.0204 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3762 0.2645 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4830 -0.4681 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1684 -0.9324 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7669 0.0758 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0487 -1.0315 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7367 0.9017 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6388 1.3425 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6757 1.8070 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5971 -1.4641 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3773 -1.5340 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3033 -1.5034 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0421 -1.9972 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4573 0.3889 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6291 -0.5911 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0940 0.9714 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9253 -1.6867 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2430 -1.5669 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2966 -0.1530 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4029 2.1049 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8330 2.8813 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 30 1 0 0 0 0 +M CHG 2 5 -1 8 1 +M END +> +3397 + +> +0.6 + +> +1 +4 +7 +8 +3 +2 +6 +5 + +> +21 +1 -0.34 +10 0.12 +11 0.57 +12 -0.14 +13 -0.15 +16 0.13 +17 -0.15 +18 -0.15 +19 1.16 +2 -0.34 +21 0.37 +22 0.15 +29 0.15 +3 -0.34 +30 0.15 +4 -0.57 +5 -0.52 +6 -0.52 +7 -0.55 +8 0.91 +9 0.06 + +> +5 + +> +7 +1 4 acceptor +1 5 acceptor +1 5 anion +1 6 acceptor +1 7 donor +3 9 14 15 hydrophobe +6 10 12 13 16 17 18 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D4500000001 + +> +57.6679 + +> +35.602 + +> +10912923 1 18060139864757434459 +10967382 1 18410012169259449464 +10980938 120 18411701010440095024 +11471102 20 18408884061728802300 +12107183 9 17766287475067690249 +12236239 1 17846782927094635041 +12346645 6 18411419535748149604 +12644460 14 18408327695828396856 +13167823 11 18272933834601335839 +13760787 5 18413106169806092085 +14251717 144 18410853278290219135 +14252887 29 18131072584795281894 +14576447 43 18128525154225020135 +15196674 1 18410012113857612161 +15442244 35 18267587914192848905 +15536298 74 18413672408966120113 +16945 1 18337392613516597776 +17357779 13 17677033716745291669 +17834072 33 18342457067047873717 +18186145 218 17603586301154428395 +200 152 18272363196972751389 +20281475 54 18272645766902436759 +20645477 70 18409729564843710959 +21267235 1 18411146809282444562 +21501925 9 18411129217085655963 +221490 88 18335987458561450331 +2255824 54 18408605868165309910 +22646028 1 18202561787630679407 +23402539 116 18059855095535831837 +23402655 69 18412822487237634645 +23557571 272 14404920059135591801 +23559900 14 18334295396076224683 +23596394 208 17822276964948774847 +239999 70 18342465832897173246 +2748010 2 18119826939196592026 +2871803 45 18260544511603796269 +29717793 49 18060134319901862669 +300161 21 18131347527638061505 +3071541 37 18261961842206003372 +33824 294 18408322215782345248 +42630746 31 18411981386010549512 +5104073 3 18410014321576239825 +5281201 14 17894629249614706829 +602551 16 15410321286823531471 +633830 44 18113896049085710601 +7364860 26 18413109463814126740 +77779 3 18411421705007372865 +81539 233 18188209926445538932 +8272917 22 18412552010975687311 +9709674 26 18409172090941995515 + +> +341.62 +10.25 +2.16 +0.81 +11.73 +0.03 +0.06 +-1.15 +-0.04 +-2.51 +0.08 +0.45 +-0.21 +-0.57 + +> +720.008 + +> +192.8 + +> +2 +5 +10 + +$$$$ +3394 + -OEChem-09031415243D + + 31 32 0 1 0 0 0 0 0999 V2000 + -0.7173 -0.9249 1.9199 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4350 -0.5394 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5304 -1.7672 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3450 0.6677 -0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8621 0.5114 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9124 0.2190 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2465 -0.1455 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0906 1.0220 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1406 -0.2915 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2965 0.8758 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9071 1.4793 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3513 0.0701 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0829 -0.6748 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9442 -1.0515 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1459 1.0497 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3317 -1.1935 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5334 0.9075 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1264 -0.2141 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6292 1.1917 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8294 -0.5494 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5538 1.5366 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8829 1.2800 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3781 2.4334 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8074 0.9351 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9704 1.7023 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3396 -1.8244 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6999 1.9304 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7936 -2.0667 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1523 1.6701 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2067 -0.3248 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8883 -1.4088 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 9 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 27 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 28 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 30 1 0 0 0 0 +M END +> +3394 + +> +0.6 + +> +1 +12 +4 +14 +17 +6 +15 +11 +7 +3 +5 +16 +13 +10 +8 +9 +2 + +> +24 +1 -0.19 +10 -0.15 +13 0.66 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +2 -0.65 +20 0.15 +21 0.15 +22 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.5 +4 0.2 +5 -0.14 +7 -0.15 +8 -0.15 +9 0.19 + +> +3 + +> +6 +1 11 hydrophobe +1 2 acceptor +1 3 acceptor +3 2 3 13 anion +6 12 14 15 16 17 18 rings +6 5 6 7 8 9 10 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D4200000001 + +> +50.016 + +> +30.505 + +> +10465860 250 16917067754772647667 +11132069 177 17822005445315742513 +11796584 16 17775287162003053007 +12107183 9 17553494578227296874 +12236239 1 18335421283905332277 +124424 183 16702299053455468759 +12670546 56 18201716245508014001 +13140716 1 16951415505671075472 +13167823 11 18202281411511637903 +13288520 33 18273216391492917823 +13583140 156 17274808147603715593 +13675066 3 18261115179550476205 +13760787 19 17775282806910956676 +13760787 5 16588021303553112708 +13862211 1 17313097562078122242 +14289901 80 18059007409992052424 +14911166 2 17095243631107030038 +14993402 34 17095522906897019685 +15788980 27 16845572010944560661 +15848700 24 17967248706821067948 +15848702 151 18408886204806771887 +16752209 62 16805591543513414988 +16945 1 17022899060165568528 +17834072 33 18271807947188978956 +17844677 252 18130793368960858721 +1813 80 17749113266123098228 +18186145 218 17530961418992987085 +19026448 4 18131630101435504832 +19026448 5 18202284718610003885 +19784866 240 17774734052294245958 +200 152 18202565077248522034 +20645477 70 18131073719077858206 +21267235 1 18186810197062623811 +22713019 99 18040436585727058722 +23402539 116 18334292054649833629 +23536379 177 18202003213578902873 +23557571 272 17703797989801885105 +23559900 14 18130502020054456784 +23569943 247 17971753272595379122 +26918003 58 16845574214157275390 +2748010 2 16807590610192276424 +296302 2 17704075130945175021 +42 15 18272371966399255549 +4214541 1 18202002105778222105 +474 4 18045217390912666788 +4990 188 18113620066639169350 +5104073 3 18131633404439494499 +5374978 207 15267341821255422450 +573450 72 18131348592526200263 +633830 44 17676490553268183493 +69090 78 18408321107301240950 +7495541 125 16988556974408366027 +77779 3 18202001040478464201 +9971528 1 18260829319449255388 +9981440 41 17255682422381698545 + +> +351.42 +10.56 +1.35 +1.16 +0.39 +0.13 +-0.15 +1.33 +0.12 +0.33 +0 +0.06 +-0.07 +-0.16 + +> +759.568 + +> +193.4 + +> +2 +5 +10 + +$$$$ +3371 + -OEChem-09031415243D + + 30 31 0 0 0 0 0 0 0999 V2000 + 4.9158 -0.6777 0.5175 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3519 -1.0850 1.9717 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3543 -2.1278 0.0573 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7343 1.3114 0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6344 1.9750 1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8311 0.9582 -0.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5721 1.0537 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7137 -0.1447 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7504 0.1441 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3593 0.0497 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9535 -0.0637 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1832 2.1525 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3579 1.2426 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3309 -1.3261 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5743 2.2469 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8106 -1.1642 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5887 -0.9289 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1880 -2.4265 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4279 -2.3456 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3834 1.1559 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3003 1.8591 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9046 -0.8028 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5840 2.9414 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4396 1.3359 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3826 -1.4126 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0471 3.1022 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7774 -1.1384 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8923 -3.3450 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0941 -3.2035 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0154 2.1343 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 24 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 27 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 29 1 0 0 0 0 +M END +> +3371 + +> +0.6 + +> +1 +12 +15 +17 +8 +24 +20 +2 +22 +19 +18 +7 +16 +11 +14 +23 +13 +21 +6 +4 +5 +3 +10 +9 + +> +30 +1 -0.34 +10 -0.15 +11 0.09 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 1.16 +18 -0.15 +19 -0.15 +2 -0.34 +20 0.63 +21 0.4 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.34 +30 0.5 +4 -0.65 +5 -0.57 +6 -0.6 +7 0.1 +8 0.1 +9 -0.14 + +> +4 + +> +7 +1 4 acceptor +1 5 acceptor +1 6 cation +1 6 donor +3 4 5 20 anion +6 7 9 10 12 13 15 rings +6 8 11 14 16 18 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D2B00000001 + +> +66.975 + +> +35.578 + +> +10062212 137 18411980295347559583 +10616163 171 18268999858679187647 +11578080 2 18121469553370892285 +11725454 13 16056023624730031153 +12107183 9 18193842544031070177 +12236239 1 18409733992738585301 +12251169 10 18412827958250386180 +12403259 327 17131537354746960594 +12553582 1 18041269964317881674 +12596599 1 18334289864185201914 +12670546 56 18271805786736110973 +12788726 201 18127421265967800075 +13009979 54 18412833503200942944 +13533116 47 18189619513501097683 +13583140 156 16343693335782266838 +14178342 30 18343014471929990678 +14251764 3 15913330173792023045 +14420673 8 18055362340353373950 +15099037 8 18337669836159284775 +15256400 18 18128263289683730831 +15375462 189 18266463298365001245 +15442244 35 18410294722167365612 +15537594 2 18114186277026909802 +15669948 3 18058456576494723221 +15842332 3 18265345065059425221 +16110190 28 18268986489232283722 +16752209 62 17988081205330441935 +17349148 13 18201994439556803565 +17492 89 18338521940402089671 +17780758 139 18271794688894085370 +17818456 19 18271251504026946465 +1813 80 17749679489158148998 +19422 9 18336549412172168831 +20281475 54 18336262443847942700 +20291156 8 18333724715587943286 +20645477 70 17823404058423976670 +21065198 48 18338801224844531661 +212916 134 17845934014187520745 +22445834 79 18336548334140723933 +2255824 54 17971759019577527588 +22646028 28 18335696182490768062 +23503953 91 18411978048662880640 +235170 7 13984947277596395546 +23557571 272 16988297464105494741 +23559900 14 17632033978226919972 +23598288 3 18271810193826432495 +23598291 2 18335424586044112660 +23728640 28 18273495689275143751 +2748010 2 17617093603558673484 +312423 11 18262808482959361095 +474 4 17681560555961211164 +5104073 3 18410577330978682129 +56633871 153 18193831540114569155 +5706482 22 18131355181348904239 +573450 72 18343020021169681135 +58807428 26 18199766756143045875 +6992083 37 18409453557286534677 +7064713 232 18201149975639844578 +7097593 13 18410293614044671724 +7615 1 18339921635867637629 +9981440 41 17399232439699988832 + +> +373.05 +8.86 +2.63 +1.23 +1.09 +0.23 +-0.22 +1.65 +-2.28 +-0.51 +0.3 +0.23 +-0.07 +-2.56 + +> +810.522 + +> +203.1 + +> +2 +5 +10 + +$$$$ +3366 + -OEChem-09031415243D + + 13 13 0 0 0 0 0 0 0999 V2000 + 2.3815 0.9951 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7475 -0.4935 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5463 -1.0798 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7425 -1.7626 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2205 1.2102 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8002 -0.7730 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1228 0.5254 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5700 -0.1306 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0374 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7956 -2.0645 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3457 2.5660 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7274 -1.5286 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4439 -2.7295 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 11 1 0 0 0 0 +M END +> +3366 + +> +0.4 + +> +1 + +> +13 +1 -0.15 +10 0.37 +11 0.06 +12 0.4 +13 0.4 +2 -0.57 +3 -0.54 +4 -0.9 +5 -0.66 +6 0.21 +7 0.16 +8 0.84 +9 0.38 + +> +0 + +> +7 +1 2 acceptor +1 3 donor +1 4 cation +1 4 donor +1 5 acceptor +1 5 donor +6 3 5 6 7 8 9 rings + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +00000D2600000001 + +> +20.9013 + +> +35.642 + +> +18185500 45 18341327906928589495 +21040471 1 17690280829751116800 +23552423 10 18189059711241635590 +241688 4 18191871115155411256 +2748010 2 18338233747984985413 +29004967 10 18261961837699838169 + +> +157.13 +2.8 +1.65 +0.56 +0.65 +0.01 +0 +0.37 +0 +-0.53 +0 +0 +-0.01 +0 + +> +327.918 + +> +88.5 + +> +2 +5 +10 + +$$$$ +3356 + -OEChem-09031415243D + + 48 49 0 1 0 0 0 0 0999 V2000 + 3.2119 -1.4535 -0.3751 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4538 -3.1035 -1.7813 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3596 -3.4995 0.3658 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7121 0.7518 -1.8484 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8486 2.6915 -0.8598 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7769 0.9328 0.0464 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0203 -0.1617 2.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7828 -2.4461 0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3066 -0.3393 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0446 2.9050 0.8856 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6455 1.4209 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9955 1.9838 0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8162 2.0723 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1327 1.8139 -1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2319 2.7195 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3291 2.6184 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6884 2.3234 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3892 0.2303 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7119 -0.6098 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4698 -1.9118 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0013 -0.0814 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0486 -0.8550 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5170 -2.6854 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8064 -2.1570 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3618 -2.8637 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4219 1.0705 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8601 -2.7334 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7023 1.3669 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2841 0.9576 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0793 1.3399 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4384 3.0645 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4239 0.7646 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 1.9805 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0242 3.7581 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1925 2.4488 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6814 1.6217 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0719 3.3386 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1488 2.8312 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3509 3.3358 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8196 2.2755 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0788 1.6611 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1686 0.9233 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3461 -3.7041 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6187 -2.7648 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0894 -3.9078 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9965 -2.2493 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4346 1.5635 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5965 1.4710 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 20 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 23 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 42 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 45 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 47 1 0 0 0 0 + 26 48 1 0 0 0 0 +M END +> +3356 + +> +1 + +> +1 +22 +167 +161 +159 +132 +160 +104 +63 +124 +119 +169 +94 +105 +171 +70 +58 +147 +95 +111 +176 +189 +196 +179 +79 +127 +216 +152 +98 +65 +198 +203 +221 +187 +153 +208 +74 +24 +131 +71 +130 +195 +223 +150 +99 +78 +49 +46 +145 +186 +142 +34 +201 +175 +170 +59 +172 +31 +35 +3 +15 +115 +148 +33 +96 +141 +149 +222 +90 +210 +177 +173 +16 +168 +194 +197 +190 +128 +36 +69 +53 +66 +202 +13 +163 +133 +143 +25 +56 +14 +32 +134 +120 +155 +92 +55 +158 +214 +89 +125 +52 +86 +60 +81 +103 +37 +82 +72 +100 +138 +80 +188 +165 +215 +45 +182 +30 +154 +207 +8 +129 +64 +107 +164 +50 +139 +61 +192 +20 +122 +121 +199 +162 +54 +183 +205 +178 +225 +85 +206 +88 +157 +40 +166 +213 +93 +136 +135 +151 +174 +217 +140 +102 +41 +6 +144 +181 +209 +108 +180 +68 +109 +4 +84 +43 +97 +114 +212 +29 +73 +19 +21 +17 +39 +146 +83 +123 +44 +62 +11 +57 +75 +224 +67 +38 +218 +112 +219 +184 +200 +185 +26 +2 +106 +126 +18 +47 +76 +10 +156 +116 +51 +77 +118 +113 +87 +117 +137 +42 +48 +110 +211 +7 +12 +23 +9 +220 +27 +204 +193 +91 +101 +28 +191 +5 + +> +30 +1 -0.34 +10 -0.9 +11 -0.73 +12 0.27 +16 0.27 +17 0.3 +18 0.54 +19 0.09 +2 -0.34 +20 0.08 +21 -0.15 +22 0.08 +23 -0.15 +24 -0.15 +25 0.28 +26 0.28 +27 1.02 +28 1.02 +3 -0.34 +38 0.36 +4 -0.34 +41 0.37 +42 0.15 +43 0.15 +44 0.15 +5 -0.34 +6 -0.34 +7 -0.57 +8 -0.36 +9 -0.36 + +> +11.2 + +> +8 +1 10 cation +1 10 donor +1 11 donor +1 7 acceptor +1 8 acceptor +1 9 acceptor +6 10 12 13 14 15 16 rings +6 19 20 21 22 23 24 rings + +> +28 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D1C00000001 + +> +54.7901 + +> +40.597 + +> +105312 117 18263923413530298661 +10675989 125 18342744022419503856 +11370993 70 17982739863915845580 +11578080 2 18334021613634225095 +12156800 1 15481804936029384126 +12422481 6 18114168766418668712 +13617811 41 17903637733233922455 +14117953 113 18341892953691331550 +14508225 48 17911530796233513294 +14713325 29 17901959856418897027 +14931854 50 18197244523940025910 +15163728 17 18187081801550386735 +15210252 30 17833834867617640947 +15322687 12 18411985753897499930 +167882 2 18411700971738066162 +17980427 26 18042384894873495243 +18365409 1 16838260022624328169 +20554085 129 17845357994854541520 +20626108 58 12535361111422534184 +20715895 44 18408603660889424514 +21279426 13 18271539688338276316 +21756936 100 17387129977794924609 +22393880 68 18058736951843761438 +23559900 14 18271243824573011434 +23569914 2 17098299157142250053 +3298306 158 18270967971992580646 +46194498 28 18269551651013942719 +513532 50 16773504547245924952 +5265222 85 17905339768696597524 +5283173 99 18051131690155695288 +552612 73 18264225719900482459 +56616090 163 18410015476669019699 +59755656 215 18197220467317068667 + +> +505.01 +12.88 +4.6 +1.52 +11.56 +2.87 +-0.02 +-13.43 +-5.52 +-3.9 +-1.15 +-0.84 +-0.38 +1.32 + +> +1051.461 + +> +287.2 + +> +2 +5 +10 + +$$$$ +3354 + -OEChem-09031415243D + + 54 57 0 0 0 0 0 0 0999 V2000 + -2.0443 -1.1347 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8380 -0.0459 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5818 0.3452 1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7345 -2.7857 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5493 0.0328 0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3618 1.3067 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7985 -0.6241 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5249 2.2631 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0086 0.2693 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8612 1.6278 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4072 -0.8522 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1294 -0.2294 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2072 -1.7379 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8082 -0.7340 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5323 -1.3796 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4797 -2.3603 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1657 -0.4939 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1434 0.3417 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8696 -1.9547 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1654 -3.0818 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1104 -3.7080 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3077 1.7999 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7849 -4.0652 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5955 -0.1096 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1415 2.5789 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6294 2.4070 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2971 3.9635 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7849 3.7915 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6187 4.5697 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2561 1.1449 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4728 1.8413 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9289 -1.5576 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7711 -0.8853 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3860 3.1861 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5337 2.5448 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1208 0.4097 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9212 -0.2228 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6851 2.2865 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9212 1.5038 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2844 -1.0946 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5618 -1.8108 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2177 -0.0379 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8665 0.6976 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1850 -3.3985 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8356 -4.4885 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4933 -5.1114 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9060 -0.4373 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2499 -0.5840 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7698 0.9682 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8901 2.1209 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7616 1.8139 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1676 4.5696 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0352 4.2637 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7397 5.6477 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 19 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 20 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 19 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 17 24 1 0 0 0 0 + 18 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 45 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 26 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 51 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 52 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 53 1 0 0 0 0 + 29 54 1 0 0 0 0 +M END +> +3354 + +> +0.8 + +> +1 +67 +120 +35 +79 +61 +84 +112 +98 +74 +55 +57 +113 +2 +38 +44 +97 +83 +125 +76 +93 +58 +10 +7 +41 +122 +101 +14 +54 +11 +34 +32 +92 +46 +30 +42 +115 +15 +77 +73 +82 +72 +87 +23 +109 +20 +91 +26 +75 +99 +40 +95 +118 +64 +52 +3 +90 +45 +37 +33 +111 +89 +29 +63 +39 +4 +48 +81 +96 +5 +102 +127 +49 +60 +128 +59 +71 +31 +80 +94 +100 +27 +56 +65 +13 +12 +47 +36 +85 +116 +62 +50 +9 +86 +88 +66 +107 +22 +28 +70 +129 +18 +121 +117 +24 +114 +103 +68 +108 +106 +51 +16 +104 +53 +105 +69 +21 +17 +124 +119 +78 +43 +110 +25 +126 +8 +6 +19 +123 + +> +34 +1 -0.43 +11 0.27 +12 0.28 +13 0.09 +14 0.63 +15 0.08 +16 0.09 +17 -0.12 +18 0.05 +19 0.47 +2 -0.16 +20 -0.15 +21 -0.15 +22 0.03 +23 -0.15 +24 0.14 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +4 -0.57 +44 0.15 +45 0.15 +46 0.15 +5 -0.81 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +6 0.27 +7 0.27 + +> +7.2 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +6 13 15 16 20 21 23 rings +6 2 15 16 17 18 19 rings +6 22 25 26 27 28 29 rings +6 5 6 7 8 9 10 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D1A00000001 + +> +72.1989 + +> +40.633 + +> +10050765 1 18338515364833637251 +10411042 1 17833832673344228506 +10673678 19 18341052999405273731 +10675989 125 18343021124628987848 +10763959 59 18335424551610650948 +11135609 127 18342448271039832121 +11456790 92 18113897109505030418 +1200032 147 17386859481451032828 +12107183 9 18191850431658868936 +13140716 1 18122344842710700330 +1361 2 18336546122533649357 +13878862 14 18336250306492183477 +13944108 23 18263370213574990132 +13965767 371 17971175174914133468 +14117953 113 18411139147794063820 +14556957 393 17346321450007955857 +14790565 3 18266740362747967487 +15003188 100 18409450280284126637 +15082195 135 18341052934748597633 +15183329 4 18269272371013400803 +15439362 3 18339361998041084412 +15979999 66 18053109423768992878 +16988056 13 18338798910274040084 +17844677 252 18339366254411203233 +18335252 114 18338794516105726039 +18681886 176 18270959029871528186 +19053607 189 18192427695652155848 +19301679 30 17759512276071409122 +19427546 62 18409166645013446787 +20715895 44 18339074990613532544 +21033648 29 18113900515129096568 +21049683 118 17749660887365211955 +21133410 230 18196638620440949538 +21344244 78 17827903045874494986 +22149856 69 18339658823547163147 +23522609 53 17774740701452318257 +23559900 14 18411697660450266915 +23569914 2 17391585066600591925 +255183 451 17769662996813661566 +283562 15 17977116656952670726 +335352 9 18411144632773489878 +335507 130 18342454872810741711 +376196 1 18335421313221751515 +4066623 53 18053400807809963446 +4073 2 18040725749381577635 +44317340 157 18342739633268076313 +44555599 121 18201166430430137537 +5109719 28 18335709403291577841 +5312510 48 18410857650925668081 +53794403 172 18262523705248174300 +57091435 61 18408036329990415769 +57527585 21 15405872757399290472 +6371009 1 18413670201490437992 +9849439 229 18194396921050770976 + +> +568.35 +17.9 +5.63 +0.95 +47.19 +1.87 +-0.07 +11.45 +3.23 +-9.25 +0.1 +-0.64 +0.6 +1.31 + +> +1231.366 + +> +310.9 + +> +2 +5 +10 + +$$$$ +3351 + -OEChem-09031415243D + + 48 51 0 0 0 0 0 0 0999 V2000 + -9.5525 -0.4024 -1.2186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9915 1.8088 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2830 1.2179 -1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1812 0.5567 0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7762 1.0139 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8684 -1.0540 -0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6828 0.2212 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7012 0.0964 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6307 -1.8456 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5517 0.9879 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5438 -0.9921 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9903 -1.8860 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2864 -1.1197 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8841 0.7272 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6012 -0.3042 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1462 -1.2456 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1099 -0.1274 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7996 0.3776 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6523 0.2611 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3537 -0.5438 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5352 1.6178 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4414 0.3311 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7373 -0.8992 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3919 1.3391 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0133 -1.1267 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6678 1.1114 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9785 -0.1214 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5921 0.7310 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4992 -0.2457 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3946 -2.2656 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7550 -2.6850 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4064 1.8076 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7840 1.4369 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3814 -0.6676 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4539 -1.5950 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1176 -2.7318 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7914 -2.3106 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9526 -0.2057 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8886 -1.8874 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9643 -1.0932 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2548 -0.2425 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0285 -0.6333 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5355 2.7075 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3500 1.3371 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0205 -1.7132 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1523 2.3003 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2433 -2.0940 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4098 1.9041 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 46 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 47 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 48 1 0 0 0 0 +M END +> +3351 + +> +1 + +> +1 +188 +139 +11 +182 +22 +210 +136 +134 +91 +169 +195 +174 +51 +30 +63 +119 +106 +131 +175 +154 +204 +29 +99 +15 +218 +121 +67 +38 +86 +66 +102 +130 +133 +42 +13 +184 +140 +80 +185 +107 +19 +100 +111 +214 +187 +9 +4 +181 +147 +90 +81 +14 +203 +186 +89 +113 +2 +35 +219 +27 +120 +183 +76 +44 +36 +87 +197 +167 +207 +93 +126 +50 +46 +18 +161 +6 +217 +16 +190 +163 +54 +148 +82 +39 +155 +65 +124 +20 +200 +3 +189 +31 +52 +8 +64 +213 +164 +58 +103 +112 +191 +180 +85 +101 +146 +71 +165 +110 +150 +78 +176 +159 +95 +26 +88 +69 +211 +144 +125 +68 +5 +23 +118 +45 +104 +171 +114 +168 +201 +209 +192 +178 +105 +212 +141 +157 +194 +37 +206 +193 +17 +205 +137 +62 +198 +98 +53 +122 +151 +83 +48 +32 +55 +57 +40 +33 +94 +129 +215 +24 +115 +142 +12 +166 +152 +10 +116 +84 +56 +34 +73 +59 +41 +143 +123 +61 +196 +132 +199 +28 +202 +128 +97 +179 +77 +208 +216 +108 +177 +170 +47 +70 +25 +160 +158 +138 +21 +162 +7 +43 +75 +109 +173 +149 +79 +156 +135 +127 +74 +96 +72 +145 +49 +153 +172 +92 +60 +117 + +> +34 +1 -0.18 +10 0.3 +11 0.3 +12 0.41 +13 -0.14 +14 0.57 +15 -0.15 +16 -0.15 +17 0.34 +18 0.08 +19 0.08 +2 -0.57 +20 -0.15 +21 0.56 +22 0.08 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 0.18 +3 -0.36 +38 0.15 +39 0.15 +4 -0.36 +42 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 -0.36 +6 -0.81 +7 -0.66 +8 0.27 +9 0.27 + +> +7.8 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 cation +5 3 5 18 19 21 rings +6 13 15 16 18 19 20 rings +6 22 23 24 25 26 27 rings +6 6 7 8 9 10 11 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D1700000001 + +> +73.2632 + +> +45.846 + +> +10162869 55 18186798118823336023 +10299344 5 18410572881830302147 +10319688 140 15625395506423699670 +10835480 77 17603873320612106561 +11315181 36 18409168814857368627 +11719270 70 18341047436816698019 +12089408 11 18411698765021434395 +12166972 35 11887668481139684915 +12516196 113 17917709081002849521 +12730499 353 16128658527255974142 +13533116 47 16732980869937174218 +13617811 41 18412543219568581400 +14251764 18 18411698786111110003 +14251764 46 16008746905684764723 +14344974 52 17274537733217786192 +14429380 56 18113898294889805564 +1454969 45 18342177760639335241 +15183329 4 18410296904327522969 +15301273 46 15482674559353202017 +15461852 350 17703787046905287895 +15840311 113 18114184164530501220 +15849732 13 17132113550252993549 +15979999 66 18408036334660891037 +16120349 18 18040433317162014269 +17093844 174 16370448856971631657 +1754911 235 18411705395913129596 +1818759 1 16917067789918538871 +18681886 176 17917703626594765715 +195137 175 18341337708782976641 +20105231 36 15985105219412032311 +20157964 124 17603304843769206122 +21049683 271 18343864433384567841 +21095086 128 13398628360109816253 +21150785 3 18411982468453233917 +21267235 1 10015588298589149682 +21344244 78 18115289087869857032 +22224240 67 17603586326476313858 +23576562 1 18198063783807937757 +246663 6 14045744824503744709 +24771293 8 18411707560318482269 +255183 451 18122348974533257086 +3009799 131 16298107579594638437 +328311 84 13686300170805077365 +335352 9 18201432602559184799 +34797466 226 16128654163584863176 +397638 26 13623533467650489465 +4073 2 18333737910013054219 +4093350 32 14851874842598400200 +4325135 7 18410293609786660286 +4340502 62 16660365874932833906 +4516262 110 17822866385597979772 +45377200 153 15051439570784357855 +5486654 2 18202565072948604711 +5758199 1 18202005408819205987 + +> +524.08 +29.3 +1.62 +1.17 +25.13 +0.08 +-0.1 +-5.28 +-6.75 +-0.96 +-0.03 +-1.02 +-0.15 +-2.4 + +> +1123.825 + +> +290.5 + +> +2 +5 +10 + +$$$$ +3344 + -OEChem-09031415243D + + 39 41 0 0 0 0 0 0 0999 V2000 + -3.3256 -0.9004 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1750 -2.0803 -0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1615 0.7724 -0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3184 0.1127 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0543 0.4893 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0571 0.5619 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4612 1.1574 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6717 0.0491 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0624 0.6200 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4172 1.0586 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1843 0.3108 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6683 -1.0525 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1622 0.5840 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5587 0.1329 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9521 -1.1611 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4266 1.0193 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2438 -1.5786 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7183 0.6017 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1268 -0.6973 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4137 -0.0445 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9720 1.5978 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4030 2.2432 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1048 0.9822 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0463 0.2042 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7124 -1.0316 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1285 -0.4309 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6720 1.1856 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5961 1.0638 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6113 2.0578 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1816 -0.7586 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5363 0.8431 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3237 0.2397 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8913 0.0645 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1722 1.6540 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2712 -1.8564 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1171 2.0322 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5618 -2.5901 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4059 1.2876 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1325 -1.0224 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 +M END +> +3344 + +> +0.6 + +> +1 +28 +18 +27 +3 +13 +24 +2 +14 +25 +29 +30 +23 +21 +6 +12 +17 +19 +10 +22 +9 +4 +26 +5 +11 +16 +20 +15 +8 +7 + +> +23 +1 -0.43 +10 0.3 +11 0.27 +12 0.78 +13 0.14 +14 -0.14 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +3 -0.81 +32 0.37 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.73 +5 0.28 +8 0.27 +9 0.27 + +> +4.6 + +> +6 +1 2 acceptor +1 3 cation +1 4 donor +5 1 4 5 10 12 rings +6 14 15 16 17 18 19 rings +6 3 5 6 7 8 9 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D1000000001 + +> +40.3465 + +> +30.454 + +> +10 15 16200421469521044546 +10366900 7 17385724699235018200 +10595046 47 18409450293311758648 +10670039 82 14563092456392070006 +10912923 1 18412831270050057824 +10968037 39 16588030120909987829 +11045515 52 18333731295193881164 +11089746 13 9583514305175265790 +11315181 36 18272936033097129281 +11524674 6 16774078488427066623 +12107183 9 17619352000695346248 +12236239 1 18202567276451294560 +12516196 113 18409448094425770168 +12596602 18 17989204858995483226 +13167823 11 18412542115397508434 +13288520 33 18412263948088739765 +13668630 136 18273220777214014694 +13675066 3 16057160609762718296 +1420 363 16950289494253078808 +14251718 22 18412265056063727576 +14461889 52 18268704095221470234 +14528608 73 18187085066110529930 +15348495 7 14979665641476276966 +15880784 105 18410857672205170040 +17834072 33 18410294718257494080 +17844677 252 18334862684480027628 +17857418 61 18408318878587819322 +17959699 21 7925908179926589926 +18222031 100 18040146344753778068 +19489759 90 17561083579729336737 +200 152 18408041809883434081 +20645477 70 18188771644308011090 +21150785 3 16950567722055256434 +21267235 1 18114186371890398907 +21637258 2 18059563733338573575 +220451 1 18411989048121442458 +221357 26 17967812730616812732 +22224240 67 13614526277470518647 +22950370 63 18411982451320986804 +23035841 295 18342177765250904827 +23402539 116 17821445751232524301 +23522609 53 18194994939486491368 +23536379 177 18410857637845613520 +23557571 272 16878225260496268732 +23559900 14 18269828869430467857 +26918003 58 17775566429424082113 +2838139 119 7781530178818582835 +2871803 45 17095522864659380106 +3004659 81 18408042884543110410 +34797466 226 13623825894593273146 +351380 3 18131630088898717158 +3545911 37 13542464255099989252 +4214541 1 18410855425837411017 +4325135 7 18040719177964712654 +465052 167 17988928881656123510 +5104073 3 17489870479119361667 +542803 24 18131915944779057944 +57483677 66 18411418410408741162 +7495541 125 18130504219162173408 + +> +369.31 +15.2 +1.42 +1.07 +7.19 +0.53 +-0.07 +4.39 +1.55 +-0.35 +0.21 +-0.51 +-0.13 +-0.85 + +> +782.628 + +> +206.8 + +> +2 +5 +10 + +$$$$ +3343 + -OEChem-09031415243D + + 43 44 0 1 0 0 0 0 0999 V2000 + -2.2513 0.8985 -2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0411 -2.8893 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4399 1.3542 1.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5613 -0.9925 1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2456 0.9866 -0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4535 0.3542 -0.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6984 1.0740 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9468 0.3654 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2136 1.0251 -0.7976 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4241 -1.1296 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9998 0.5208 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4649 0.3890 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5410 1.0516 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6283 -0.5075 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3777 1.1787 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6699 -0.9689 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8234 -1.5555 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5312 0.5923 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7433 0.5407 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8306 -1.0185 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3882 -0.4945 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7543 -0.7748 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4605 0.4449 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6462 2.1450 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7091 1.0263 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9886 -0.6856 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9492 0.4257 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2508 1.9813 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2021 2.0983 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6526 -1.6885 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3495 -1.6352 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2853 -1.2819 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0449 1.8561 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2083 -0.9182 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2100 2.2440 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9604 -1.5815 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4242 1.2743 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1669 0.9574 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3291 -1.8237 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6514 -1.2382 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2973 -3.2732 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1746 0.7867 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7993 -0.5138 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 37 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 41 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 42 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 43 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 20 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 21 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 22 40 1 0 0 0 0 +M END +> +3343 + +> +0.8 + +> +2 +20 +50 +78 +100 +82 +64 +129 +77 +46 +44 +43 +107 +80 +122 +30 +18 +85 +6 +75 +21 +124 +96 +104 +130 +118 +76 +59 +65 +40 +8 +32 +128 +42 +63 +25 +13 +22 +73 +120 +45 +108 +52 +60 +35 +74 +126 +51 +102 +84 +99 +28 +36 +70 +112 +101 +29 +49 +24 +105 +116 +72 +110 +98 +23 +12 +61 +91 +86 +54 +47 +69 +93 +111 +103 +26 +57 +10 +4 +117 +71 +16 +62 +127 +67 +66 +34 +55 +113 +123 +31 +88 +1 +68 +41 +53 +19 +39 +15 +33 +83 +94 +14 +38 +106 +92 +79 +109 +37 +121 +90 +7 +119 +9 +95 +81 +114 +17 +58 +125 +5 +48 +87 +27 +11 +115 +89 +97 +3 +56 + +> +33 +1 -0.68 +11 -0.14 +12 -0.14 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 0.08 +19 -0.15 +2 -0.53 +20 -0.15 +21 0.08 +22 -0.15 +28 0.36 +3 -0.53 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.4 +38 0.15 +39 0.15 +4 -0.53 +40 0.15 +41 0.45 +42 0.45 +43 0.45 +5 -0.9 +6 0.27 +7 0.14 +8 0.27 +9 0.42 + +> +6 + +> +9 +1 1 acceptor +1 1 donor +1 2 donor +1 3 donor +1 4 donor +1 5 cation +1 5 donor +6 11 13 14 19 20 21 rings +6 12 15 16 17 18 22 rings + +> +22 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +10 + +> +00000D0F00000002 + +> +50.6935 + +> +45.675 + +> +10 15 17418093256072226376 +10087517 78 11240008836505549843 +10319926 262 18201449077251956893 +106641 1 15482671312764127599 +11089746 13 10735875058672650998 +11315181 36 18411982494650273029 +11524674 6 18413108364213406535 +117890 112 13973963208137654564 +12166972 35 18040156223685357524 +12596602 18 18202001057790170402 +12616971 3 17894920658745232469 +13167372 99 16343708690543505928 +13533116 47 17060063593379009798 +13668630 136 14996005428168441264 +13862211 1 17822008730833887622 +1420 363 16950004733425952536 +14251764 18 18260830427988121718 +14528608 73 8574714589761244700 +14849402 71 18269273642097971592 +15048467 5 13542462068729390568 +15142383 8 17275385366034833792 +15183329 4 16515401880690763586 +15188451 53 18339356482928348327 +15326921 28 18050003290905252401 +15348495 7 18130786810429363528 +15716309 27 17967254195383044424 +17093844 174 17846776300382058201 +17349148 13 17095528387438761532 +17780758 139 18413672418204946753 +17844677 252 17967814942388034844 +17857418 61 17603861217473563026 +17913733 40 17275112720915226711 +18222031 100 16660358208226124524 +18927931 339 16660364775399716655 +20028762 73 18334011735310144842 +20281389 69 14979959159456447961 +21130935 74 18342458153664758266 +21150785 3 11530488826400508544 +21623969 137 17846500344285706110 +220451 1 18261116266071518702 +22061861 79 14345791660471709858 +22289505 5 10665225943884248574 +23035841 295 18186523197982471691 +23081809 10 18260555566459447285 +23198884 109 9871753490220719881 +23402539 116 16588021308038108005 +23516275 100 9222359876764211150 +23522609 53 17824576060405040189 +23559900 14 18268423719851709009 +2748736 6 12823297892447622074 +2767999 5 13326854422375091912 +29717793 49 15140676960870371814 +300161 21 14476957883238855516 +312425 54 18342462521313779747 +328310 630 13182732693027290466 +34797466 226 12252193969316073006 +351380 3 17385724703060201000 +3663271 9 18342458183549674832 +465052 167 17095527279906878574 +5104073 3 18339368585988063017 +5364581 5 17845084254707898225 +543368 44 11887957653245538499 +559249 180 18260267460960475631 +7495541 125 18409729607930605436 + +> +424.29 +20.33 +1.67 +1.32 +9.19 +0.83 +0.12 +3.84 +-9.28 +-2.11 +-0.1 +0.09 +-0.34 +-0.14 + +> +893.348 + +> +238.9 + +> +2 +5 +10 + +$$$$ +3342 + -OEChem-09031415243D + + 32 33 0 1 0 0 0 0 0999 V2000 + 1.4894 1.6930 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0718 -2.9992 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3316 -1.9213 1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7906 -0.6586 -0.3808 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9558 0.5466 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6071 0.5557 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8978 -1.0205 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5238 1.6650 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1736 1.6835 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3076 -1.8996 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7433 2.7927 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3946 2.8019 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2439 0.5724 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1204 -0.0032 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1017 0.0582 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8809 -1.1315 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8622 -1.0701 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7517 -1.6650 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8089 -0.4716 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1782 -0.3108 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1990 -0.1472 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9438 -1.3844 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6429 -1.8060 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5729 1.6750 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1854 3.6635 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2085 3.6831 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4671 0.4065 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1883 0.5202 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7988 -1.5917 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5404 -1.4855 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7435 -3.7829 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3447 -2.5429 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 12 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 32 1 0 0 0 0 +M END +> +3342 + +> +0.6 + +> +14 +96 +27 +23 +24 +95 +71 +47 +88 +63 +44 +83 +81 +41 +104 +77 +99 +32 +31 +46 +55 +90 +54 +62 +50 +6 +33 +86 +93 +66 +68 +100 +53 +67 +76 +16 +65 +38 +12 +9 +39 +101 +98 +73 +94 +70 +11 +82 +29 +87 +7 +60 +92 +8 +5 +61 +57 +40 +22 +17 +25 +84 +52 +89 +37 +85 +4 +28 +43 +103 +56 +69 +2 +78 +36 +59 +21 +18 +48 +97 +30 +80 +72 +34 +26 +102 +74 +49 +75 +51 +10 +64 +58 +91 +42 +20 +1 +45 +3 +19 +35 +13 +79 +15 + +> +27 +1 -0.17 +10 0.66 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +2 -0.65 +20 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.5 +32 0.15 +4 0.2 +5 -0.14 +6 -0.15 +8 -0.15 +9 0.08 + +> +4 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 7 hydrophobe +3 2 3 10 anion +6 13 14 15 16 17 18 rings +6 5 6 8 9 11 12 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D0E0000000E + +> +56.4184 + +> +35.581 + +> +10616163 171 18340213990286886742 +114674 6 17108192832866906483 +12346177 29 18200018530724598549 +12363563 72 18342734169331477263 +12553582 1 18409732850261213536 +12788726 201 18342465807138042241 +13140716 1 18342459244148302809 +13583140 156 13398369940053340029 +1420 336 18335702723720568474 +14251745 187 18199752449269528534 +15001771 113 18334861661713055145 +15279307 12 17971764276437740394 +15664445 248 16374933957710764815 +16752209 62 18191573165011440861 +16945 1 18057882437761722429 +18981168 100 9006792989516078056 +20291156 8 18337396036083475155 +20442098 301 18343301440301215638 +20645476 183 17969803885681188965 +20645477 70 17763457714348114527 +20681677 155 18195820574366459912 +21452121 199 18196360635864174065 +21634736 98 18260558839772983838 +21731516 1 18200312250647476871 +23184049 29 18411697711989763696 +232386 152 18339081493246733532 +23419403 2 17332180715892055812 +23526113 38 18049976052052589253 +23557571 272 18200863020443048608 +23559900 14 18342451530956894112 +23728640 28 18268153050263232739 +465052 167 17825136769097312521 +568465 68 17203040782250382438 +58807428 26 17694235369703073969 +6338986 31 18128800018882993797 +74978 22 18335422335544936132 +81228 2 18342450409622289825 +90525 40 17828206493338777952 +9709674 26 18271529680811476878 + +> +352.82 +6.53 +3.13 +1.26 +4.51 +0.18 +-0.22 +-3.58 +-0.69 +-2.89 +0.68 +0.16 +-0.38 +-0.69 + +> +757.158 + +> +194 + +> +2 +5 +10 + +$$$$ +3339 + -OEChem-09031415243D + + 46 47 0 0 0 0 0 0 0999 V2000 + -7.1677 -2.9104 -0.1781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2890 0.6715 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4499 -0.2834 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8903 0.3151 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5203 2.5472 0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1686 0.2339 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1323 1.2614 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6856 -1.1288 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5839 0.0898 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5884 -1.0379 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9909 0.8561 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0714 -0.1950 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5335 2.1038 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7171 1.2426 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4659 -1.3458 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1163 -2.3052 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2750 -0.0029 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8129 2.2960 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1213 1.4424 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1349 0.3522 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3669 -0.4604 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7952 0.2047 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3130 -1.4785 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7413 -0.8133 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0002 -1.6549 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1726 1.2877 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3420 2.2692 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8874 1.0426 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5689 -1.8294 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7314 -1.0794 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3976 -1.5805 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1741 -0.4267 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3950 -1.1659 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2203 2.9412 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9136 -1.9265 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7775 -0.4179 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3601 -1.9057 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4305 -2.8711 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5820 -2.0988 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9650 -2.9508 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9446 -0.8484 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1326 3.2772 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8342 -0.3261 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5965 0.8577 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5044 -2.1267 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2691 -0.9390 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 44 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 46 1 0 0 0 0 +M END +> +3339 + +> +0.8 + +> +7 +235 +238 +237 +29 +145 +37 +16 +64 +152 +114 +198 +186 +90 +94 +226 +207 +230 +206 +117 +217 +60 +91 +200 +106 +119 +73 +75 +248 +19 +190 +150 +166 +181 +135 +227 +144 +140 +163 +233 +72 +175 +24 +31 +52 +62 +65 +173 +11 +251 +105 +34 +77 +63 +222 +167 +40 +236 +86 +234 +28 +46 +69 +183 +202 +92 +203 +97 +189 +32 +95 +104 +131 +14 +9 +67 +8 +125 +88 +205 +85 +96 +45 +191 +6 +17 +134 +240 +249 +13 +241 +111 +54 +108 +20 +49 +12 +10 +246 +201 +165 +39 +76 +157 +107 +218 +192 +199 +245 +133 +172 +256 +130 +171 +113 +176 +215 +223 +3 +185 +242 +80 +155 +100 +188 +169 +30 +255 +137 +178 +182 +153 +126 +220 +253 +162 +174 +26 +35 +55 +225 +71 +149 +44 +78 +229 +127 +79 +68 +101 +89 +87 +254 +139 +70 +56 +138 +15 +99 +224 +57 +156 +129 +48 +193 +122 +219 +66 +187 +33 +180 +252 +38 +158 +168 +4 +231 +110 +132 +41 +61 +102 +210 +259 +196 +43 +151 +25 +211 +23 +257 +213 +184 +154 +146 +221 +59 +204 +1 +81 +51 +21 +258 +148 +42 +83 +84 +36 +179 +177 +141 +212 +123 +239 +250 +98 +53 +243 +124 +232 +118 +74 +164 +18 +58 +121 +109 +27 +216 +208 +22 +244 +115 +136 +93 +197 +159 +116 +47 +161 +160 +247 +228 +50 +170 +194 +82 +2 +214 +5 +112 +195 +143 +103 +120 +142 +128 +209 +147 + +> +29 +1 -0.18 +10 0.28 +11 0.08 +12 -0.15 +13 -0.15 +14 0.09 +17 -0.15 +18 -0.15 +19 0.4 +2 -0.36 +20 0.09 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 0.18 +3 -0.43 +33 0.15 +34 0.15 +4 -0.57 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +5 -0.57 +6 0.34 +9 0.66 + +> +7 + +> +7 +1 2 acceptor +1 4 acceptor +1 5 acceptor +3 10 15 16 hydrophobe +3 6 7 8 hydrophobe +6 11 12 13 14 17 18 rings +6 20 21 22 23 24 25 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D0B00000007 + +> +90.7993 + +> +35.528 + +> +10 15 14979954778832717514 +10066227 112 8070029973430103207 +10554248 39 8934733132310376080 +11315181 36 18334296466008702693 +11545043 162 18202280269061159689 +11646440 116 16630524029874799562 +12166972 35 18113339747167170853 +12236239 1 18186805764371745900 +12293681 160 11674876688680269724 +12596602 18 17917991646859088162 +12760667 363 18335987545389295867 +13288520 33 18407760326955157189 +13668630 136 17895192229506460443 +13782708 43 18342741767682459670 +13862211 1 18410576201491849519 +14211702 104 18339651048728390118 +14251764 18 17632292402498916988 +14556957 393 15357988798001793798 +14849402 71 15769197479898922626 +14931854 50 17749380495390133091 +15064986 266 17458635536393064893 +15183329 4 15502364634931533427 +15188451 53 18410290319751975529 +15510800 12 18114189683062920939 +1577012 14 18260559892114318412 +17349148 13 18335710463721173021 +18222031 100 18186517734784577917 +18927931 339 18343306955382251717 +20028762 73 18342459265697453598 +2026 5 18187079542530484635 +20281389 69 10519985954516112575 +20526848 3 10303816492364900554 +20621476 66 9871750204169785819 +21033650 10 15792001243869910965 +21054139 6 18113336388761065042 +21130935 74 18271805650046594698 +21267235 1 18412548720925146126 +21298829 104 9079125466146826859 +21307412 95 17677609943070956427 +21424621 283 10663820788612291372 +21585483 132 17750221527154144994 +21637258 2 18113333098931959144 +21682296 61 18413393120370596727 +21756936 100 11815889063975723917 +2303208 19 17417541219994740492 +23081809 10 18260277321789006892 +23389318 12 18041002869360819406 +23522609 53 18122662471699618504 +23559900 14 17896321496852467825 +23569943 247 17759522167607640002 +25122255 55 18335710450630757131 +270888 7 9367358024420804611 +3004659 81 17603300474953983617 +312425 54 17417544531351416747 +3383291 50 18408039636746917347 +392239 28 16128656388214418003 +4015057 19 17241061979806420348 +465052 167 18272091621204685236 +5104073 3 17702955699232797570 +559249 180 18335419046185179501 +5718773 13 18339078311082519151 +59682541 35 18272076198963777130 +59682541 52 13984651526496091664 +6328613 192 8502367836792086198 +636775 8 18340496591035672190 +6431902 208 18410013221742994219 +7495541 125 18201719553060398752 +7970288 3 18410855477546057527 +9953998 17 16487254387594447479 +9996256 80 18341894069823802090 + +> +492.88 +19.97 +2.5 +1.18 +8.44 +0.19 +-0.06 +17.6 +-1.52 +-2.09 +-0.24 +0.22 +0.1 +-0.35 + +> +1037.515 + +> +279.9 + +> +2 +5 +10 + +$$$$ +3335 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + 2.6782 2.1539 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9721 -0.5121 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3067 -2.0593 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8345 0.6940 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8643 0.1590 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2751 -0.1805 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2986 0.9851 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2838 -0.1216 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4228 -0.6190 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0468 1.7509 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9454 -0.8902 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4151 1.4796 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7266 0.2846 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9651 -0.2680 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9708 -0.2465 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3334 -0.5388 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3392 -0.5174 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6698 -0.8902 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0204 -0.6636 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1049 -0.7721 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0873 -0.8049 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1001 -1.4650 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2816 2.7854 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2794 -1.9252 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1183 2.3093 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9185 0.8761 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9392 0.9033 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 -0.1739 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4551 -0.1356 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8640 -0.6527 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8743 -0.6146 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0857 -0.8746 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5773 -1.2841 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 18 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 8 14 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 31 1 0 0 0 0 + 19 32 1 0 0 0 0 +M END +> +3335 + +> +0.8 + +> +1 +15 +11 +12 +8 +3 +9 +13 +14 +4 +7 +17 +10 +5 +2 +16 +6 + +> +27 +1 -0.57 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.06 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.66 +19 -0.15 +2 -0.65 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.5 +4 0.09 +6 0.06 +7 0.42 +9 -0.15 + +> +5 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 acceptor +3 2 3 18 anion +6 4 5 9 10 11 12 rings +6 8 14 15 16 17 19 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000D0700000001 + +> +52.2857 + +> +30.505 + +> +10 15 12823286918880144166 +106641 1 16845563249997227770 +10912923 1 17489310844907254177 +11315181 36 17385730196486980861 +12236239 1 17918274277234553329 +12555020 224 18408879668278380695 +12596602 18 16200429170060068794 +12616971 3 18131072666657922157 +12670543 26 18114173108313912341 +12760667 363 18412545392330753424 +13288520 33 18412544310531874693 +13403585 85 15051735278876511187 +13533116 47 18273495698023113384 +13551218 46 18130227060490796054 +13685833 64 18408044017844627938 +13760787 5 18339363062718083821 +13862211 1 18413106164730708295 +13955234 65 18268428113308204856 +1420 363 18259989270731809314 +14251764 18 17846216679054742952 +14350574 20 18260267451705954780 +15048467 5 10737282441808639215 +15183329 4 16298381336367516084 +15188451 53 16343408605747600637 +15348495 7 14045728357615300574 +17834072 8 17821725043980687535 +17834076 25 10881400937104108918 +17857418 61 18201717353556867998 +17862501 102 17847063293954037177 +17870717 6 17022621983852456731 +1813 80 18341909475507665444 +18222031 100 18410283722956762472 +19141452 34 18059855103376764862 +19489759 90 16370724820766732023 +19784866 140 18187361008626031696 +200 152 18343580741929730201 +20645477 70 18334011713776409032 +21150785 3 16226053305592947054 +21236236 1 18339080389477418793 +21267235 1 18409735062074444859 +21682296 61 18339647737086922150 +22224240 67 17489862748943378918 +2297311 6 16660082213917619197 +23175994 123 18113620118775083957 +23198884 109 14345793837904071252 +23402539 116 18060699481410266405 +23522609 53 18127442070367973776 +23559900 14 17749107837147473784 +2767999 5 8790882973839112270 +2916195 48 11600005440371333267 +3004659 81 17967532376990114732 +335352 9 18410574002827173431 +345986 75 18059003970145398082 +34797466 226 16443356415313295349 +351380 3 18413386531890732102 +465052 167 18411705395934215198 +5104073 3 17346037913035174307 +559249 180 18060134358783655439 +59682541 35 18271516581852015682 +59755656 215 17821725018258759579 + +> +373.4 +15.61 +1.51 +0.92 +10.48 +0.41 +0 +-7.14 +0 +1.59 +-0.01 +-1.5 +-0.11 +-0.01 + +> +801.524 + +> +205.8 + +> +2 +5 +10 + +$$$$ +3334 + -OEChem-09031415243D + + 34 36 0 0 0 0 0 0 0999 V2000 + -3.4190 -1.6862 -0.8262 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8211 1.5350 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2130 -0.3403 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3744 0.5256 -0.9304 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3370 -0.9510 0.4234 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6782 0.8495 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3859 -0.3646 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0116 -1.2763 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9608 -0.4480 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6890 -1.5139 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5203 0.1331 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2648 -2.3408 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0892 -2.4445 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0758 -0.1446 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9552 0.1682 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7063 0.7403 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4680 1.3722 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2191 1.9442 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9223 0.5830 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0999 2.2601 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1537 1.3992 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4037 0.2831 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2741 1.3289 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7218 -3.0689 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6651 -3.2697 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6229 1.6670 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4725 -0.5111 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8076 0.5110 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3766 1.6177 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7110 2.6359 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4994 3.1974 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1512 1.4674 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7550 2.2191 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5889 0.4507 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 13 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 28 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 30 1 0 0 0 0 + 20 31 1 0 0 0 0 + 21 32 1 0 0 0 0 + 21 33 1 0 0 0 0 + 21 34 1 0 0 0 0 +M END +> +3334 + +> +0.8 + +> +1 +14 +10 +20 +18 +17 +13 +5 +2 +11 +6 +4 +19 +9 +3 +15 +12 +16 +7 +8 + +> +31 +1 -0.2 +10 0.1 +11 0.25 +12 -0.15 +13 -0.15 +14 0.1 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.78 +2 -0.43 +20 -0.15 +21 0.28 +22 0.15 +23 0.27 +24 0.15 +25 0.15 +26 0.37 +27 0.15 +28 0.15 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +4 0.03 +5 -0.57 +6 -0.49 +7 -0.15 +8 0.23 +9 -0.15 + +> +5 + +> +6 +1 3 acceptor +1 4 donor +1 6 donor +5 4 5 7 8 11 rings +6 14 15 16 17 18 20 rings +6 7 8 9 10 12 13 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +00000D0600000001 + +> +44.7498 + +> +30.589 + +> +10 15 18113343007358253225 +10042902 136 11314609643919565777 +10382601 240 17895471410722897355 +105312 117 17275108344548618069 +10906281 52 18041572433542894286 +11089746 13 18060129955930408792 +11135609 201 18130519522647718353 +11640471 11 18127970811739519863 +12390115 104 18410302418870280703 +12403259 118 17385452024804254061 +12422481 6 17385721361828813950 +12596602 18 17821729433553471841 +13073987 5 18408322220019985402 +13583140 156 15068607319027361039 +13631057 29 18340761667917040615 +13782708 43 7853586690798747124 +14251764 38 17986104334446850472 +14466204 15 18408601465692112152 +14576447 43 10663816364727495452 +14739800 52 17916281910198434626 +14790565 3 18261114118767511452 +14950920 106 15140972780811478661 +15183329 4 16988567875024813812 +15188451 53 15141261957307882825 +15209294 21 18409165515225460231 +15415430 10 9151173160194933991 +167882 2 17417260822770498286 +17780758 139 13190335760583933741 +18222031 100 10231753358072290614 +193927 3 8142079896967365097 +19784866 240 9583511023952062059 +20281389 69 18411136952638442448 +20621476 66 18409171030375113324 +20739085 24 17750523879380590510 +21033648 29 16951409802872047341 +21713013 43 13038602026764953421 +21756936 100 18341896316118052111 +22393880 68 12463284748931267315 +23379529 103 10158821695562239757 +23402539 116 18340761628549561446 +23559900 14 18131639967714096166 +270888 7 18200036115091205425 +2838139 119 17775564238854079120 +2916195 48 18342736359933401568 +293599 30 18409730664228445918 +314194 84 9655571937488117420 +328310 18 16200165270067817921 +351380 3 9007054669352608973 +397830 11 13479421629770190660 +441001 317 18060137656648391497 +46194498 28 14044866306460743315 +5104073 3 17895464951761465058 +6327066 14 18340764837428649949 +6328613 192 18337393854958117764 +636775 72 18270113669108160664 +6431902 208 9511462225422314813 +7062679 6 18411704296232774308 +7226269 152 18343585144229335728 +7808743 9 18273215258091154105 +7970288 3 8646472017389255065 + +> +409.34 +15.05 +2.41 +1.15 +18.77 +0.42 +-0.16 +-13.04 +-1.28 +-1.81 +-0.39 +-1.18 +-0.13 +-0.93 + +> +877.279 + +> +227.4 + +> +2 +5 +10 + +$$$$ +3333 + -OEChem-09031415243D + + 44 45 0 1 0 0 0 0 0999 V2000 + 0.4997 -2.0723 2.1072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1090 -4.3137 0.4607 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5465 1.3336 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4023 -0.5967 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6582 2.0032 2.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9150 -1.7309 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5056 2.5531 -0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4877 0.2730 0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2730 1.6000 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9143 0.3593 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2724 -0.8085 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2487 2.6577 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3462 1.4596 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5591 1.6780 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4283 3.9880 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7057 1.6260 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7942 -0.7906 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7658 -1.9224 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4724 -0.6648 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4662 -2.9020 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1728 -1.6443 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6696 -2.7629 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8679 1.3608 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2973 -1.6391 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8561 0.9557 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6042 0.0936 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8625 3.3621 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1735 4.7858 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5455 4.2024 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4224 4.0303 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2338 2.4660 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3364 0.7391 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6074 1.8293 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0993 0.1940 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3316 -1.5360 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2132 -3.5162 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0967 2.3730 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9276 0.6610 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7549 -2.5836 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1115 -1.7391 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7215 -1.3676 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8790 0.9641 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6273 -0.0476 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7954 1.6357 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 17 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 2 0 0 0 0 + 11 19 1 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 34 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 25 44 1 0 0 0 0 +M END +> +3333 + +> +0.8 + +> +1 +29 +27 +26 +25 +32 +21 +31 +9 +18 +11 +22 +30 +12 +19 +10 +28 +15 +16 +23 +14 +7 +24 +20 +13 +17 +3 +8 +4 +6 +5 +2 + +> +28 +1 -0.18 +10 -0.12 +11 -0.14 +12 -0.04 +13 -0.04 +14 0.71 +15 0.14 +16 0.14 +17 0.71 +18 0.18 +19 -0.15 +2 -0.18 +20 0.18 +21 -0.15 +22 -0.15 +23 0.28 +24 0.28 +27 0.4 +3 -0.43 +34 0.15 +35 0.15 +36 0.15 +4 -0.43 +5 -0.57 +6 -0.57 +7 -0.6 +8 0.42 +9 -0.12 + +> +6.4 + +> +6 +1 5 acceptor +1 6 acceptor +1 7 cation +1 7 donor +6 11 18 19 20 21 22 rings +6 7 8 9 10 12 13 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000D0500000001 + +> +65.3098 + +> +30.446 + +> +1100329 8 17331679046816564720 +11578080 2 17098886145768540022 +11640471 11 16171744775506167668 +12035758 1 18123203547773796810 +12035759 4 17627469978215685014 +12293681 25 18260258647608781367 +13140716 1 17905900519336086611 +13149001 5 17762046645180588013 +14223421 5 18265333915244995318 +16945 1 17973145503470854601 +19591789 44 18339916138625905642 +20028762 73 17839469130345399959 +20600515 1 16752650913571726776 +20739085 24 17899997207337423777 +20905425 154 18268703918631957764 +22182313 1 18408891707282324765 +23419403 2 17551566297105283202 +23559900 14 17977653213377048642 +2748010 2 18410010992802283989 +465052 167 17826240871728148955 +5265222 85 18340473570427450240 +57527452 28 14537465464499802764 +5845 1 15909659832143255395 +59755656 215 18411980299816476751 + +> +489.77 +5.9 +4.75 +1.87 +1.13 +0 +-0.04 +-0.44 +-0.43 +-2.45 +-0.35 +-0.07 +-0.76 +1.95 + +> +1017.909 + +> +282.5 + +> +2 +5 +10 + +$$$$ +3332 + -OEChem-09031415243D + + 28 29 0 0 0 0 0 0 0999 V2000 + 5.6472 -0.2247 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8285 -1.5816 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7253 0.2227 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0360 0.6202 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1574 0.0159 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0342 0.3365 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0359 0.3077 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3465 0.5351 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3448 0.5063 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5121 0.8330 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0203 1.1120 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6753 -1.2791 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4008 0.9129 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0560 -1.4781 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9187 -0.3821 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3087 -0.4567 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5562 0.2720 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5593 0.2204 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8736 0.6201 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8706 0.5687 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8046 1.4045 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8035 1.4249 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6333 2.1283 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0171 -2.1447 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0727 1.7662 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4594 -2.4865 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9936 -0.5371 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1624 -1.0594 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 11 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 +M END +> +3332 + +> +0.6 + +> +1 +5 +6 +4 +3 +2 + +> +24 +1 -0.65 +10 0.2 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.66 +17 0.15 +18 0.15 +19 0.15 +2 -0.57 +20 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.5 +4 -0.14 +6 -0.15 +7 -0.15 +8 -0.15 +9 -0.15 + +> +3 + +> +5 +1 1 acceptor +1 2 acceptor +3 1 2 16 anion +6 3 4 6 7 8 9 rings +6 5 11 12 13 14 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000D0400000001 + +> +43.9139 + +> +25.43 + +> +10465860 250 17917992771765953353 +106641 1 15697707216428232314 +11128504 68 16588032320466136622 +11796584 16 18343303660493969719 +12107183 9 17762339111210497216 +12236239 1 17821730555072581333 +124424 183 17846777412398844593 +13140716 1 15553588759692015830 +13167823 11 18410011048093780070 +13288520 33 18409450284341743191 +13675066 3 17704066296418856828 +13760787 19 18343303703796479510 +13760787 5 16630240389749521448 +14251731 8 18343302552375991853 +14911166 2 15791731918869915536 +14993402 34 16805320015485490577 +15653759 3 18202560713551251897 +15788980 27 17561081405990497213 +15848702 151 18114181912838665342 +16945 1 15719386261064448876 +17834072 33 18334017228635990044 +1813 80 17095528361711286094 +18186145 218 16153707673477948485 +19026448 4 18341325673456152232 +19026448 5 18408610287517904540 +19784866 240 18269563758595574838 +200 152 18413671313991987954 +20279233 1 17418100931621746733 +204376 136 15338835395476354156 +20645477 70 18412827954541176302 +21267235 1 17967821574207292899 +22485316 2 18341891909159560746 +22854114 59 13830134987795194194 +23402539 116 18272928315579078965 +23402655 69 15574978573432032095 +23536379 177 18408041797304461280 +23557571 272 18343304730194066365 +23559900 14 18341044211422404856 +26918003 58 17989207044606465154 +29717793 49 18113896100514769679 +4072396 5 16630525077155696926 +42 15 18412263938823604479 +4214541 1 18410855447549468361 +465052 167 17632581582214518278 +4990 188 17458064854643936106 +5104073 3 18341332270546810777 +573450 72 18411133624043790059 +633830 44 16732706064316484981 +7495541 125 17774158040896657073 +77779 3 18410293631229932457 +9971528 1 17749107824753254148 +9981440 41 16888092586634183053 + +> +317.53 +10.52 +1.25 +0.98 +3.48 +0.33 +-0.01 +2.3 +0.06 +-0.51 +0 +0.26 +-0.15 +-0.02 + +> +684.932 + +> +174.6 + +> +2 +5 +10 + +$$$$ +3326 + -OEChem-09031415243D + + 59 61 0 1 0 0 0 0 0999 V2000 + -3.1581 0.5885 1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2218 1.9530 -1.7582 N 0 0 2 0 0 0 0 0 0 0 0 0 + -1.2454 0.4617 -1.1891 N 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1160 -0.1790 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9455 1.7121 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0027 2.6330 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6274 1.9550 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8898 1.3405 -0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6746 3.1228 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4380 0.7241 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0907 0.5083 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 2.4521 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1289 2.8837 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0866 3.7139 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1959 2.7554 2.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4753 0.2989 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3281 -1.5802 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5273 -0.5527 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3970 -2.1239 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4704 -2.4293 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4791 -0.2415 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9684 -1.8185 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6062 -3.5031 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6796 -3.8083 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8827 -1.2220 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3718 -2.7989 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7475 -4.3451 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3290 -2.5006 1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1883 3.5476 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5100 2.9856 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2194 0.6514 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0102 3.9096 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9582 1.1422 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8423 0.0011 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4842 3.0892 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1108 3.0845 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6911 1.9945 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0517 2.4142 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3764 3.7796 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6389 3.2430 -3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8070 3.0395 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4548 3.9535 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0834 4.6438 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2025 2.2938 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8754 2.0649 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1225 3.6555 3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5253 0.3050 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1002 1.1134 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9884 -0.6334 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1041 -1.5012 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6086 -2.0540 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9195 0.7497 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2198 -2.0597 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4412 -3.9211 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0068 -4.4651 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6285 -0.9899 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9397 -3.7942 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9101 -5.4189 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6430 -3.2640 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 32 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 16 49 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 20 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 51 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 53 1 0 0 0 0 + 23 27 2 0 0 0 0 + 23 54 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 28 2 0 0 0 0 + 25 56 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 +M END +> +3326 + +> +0.8 + +> +6 +68 +21 +155 +74 +125 +82 +19 +84 +139 +114 +101 +121 +147 +136 +109 +14 +145 +18 +25 +163 +123 +86 +141 +34 +94 +49 +51 +65 +91 +61 +156 +32 +69 +60 +98 +7 +28 +162 +48 +56 +120 +124 +110 +39 +102 +134 +129 +151 +2 +160 +158 +57 +77 +23 +166 +107 +127 +83 +119 +93 +143 +92 +31 +89 +157 +159 +10 +76 +88 +54 +122 +80 +66 +130 +36 +100 +16 +128 +79 +97 +29 +43 +90 +150 +142 +71 +73 +115 +62 +131 +46 +78 +81 +33 +95 +42 +164 +99 +75 +103 +40 +37 +1 +138 +27 +133 +45 +52 +146 +149 +148 +30 +53 +132 +135 +44 +126 +140 +152 +22 +111 +59 +12 +104 +137 +106 +67 +9 +8 +112 +165 +87 +58 +113 +154 +105 +64 +161 +11 +13 +5 +153 +118 +55 +85 +41 +24 +117 +144 +72 +116 +15 +38 +96 +3 +50 +20 +47 +108 +70 +4 +63 +26 +17 +35 + +> +35 +1 -0.57 +10 0.62 +11 0.14 +13 0.27 +16 0.37 +17 0.12 +18 -0.14 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +3 -0.49 +4 -0.16 +5 -0.04 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +55 0.15 +56 0.15 +57 0.15 +58 0.15 +59 0.15 +6 0.41 +7 -0.12 +8 0.27 +9 0.14 + +> +7 + +> +6 +1 1 acceptor +1 2 cation +3 9 14 15 hydrophobe +5 3 4 5 7 10 rings +6 17 19 20 23 24 27 rings +6 18 21 22 25 26 28 rings + +> +28 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000CFE00000006 + +> +94.0861 + +> +30.446 + +> +10928967 22 17969788463028837218 +11070050 100 16694470375931091009 +114674 6 16827842699716882771 +11552529 35 18341879784952525346 +11578080 2 17832689550844856765 +12160290 23 17774182135975105989 +12539773 59 18192144889255624432 +12553582 1 17697051584085280735 +12788726 201 18197236920856244451 +13004483 165 18339924926223977995 +13009979 54 18339082696016846346 +14178342 30 18412543189561481458 +14705955 166 16843902866467922760 +14787075 74 17047122666983253836 +14950920 106 18198884960791798578 +15274700 34 18190481393621712337 +15475509 35 17253161233972230363 +15475509 8 11675468235401972161 +16110190 28 18120096083533614818 +17138139 8 17187016825978064326 +19319366 153 17398395707245661862 +20764821 26 16393235474314901450 +20775530 9 18263352767212195762 +21421861 104 18048057421278848431 +23598288 3 18201721816096278751 +345986 75 18267313203900431987 +35225 105 17703518696362040371 +392239 28 17625526162486898032 +463206 1 17833836353692753794 +56638632 10 16828391845303127690 +56638632 33 17974836578061569683 +7097593 13 18336838506653140124 + +> +555.41 +7.97 +5.9 +2.25 +7.81 +2.28 +0.12 +5.85 +-3.77 +-4.68 +-0.83 +0.22 +-1.88 +-3.42 + +> +1174.767 + +> +312.5 + +> +2 +5 +10 + +$$$$ +3308 + -OEChem-09031415243D + + 42 44 0 1 0 0 0 0 0999 V2000 + -2.4010 1.1785 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1917 -2.1084 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7322 0.0319 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6384 -0.8171 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7856 -0.0799 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.3129 0.1487 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3135 1.3762 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4678 2.6270 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0809 -1.0562 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4194 -0.5850 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7040 1.1531 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9436 2.3420 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8811 -0.2316 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1375 -0.8192 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5288 -0.5458 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8348 1.9886 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8974 -0.8067 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3319 -2.2953 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2435 0.0303 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0968 1.4128 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5800 -2.9440 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0912 3.4254 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3733 2.9564 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1612 -1.1796 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6660 -2.0499 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9401 -1.5198 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2899 0.1187 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1083 2.2118 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5573 3.1895 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4596 -1.8113 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9373 0.4329 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4370 -0.4772 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8004 -1.2396 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7363 3.0682 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1744 -2.5162 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4557 -2.7599 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2399 -0.3822 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9719 2.0532 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7354 -2.7794 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7174 -4.0236 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4780 -2.5357 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1509 -2.2910 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 42 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 34 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 +M END +> +3308 + +> +0.8 + +> +1 +3 +5 +8 +10 +9 +6 +2 +4 +7 + +> +22 +1 -0.56 +10 0.06 +12 0.28 +13 -0.15 +14 -0.14 +16 -0.15 +17 0.66 +18 0.14 +19 -0.15 +2 -0.65 +20 -0.15 +3 -0.57 +30 0.27 +34 0.15 +37 0.15 +38 0.15 +4 0.03 +42 0.5 +5 0.46 +6 -0.33 +7 -0.18 +8 0.18 + +> +4.8 + +> +11 +1 1 acceptor +1 15 hydrophobe +1 2 acceptor +1 21 hydrophobe +1 3 acceptor +1 4 cation +1 4 donor +3 2 3 17 anion +5 4 6 7 11 13 rings +6 1 5 6 7 8 12 rings +6 11 13 14 16 19 20 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000CEC00000001 + +> +41.7456 + +> +56.06 + +> +10967382 1 18410007780114096408 +1100329 8 14373674614017037555 +11552529 35 17915746577291394947 +11578080 2 17096634432107596572 +12236239 1 17774722073408677047 +12403814 3 18273209811829964393 +12553582 1 18341322375395717150 +12633257 1 16343694422419607178 +12892183 10 18200886170311343457 +13140716 1 18122900937495260848 +13296908 3 18334573499809627970 +13544653 18 18041286560039696059 +13583140 156 18129663144417172275 +14223421 5 18408885114206766968 +14252887 29 18336837467133839818 +14787075 74 17824546498371026568 +14790565 3 17832436658132000612 +15375462 189 18130785706696679800 +15422964 175 18334016128723227555 +16945 1 18339630265645018288 +17492 89 18338233765413287682 +1813 80 16805331028335655423 +18186145 218 17531522075718695866 +20261772 1 18131351946441919413 +20600515 1 16878515664551803043 +20645477 70 18339063935125145526 +20681651 13 17059469920733066518 +21267235 1 18409736149355253154 +21279426 13 18189610554489533637 +22112679 90 17487052521091123957 +221490 88 18338518526456275818 +2334 1 18338790122918489344 +23557571 272 16732975427606714524 +23559900 14 18335415704310311160 +23566358 27 18412832408401007622 +26918003 58 18114174267765262545 +2748010 2 18267291037843092948 +45790113 50 18408327670084979565 +5104073 3 18338791218140587952 +7364860 26 18343014464025351632 +9709674 26 18337948974642027444 + +> +409.58 +8.17 +2.78 +1.32 +0.3 +0.09 +-0.86 +3.21 +2.42 +-1.56 +-0.12 +1.23 +0.64 +0.73 + +> +886.434 + +> +225.4 + +> +2 +5 +10 + +$$$$ +3306 + -OEChem-09031415243D + + 28 28 0 1 0 0 0 0 0999 V2000 + 0.8800 0.6791 1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1250 -2.2169 0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0452 0.1857 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6856 0.8355 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6513 -0.0974 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7422 0.5567 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9397 -0.7199 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2718 -0.7155 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5481 1.5683 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6075 -0.9760 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8835 1.3078 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3898 -0.4430 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4134 0.0358 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9320 1.8780 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4892 0.0099 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4469 -1.1406 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2673 1.1511 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7138 -1.7585 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8068 -0.6206 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6618 -1.5113 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1506 2.5647 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8222 0.8382 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5110 2.0954 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6769 0.5745 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5750 -0.5615 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0443 -1.1398 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4555 -0.1541 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0603 -2.2180 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 +M END +> +3306 + +> +0.6 + +> +1 +47 +38 +13 +35 +42 +17 +36 +7 +53 +15 +48 +11 +39 +31 +43 +5 +44 +26 +19 +45 +6 +23 +12 +33 +10 +50 +27 +18 +41 +29 +51 +20 +37 +2 +28 +55 +49 +14 +8 +52 +54 +3 +25 +40 +30 +34 +9 +22 +24 +21 +46 +16 +4 +32 + +> +19 +1 -0.68 +10 0.08 +11 -0.15 +13 -0.15 +17 0.36 +2 -0.53 +20 0.15 +21 0.15 +22 0.4 +23 0.15 +27 0.15 +28 0.45 +3 -0.9 +4 0.42 +5 0.27 +6 -0.14 +7 0.27 +8 -0.15 +9 -0.15 + +> +4 + +> +6 +1 1 acceptor +1 1 donor +1 2 donor +1 3 cation +1 3 donor +6 6 8 9 10 11 13 rings + +> +13 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000CEA00000001 + +> +19.7919 + +> +30.448 + +> +10465860 250 18131346380686621328 +11127187 94 18335419075859593239 +11543360 7 18187654626118911812 +12186901 62 18187079529792223125 +12932764 1 17313652806976622565 +13024252 1 15936415533320248137 +14911166 2 18335691729195173469 +15219456 202 18201429345871720056 +16945 1 18189314862986320185 +17870717 6 18340500958531810246 +18186145 218 15647058200483390052 +1986462 14 18334859407113363006 +200 152 17203604861373981820 +20201158 50 18130508552383274366 +20281407 28 18343022207128771290 +20300324 65 18041002847242579844 +20325693 3 18259989249420340895 +20432913 95 16415762999021084214 +20645476 183 17240477005703219123 +20645477 56 18262237707728897061 +20711985 327 15051728699060492560 +20871998 22 17975978988328456843 +20871999 31 18186795881583140277 +21061003 4 17346882260080634824 +21119208 17 17967534553974057620 +21499 59 14923946747561861576 +22094290 60 18334013891003172308 +22485316 2 18409165489925154838 +22959321 105 18410862057862657844 +23175994 123 17632581543391111424 +23402539 116 16732702732001988710 +23403322 49 18271528615511972254 +23557571 272 18342179912777192756 +23559900 14 18340481172044452602 +2748010 2 17973707363014272517 +53748568 43 17240474789167557761 +573450 72 18041267778274109874 + +> +250.81 +8.29 +1.51 +0.96 +11.48 +0.39 +-0.32 +2.25 +2.25 +-1.72 +0.02 +0.19 +-0.18 +0.62 + +> +504.404 + +> +147.9 + +> +2 +5 +10 + +$$$$ +3292 + -OEChem-09031415243D + + 27 28 0 1 0 0 0 0 0999 V2000 + 0.7868 1.2933 1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6856 -1.6983 -1.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0686 0.0195 0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6328 -1.6500 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0582 -0.8016 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9611 0.3138 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3476 -0.3041 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8973 -1.1635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2587 0.8416 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5448 -0.9481 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3731 0.8114 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1487 1.8555 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7559 -0.4809 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5842 1.2787 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7756 0.6327 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1678 -1.3407 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2563 -2.5217 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3985 1.3625 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1240 0.1935 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5436 -1.8177 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4650 1.3292 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0137 1.3609 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2931 2.5214 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0541 2.4679 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6836 -0.9844 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5994 2.1429 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7185 0.9956 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 8 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 16 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 +M END +> +3292 + +> +0.6 + +> +2 +1 +3 +4 + +> +20 +1 -0.57 +10 -0.15 +11 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +17 0.37 +2 -0.57 +20 0.15 +21 0.15 +25 0.15 +26 0.15 +27 0.15 +3 -0.42 +4 -0.73 +5 0.5 +6 0.57 +7 -0.14 +8 0.69 +9 0.3 + +> +2.6 + +> +5 +1 1 acceptor +1 2 acceptor +1 4 donor +5 3 4 5 6 8 rings +6 7 10 11 13 14 15 rings + +> +15 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000CDC00000002 + +> +25.1081 + +> +25.371 + +> +10498660 4 17895185572465407797 +10608611 8 18260261919730126845 +107287 299 18343018917141604955 +10871710 139 16026781451633495796 +11031198 65 18273494597846561228 +11715629 250 17822286868916376253 +12932764 1 16343979196015285475 +13764800 53 17313395487307207665 +15219456 202 18409450275862688727 +15775835 57 18131066073497864687 +16945 1 18119533137025516442 +18186145 218 18336554810830093266 +19422 9 17632302233336257071 +20281407 28 11600008772991505452 +20361792 2 16558743473474042009 +20645477 70 18131069282086822487 +20671657 53 18125449605301090246 +21947302 44 18333734606876403580 +22802520 49 18191030010356272711 +23114952 82 18339092488310088726 +23402539 116 18042111197765266798 +23557571 272 17896617256351977723 +23559900 14 18261104124067396530 +25 1 18202002174429003888 +474 4 16009599117121897820 +7364860 26 17532919524468949338 +77492 1 15913608367577392691 +8030462 33 17489871522590601163 + +> +286.99 +6.28 +1.72 +1.19 +1.71 +0.19 +-0.21 +1.65 +1.43 +-0.75 +0.46 +-0.49 +0.06 +0.76 + +> +612.218 + +> +161.4 + +> +2 +5 +10 + +$$$$ +3291 + -OEChem-09031415243D + + 21 21 0 1 0 0 0 0 0999 V2000 + -0.2044 2.3355 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7476 -1.1847 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5193 0.7842 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6408 -0.0217 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.3306 -1.2026 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8236 -0.1142 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2108 1.1937 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1271 0.0842 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6909 -0.5707 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7032 -1.3038 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1600 -1.7567 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3073 -1.9007 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4654 -0.1952 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4281 0.8007 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8717 0.8810 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5675 -0.8506 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2985 0.3298 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2907 1.4269 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1439 -2.2432 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2326 -1.1765 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4705 -1.4124 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 9 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 +M END +> +3291 + +> +0.4 + +> +2 +4 +3 +5 +1 +6 + +> +8 +1 -0.57 +18 0.37 +2 -0.57 +3 -0.49 +4 0.06 +5 0.06 +7 0.57 +9 0.57 + +> +1.6 + +> +5 +1 1 acceptor +1 10 hydrophobe +1 2 acceptor +1 3 donor +5 3 4 5 7 9 rings + +> +10 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +00000CDB00000002 + +> +20.9518 + +> +25.371 + +> +12423570 1 13661693208028767385 +13024252 1 17314527927948023394 +137420 1 14255406538933259141 +14128692 85 18129093588403395743 +16945 1 18120924014955490501 +18185500 45 18343020020890281807 +20653085 51 13623822570156691230 +21040471 1 17041757067508791701 +23552333 60 17986960854204658891 +23552423 10 18260831453889459878 +241688 4 18411698764103504304 +29004967 10 18337386149137234163 +5084963 1 18201997686267430554 +528886 8 18338504249573390775 + +> +189.08 +3.03 +1.7 +0.98 +0.12 +0.72 +-0.44 +-1.66 +0.49 +-0.26 +0.23 +0.47 +0.06 +-0.17 + +> +385.305 + +> +112.4 + +> +2 +5 +10 + +$$$$ +3290 + -OEChem-09031415243D + + 46 48 0 1 0 0 0 0 0999 V2000 + 3.0189 0.6105 -1.1740 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2584 -0.3276 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4603 -0.0774 0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9003 0.0524 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9181 -0.4203 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5967 -0.5587 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3771 -1.7823 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2333 0.2142 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3682 -1.1480 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7960 1.2986 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5750 -0.9554 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9461 1.7337 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7396 -2.1916 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1275 1.7016 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1283 -2.4388 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0225 2.2884 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4756 -2.0188 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2790 3.0989 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0292 -3.4909 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3607 3.6435 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2026 -3.2815 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4884 4.0495 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8202 1.1362 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1691 -0.0168 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0274 -1.4861 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4483 -1.6429 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3137 -0.3155 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6481 -0.1490 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1887 -2.2973 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7176 -2.2165 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2272 -0.2533 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2406 0.0357 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0568 -1.6418 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5030 -2.0703 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7416 -3.2561 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0383 2.1788 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2949 2.0302 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0344 2.1066 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2816 -2.6840 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8592 2.0400 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4027 -1.8735 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1608 3.4368 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8177 -4.4679 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2582 4.3767 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9068 -4.0948 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7550 5.1009 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 17 2 0 0 0 0 + 12 18 2 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 43 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 +M END +> +3290 + +> +0.8 + +> +1 +3 +6 +2 +4 +5 + +> +27 +1 -0.2 +10 0.1 +11 0.1 +12 0.1 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +3 -0.57 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +5 0.37 +7 0.27 +8 0.27 +9 0.1 + +> +5.4 + +> +5 +1 2 cation +1 3 cation +6 1 3 9 10 11 12 rings +6 10 12 16 18 20 22 rings +6 9 11 15 17 19 21 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000CDA00000001 + +> +81.7192 + +> +25.402 + +> +10165383 225 17901965358187567981 +104564 63 17694775229542539830 +10764073 3 17400301929590684304 +1100329 8 17978794510789250345 +11265709 11 18195245512325591666 +11578080 2 17486467344555313576 +116883 192 17838053697917771078 +12553582 1 18195537990713414619 +12730499 353 18048608298216273171 +12788726 201 17690553092139132835 +13004483 165 17979337678080822250 +13009979 54 17702962339384015467 +13134695 92 18341037524042118237 +13140716 1 17837206339524768136 +13533116 47 18339921619605770047 +13583140 156 18411135883544949263 +13681431 1 18339905057262038008 +138480 1 18411138026227025800 +13911987 19 18190202203377374038 +14223421 5 18264204889113495183 +14251757 5 17975698294597723559 +14866123 147 16608847939327405811 +14955137 171 18338506539097149066 +15502722 9 18339079422840173707 +16087824 20 17690282604095804441 +19591789 44 17834680774137657082 +22112679 90 17984156871973460408 +221357 26 18191576463973657629 +221490 88 18335989739458571211 +2255824 54 18269836578506237246 +23419403 2 17536829427189223256 +23557571 272 17979897342695414498 +23559900 14 18337096918066966731 +238 59 18195225940122908823 +25 1 18053386783860694812 +25147074 1 17394181924097236658 +3091708 16 9070201855439534064 +314173 41 18339365158498808263 +3323516 105 18336835311102558671 +350125 39 17975980083138759986 +458136 41 18050014581961640963 +621550 34 18048033262398622497 +6287921 2 17971199363810976085 +6438718 38 17339829773541370956 +6442390 28 17689721187154453227 +6443956 14 18409446956143125820 +7164475 11 17762615088729626510 +7364860 26 18339077189341180739 +7399639 24 18047748493060819429 +7471813 234 18268700615754725494 +81228 2 17837483055630216096 +84936 182 18268429203559659737 + +> +446.64 +7.2 +5.05 +1.13 +8.85 +2.14 +0.19 +-3.97 +1.67 +-4.27 +-1.36 +0.2 +0.14 +0.55 + +> +934.523 + +> +254.2 + +> +2 +5 +10 + +$$$$ +3280 + -OEChem-09031415243D + + 58 60 0 0 0 0 0 0 0999 V2000 + -4.7067 -1.7140 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8650 0.7753 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7023 -0.9917 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0261 -0.5082 -0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4947 1.3965 -0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7216 0.4000 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3798 -0.9666 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3276 0.3331 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3056 1.6659 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8883 -0.8444 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5412 -0.7301 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7050 1.7727 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9292 -0.6058 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5098 0.6429 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4716 2.7797 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6141 -0.9746 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5526 -0.6018 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0045 -0.8624 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0994 2.5919 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6688 -0.6197 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9429 -0.4893 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5274 -2.7670 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4166 1.2933 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4059 -0.0625 2.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5645 0.7259 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8424 -3.4943 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8067 0.7252 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6460 0.1462 3.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8854 0.9837 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1017 -1.6787 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0577 -1.4062 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1146 -1.7143 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1657 2.7466 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8760 3.7735 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0945 -1.1704 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9984 -0.4983 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5800 3.4304 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4471 -0.3077 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1949 -2.3747 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7687 -3.4598 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4678 2.3852 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7954 1.0232 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0848 0.9016 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5987 -0.4676 3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8808 1.5587 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7188 0.6561 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7377 -4.3188 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1986 -3.8940 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6139 -2.8085 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2653 1.1121 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4473 0.9784 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7714 -0.3677 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4503 0.8462 4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4658 0.5372 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9894 -0.8037 3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3337 1.9186 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5865 0.1640 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7463 1.0403 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 19 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 17 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 19 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 26 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 27 1 0 0 0 0 + 23 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 28 1 0 0 0 0 + 24 43 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 45 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 47 1 0 0 0 0 + 26 48 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 50 1 0 0 0 0 + 27 51 1 0 0 0 0 + 27 52 1 0 0 0 0 + 28 53 1 0 0 0 0 + 28 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 29 56 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 +M END +> +3280 + +> +1 + +> +1 +14 +11 +2 +16 +6 +8 +12 +18 +3 +15 +9 +17 +7 +13 +10 +4 +5 + +> +30 +1 -0.36 +10 -0.14 +11 -0.15 +12 -0.15 +13 0.08 +14 0.08 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.08 +19 0.16 +2 -0.36 +20 0.08 +21 -0.15 +22 0.28 +23 0.28 +24 0.28 +25 0.28 +3 -0.36 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 -0.36 +5 -0.62 +7 0.29 +8 0.17 + +> +10 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +6 10 16 17 18 20 21 rings +6 5 6 8 9 15 19 rings +6 6 9 11 12 13 14 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000CD000000001 + +> +103.9754 + +> +40.635 + +> +10050765 1 18266746973341076013 +10165383 225 17489591148043455324 +12236239 1 17749393607128189428 +12403259 415 17489862752863539806 +12596602 18 18113335315351290390 +12616971 3 17385721370535097751 +12730499 353 17275385409343293990 +12788726 201 18189057499697891113 +13140716 1 18341054103612853877 +13533116 47 16081089234558735472 +13782708 43 17774450382684524438 +14040222 383 18411422847659110827 +14341114 328 18260546684641093634 +15021287 119 13758078493791445522 +15361156 5 17988923383850448085 +17138139 8 17677045888055387059 +17349148 13 17531246115248040690 +17844677 252 16128657422911126808 +18681886 176 18409174337900455708 +19377110 9 17822006489383322136 +20511986 3 17603858958162646380 +21033648 29 17632287991209236883 +23557571 272 18129948862341854780 +23559900 14 18341893012929700429 +23569914 152 13194498481505688355 +23569943 247 13263505978432300329 +335352 9 18411699881997943829 +3383291 50 18342737456184809903 +34797466 226 17917439696454380284 +3882209 13 17121949879747241631 +397830 11 17489299854333974163 +4073 2 18342749498101756031 +4325135 7 18410580569932824692 +4340502 62 16588030113121770218 +5104073 3 18340487880699220265 + +> +568.35 +19.89 +2.58 +1.94 +1.96 +0.63 +-1.99 +1.25 +-5.03 +-5.1 +-0.16 +4.8 +0.16 +-0.2 + +> +1204.203 + +> +319.4 + +> +2 +5 +10 + +$$$$ +3278 + -OEChem-09031415243D + + 31 31 0 0 0 0 0 0 0999 V2000 + 1.5998 2.3519 0.4371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5889 2.5083 0.3792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8550 0.0578 -0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3821 0.1053 -1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5593 -1.3465 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3036 0.7284 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2725 -0.1211 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4368 -0.8494 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7462 -0.2549 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9422 -0.8591 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6469 1.0260 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5472 -1.1993 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4921 0.0222 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7459 1.0986 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8455 -1.1268 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5248 0.4504 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7189 -1.2594 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5488 -0.9355 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8783 -0.3969 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3192 -1.0673 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3119 -1.6792 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0412 -2.0976 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4112 -1.9705 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6186 0.4052 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2170 1.2952 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2049 0.6522 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2225 -1.6530 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6378 -1.2318 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7221 -1.8059 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9782 -1.2197 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4327 -1.0210 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 19 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 17 2 0 0 0 0 + 10 16 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 30 1 0 0 0 0 +M END +> +3278 + +> +0.8 + +> +1 +61 +38 +62 +92 +41 +42 +81 +90 +93 +77 +91 +79 +86 +95 +48 +51 +87 +52 +3 +47 +88 +58 +5 +15 +85 +72 +37 +89 +99 +32 +67 +73 +94 +16 +96 +34 +11 +36 +64 +70 +83 +54 +76 +29 +74 +65 +82 +69 +21 +26 +53 +60 +66 +22 +100 +75 +50 +23 +55 +4 +18 +43 +57 +102 +84 +59 +39 +14 +27 +17 +40 +49 +9 +6 +20 +68 +103 +30 +63 +71 +80 +46 +33 +7 +35 +13 +44 +24 +19 +97 +28 +31 +25 +12 +101 +78 +10 +98 +45 +56 +8 +2 + +> +23 +1 -0.18 +10 0.14 +11 0.18 +12 -0.15 +13 0.08 +14 0.18 +15 -0.15 +17 -0.3 +18 0.34 +19 0.66 +2 -0.18 +22 0.15 +23 0.15 +27 0.15 +28 0.15 +3 -0.36 +31 0.5 +4 -0.57 +5 -0.65 +6 -0.57 +7 0.09 +8 -0.12 +9 0.47 + +> +6 + +> +8 +1 16 hydrophobe +1 17 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +3 5 6 19 anion +6 7 11 12 13 14 15 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000CCE00000001 + +> +53.2696 + +> +40.659 + +> +106641 1 18201434839097955483 +11132069 177 17632295675037137079 +11578080 2 17824792647801657388 +11796584 16 17458623398346365203 +12236239 1 18113902628938704590 +12251169 10 18272929440185017310 +12553582 1 18342738524533641679 +12596602 18 18412544323010705875 +12633257 1 18339933692431798179 +12644460 14 18339082712875202656 +12670543 26 10881670304431057123 +12892183 10 18336818689811140866 +13140716 1 18128249180489544103 +13583140 156 18042103436801574357 +14115302 16 17749113313668534990 +14178342 30 17984711021322828760 +14251764 18 18412267246887529737 +14252887 29 18272937098576137622 +14787075 74 18187921828908702930 +15048467 5 16845286181582967162 +15209294 21 16773795874872292131 +15375462 189 18261103088906379626 +15475509 35 17822003246287388595 +16945 1 18201994421817739158 +18785283 64 18266742574192362564 +19784866 240 17313667040772541642 +200 152 16588022390237802534 +20028762 73 17987518285643181159 +20510252 161 17917143897497719960 +20602899 9 15502381110310634569 +20645477 70 15502375604478668874 +21033648 29 16916774129201542937 +21267235 1 18411140208840727278 +21637258 2 16805594897750965347 +22182313 1 17844533197186324349 +22713019 99 13334737924930345772 +22854114 59 17489588944013172887 +231179 274 12535629388201977650 +23402539 116 18271798021688343759 +23402655 69 8069757265135472451 +23559900 14 17023189378369165636 +23845131 108 16979014003448357425 +25147074 1 17914324934198683581 +26918003 58 18113899355931090043 +2838139 119 13254792434406695082 +33382 64 17022626368718758179 +4072396 5 18341888537947954135 +4340502 62 17603868961637097240 +465052 167 18336274517349528399 +474 4 15123498237809948962 +4990 188 13840262572160877351 +5104073 3 18127976304116475274 +69474 34 18060413634014586409 +7495541 125 18114186379725939909 + +> +371.27 +10.87 +1.93 +1.26 +5.11 +1.35 +-0.06 +-2.86 +-4.9 +0.37 +-0.27 +-0.58 +-0.41 +0.11 + +> +753.48 + +> +218.5 + +> +2 +5 +10 + +$$$$ +3276 + -OEChem-09031415243D + + 25 25 0 0 0 0 0 0 0999 V2000 + 0.8865 -1.0024 1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3055 1.3058 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4641 2.5822 -0.0819 O 0 5 0 0 0 0 0 0 0 0 0 0 + -0.3797 1.9072 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3242 -0.7308 -0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3669 -0.7614 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2129 -0.0697 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6138 1.6518 0.0129 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.0152 -0.6754 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1076 -0.8322 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5874 -0.8834 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0446 0.3201 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0577 -1.8619 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0549 0.4791 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2272 -1.4290 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0886 -1.5076 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 0.2490 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3314 -1.3275 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4244 -1.5563 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4466 -0.6087 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7085 -2.8421 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9806 0.3817 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2946 0.9618 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0785 -2.0270 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6069 2.1662 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 12 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 24 1 0 0 0 0 +M CHG 2 3 -1 8 1 +M END +> +3276 + +> +0.8 + +> +1 +30 +22 +36 +35 +40 +46 +25 +16 +19 +48 +33 +31 +54 +27 +41 +29 +28 +11 +15 +47 +32 +37 +34 +24 +45 +13 +12 +18 +5 +52 +14 +43 +8 +20 +49 +23 +9 +53 +21 +51 +38 +50 +26 +2 +7 +39 +44 +42 +3 +17 +10 +6 +4 + +> +19 +1 -0.57 +10 0.57 +11 0.3 +12 0.27 +13 -0.3 +14 0.28 +15 0.08 +2 -0.68 +20 0.37 +21 0.15 +24 0.15 +25 0.4 +3 -0.52 +4 -0.52 +5 0.05 +6 -0.73 +7 -0.57 +8 0.96 +9 0.32 + +> +6 + +> +8 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 6 donor +4 5 7 8 12 cation +5 5 7 12 13 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000CCC00000001 + +> +20.0167 + +> +40.68 + +> +10608611 8 18270962341195523086 +11132069 177 18413107277253676010 +11715629 250 18131059485603588376 +122479 349 18127407856620849213 +13764800 53 18270678649820599905 +13897977 13 18409450293037432700 +13897977 58 18339930406290887764 +14289901 80 18408038520397590370 +14787075 74 17825672423974112138 +15207287 21 12973879325359522627 +18186145 218 17918001542564204622 +20510252 161 18343023250963995507 +20871998 184 18272934912448372687 +21652331 79 18339923826591128120 +22169311 21 8142079841248964718 +22802520 49 17700426783908021438 +22959321 54 18189901001489460164 +23236772 104 18113617859205262603 +23402539 116 18339913913437610430 +23557571 272 18202013126690417828 +23559900 14 18198902496895886638 +2748010 2 17907596739502596943 +7097593 13 17827625964406195338 + +> +265.29 +7.01 +2.1 +0.83 +6.71 +1.27 +0.02 +0.49 +0.73 +-1.48 +-0.07 +0.21 +-0.16 +-0.06 + +> +540.053 + +> +153.7 + +> +2 +5 +10 + +$$$$ +3242 + -OEChem-09031415243D + + 31 32 0 0 0 0 0 0 0999 V2000 + 1.1722 -2.0249 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1458 -1.6768 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0432 0.3308 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8187 1.4325 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8323 1.7069 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0455 -0.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7578 -0.8356 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3398 0.4536 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0590 0.9370 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0819 -0.4706 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1790 1.7893 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2123 1.8524 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3857 -0.5374 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0145 0.6911 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7673 3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0095 -3.2004 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4445 -2.9147 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9445 -1.1215 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1979 2.4936 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1586 1.3017 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1976 2.4931 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0936 0.7828 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9832 3.9248 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3833 3.3103 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3854 3.3098 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6298 -3.2255 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3543 -4.0759 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6284 -3.2256 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1841 -3.7209 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8318 -3.0191 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8314 -3.0188 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 10 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 +M END +> +3242 + +> +0.6 + +> +1 +12 +4 +9 +5 +3 +10 +11 +6 +8 +7 +2 + +> +19 +1 -0.34 +10 -0.15 +11 0.17 +12 0.18 +13 0.39 +14 -0.15 +15 0.14 +16 0.28 +17 0.28 +18 0.15 +2 -0.36 +22 0.15 +3 0.59 +4 -0.71 +5 -0.62 +6 -0.62 +7 -0.09 +8 0.6 +9 0.11 + +> +3 + +> +5 +1 1 acceptor +1 4 acceptor +4 3 5 6 8 cation +5 3 4 7 9 10 rings +6 5 6 8 11 13 14 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000CAA00000001 + +> +39.813 + +> +25.371 + +> +10411042 1 16897365911469695698 +10608611 8 18411135792797059212 +10616163 171 18410857680705790902 +108231 29 17983580998194355280 +10967382 1 17546165195030063815 +12173636 292 18266175041973092877 +12500047 106 18265610987722160452 +12507560 14 17473254375647881122 +12553582 1 18194958776220139467 +12839892 36 18338215147109627682 +13140716 1 18123758814126008601 +13380535 21 18339088081378314796 +14178342 30 18337098004261065848 +14648413 74 18266460893220193370 +15042514 8 17904762529291848306 +15442244 35 18051129190209480168 +16945 1 18410855456033784485 +18186145 218 17982452585932494069 +193761 8 18338797810261284551 +19591789 44 17762339514837195568 +20510252 161 18270966876628539248 +20671657 1 18193563263845820988 +21501502 16 18338513041044333082 +221490 88 18410866438650684982 +2334 1 17762055845190166959 +23366157 5 18113903698322634202 +23402539 116 18053657255405175214 +23557571 272 18272100438561865533 +23558518 356 18259990365916762971 +23559900 14 18198900302378348050 +2748010 2 18192437363960116413 +2871803 45 18339639052789507487 +3312278 4 18411419557101679729 +34934 24 18339074999493669055 +43471831 8 18336261336168717642 +474229 33 18194681699305283386 +5104073 3 18410573976799141208 +58051976 378 18340204201982195908 +589210 1 18338797810314038599 +7364860 26 18268709412016500430 +74978 22 18195247711032225630 +7832392 63 18266741285886465188 +81228 2 18260553337893672881 +9709674 26 18341050709692183823 + +> +318.19 +6.39 +3.64 +0.58 +2.19 +1.43 +0 +-2 +0 +-1.19 +0 +0.01 +-0.01 +0 + +> +674.933 + +> +179.9 + +> +2 +5 +10 + +$$$$ +3202 + -OEChem-09031415243D + + 28 28 0 0 0 0 0 0 0999 V2000 + -2.8476 -1.6725 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6368 0.1678 -0.3146 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.1128 -1.2579 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1288 0.3241 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3658 1.1030 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9686 0.5116 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8200 -1.6157 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6410 -0.7632 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3092 1.5380 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0152 -0.6197 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6834 1.6817 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5364 0.6028 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6760 -1.9513 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1969 -1.2773 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9369 1.0445 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4199 0.8044 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3367 2.1254 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6380 1.5348 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0526 0.4362 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4561 -0.1967 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0491 -2.6779 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4662 -1.0762 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7848 -1.4775 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2890 -1.7188 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3022 2.4150 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0910 2.6355 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6053 0.7282 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7621 -1.3958 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 27 1 0 0 0 0 +M CHG 1 2 1 +M END +> +3202 + +> +0.6 + +> +11 +12 +3 +1 +2 +4 +8 +7 +6 +9 +5 +10 + +> +16 +1 -0.53 +10 0.08 +11 -0.15 +12 -0.15 +2 -0.87 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.45 +3 0.5 +4 0.36 +5 0.5 +6 0.5 +8 -0.15 +9 -0.15 + +> +2 + +> +3 +1 1 donor +1 2 cation +6 4 8 9 10 11 12 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000C820000000B + +> +53.5518 + +> +15.223 + +> +10857977 72 17917705837985932145 +12524768 44 18060424611855867277 +12932764 1 18409739430230511553 +13538477 17 18337394846530398037 +14128692 85 18335423400844271618 +14252887 29 17700427041812072967 +15775835 57 18338527334806543440 +16945 1 18263933309250882541 +20361792 2 17024306306469284458 +20645477 70 17480574289223461455 +20653091 64 18260546693410441378 +21040471 1 17983587303380568197 +22445834 79 18190175681110373666 +232386 152 18340484439992650182 +23552423 10 18260270741376473447 +23559900 14 17699862718133807902 +2748010 2 18272933842790376237 +3248919 1 17458064893256411209 +369184 2 18340763763053478609 +5084963 1 18041848298321716244 +7364860 26 18272089353736291630 +8030462 33 18335145297158250271 + +> +236.1 +4 +1.84 +1.14 +0.78 +0.18 +-0.21 +0.67 +0.07 +0.21 +0.35 +-0.81 +0.01 +-0.72 + +> +480.392 + +> +139.8 + +> +2 +5 +10 + +$$$$ +3182 + -OEChem-09031415243D + + 32 33 0 1 0 0 0 0 0999 V2000 + -3.3179 1.1089 -0.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2314 -2.1267 0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1311 -1.0015 -1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0999 -0.7497 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9107 0.7864 0.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4816 0.8879 -0.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9451 -1.4614 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5745 2.3868 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2665 0.1499 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1751 0.1844 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1578 1.1517 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0347 -0.1204 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5827 -1.2416 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6749 2.1316 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9331 -0.4545 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3568 -0.7650 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4005 1.9835 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3909 -2.8501 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9855 -0.7127 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6895 0.9006 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4979 -0.7592 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4450 2.8733 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9351 -0.0988 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1908 -1.7182 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4028 1.6186 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4606 2.6323 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0208 2.5537 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5943 -3.5601 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2101 -2.9789 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7771 -3.0575 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8804 0.8994 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9649 -1.4107 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 31 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 15 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 21 1 0 0 0 0 + 14 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 28 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 30 1 0 0 0 0 +M END +> +3182 + +> +0.6 + +> +1 +2 +16 +4 +7 +12 +14 +15 +10 +11 +13 +5 +9 +3 +8 +6 + +> +21 +1 -0.68 +10 0.26 +11 0.29 +12 0.28 +13 0.71 +14 0.04 +15 0.69 +16 0.28 +17 0.3 +18 0.3 +2 -0.57 +22 0.15 +3 -0.68 +31 0.4 +32 0.4 +4 -0.57 +5 0.05 +6 -0.42 +7 -0.42 +8 -0.57 +9 -0.24 + +> +3 + +> +9 +1 1 acceptor +1 1 donor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +3 5 8 14 cation +5 5 8 9 11 14 rings +6 6 7 9 11 13 15 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C6E00000001 + +> +28.8194 + +> +45.794 + +> +10967382 1 18338524126729418618 +11471102 20 18410293652641322477 +11806522 49 18342457040808623472 +13083527 12 18189877756857305826 +13140716 1 18338247075880415482 +13380535 76 18336831999972696666 +13862211 1 18410013192105607914 +14251717 144 18411419535368302419 +14576447 43 18343015605853987575 +15757776 16 18411981347176619227 +16945 1 18337406945806633978 +18186145 218 18333734593664713845 +19422 9 18130794430017766417 +200 152 18343019969303077920 +20281475 54 18271244915726053193 +20645477 70 18409728469711323055 +21267235 1 18341061756316394407 +21501502 16 18122352280860703992 +21634736 98 18340770338622236582 +221490 88 18265338493991687659 +22182313 1 18049749569895268994 +2334 1 18050581921682861994 +23402539 116 18340486656301166102 +23402655 69 18411696604368054493 +23559900 14 18266733585247324594 +2748010 2 18122083137046174018 +2871803 45 18409163320734418941 +3323516 105 18409164446068597879 +58051976 378 18336828709669324637 + +> +327.03 +7.38 +2.62 +0.83 +6.47 +0.37 +-0.02 +1.79 +-2.55 +-1.93 +0.09 +0.46 +-0.03 +-0.27 + +> +690.243 + +> +184.7 + +> +2 +5 +10 + +$$$$ +3180 + -OEChem-09031415243D + + 48 49 0 0 0 0 0 0 0999 V2000 + -1.1684 -2.3843 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2527 0.3795 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5821 -0.0368 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8826 -0.6833 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4714 1.2140 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0344 0.2378 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5770 2.1969 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9580 1.5746 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4912 -0.9469 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1336 -0.3378 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9834 -1.2776 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4114 -0.8364 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6035 0.4049 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4505 -1.6876 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4166 0.8954 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9815 -0.0223 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9065 0.8176 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7534 -1.2749 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2884 -0.1247 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5563 0.4259 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6614 1.4662 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9520 -1.5987 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9976 -0.9739 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5087 1.0214 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5377 1.7417 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9919 -0.2483 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0033 0.4096 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4442 2.5074 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5016 3.1014 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1604 1.4221 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7277 2.2552 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6031 -1.8832 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5222 -1.2133 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1077 -0.1059 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9475 0.5638 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1996 1.0908 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2939 -2.6686 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0200 1.8535 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7870 1.0863 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6561 -1.0709 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9300 -0.2882 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0787 1.7943 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5593 -1.9700 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9728 -0.5120 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1768 0.2221 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4679 1.1087 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0852 1.6725 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2836 2.4060 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 37 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 +M END +> +3180 + +> +0.8 + +> +1 +356 +250 +22 +377 +341 +348 +384 +32 +324 +45 +242 +230 +365 +65 +130 +149 +123 +204 +153 +197 +70 +303 +385 +279 +171 +172 +165 +297 +21 +43 +282 +351 +26 +173 +34 +49 +288 +54 +231 +25 +33 +268 +29 +363 +375 +236 +202 +335 +371 +116 +101 +316 +85 +23 +139 +214 +261 +296 +128 +246 +342 +35 +47 +382 +289 +305 +46 +227 +274 +320 +50 +140 +232 +9 +302 +170 +217 +247 +62 +235 +166 +323 +38 +344 +257 +192 +334 +77 +83 +293 +164 +338 +254 +195 +329 +330 +333 +244 +108 +249 +218 +16 +66 +132 +86 +40 +121 +251 +221 +345 +336 +96 +12 +203 +39 +37 +262 +238 +243 +94 +51 +119 +151 +237 +88 +19 +313 +215 +182 +117 +97 +240 +373 +185 +90 +155 +143 +80 +220 +283 +180 +17 +315 +134 +340 +145 +270 +92 +179 +3 +285 +205 +239 +74 +53 +245 +24 +72 +208 +280 +209 +358 +131 +213 +278 +73 +150 +112 +98 +369 +125 +2 +226 +286 +360 +13 +10 +359 +352 +84 +186 +298 +107 +63 +319 +183 +42 +223 +273 +124 +99 +364 +106 +114 +291 +312 +60 +79 +133 +376 +353 +67 +294 +317 +157 +311 +211 +368 +267 +328 +136 +6 +321 +199 +367 +168 +115 +259 +284 +177 +266 +48 +277 +357 +18 +212 +137 +95 +331 +91 +193 +200 +295 +263 +253 +161 +216 +118 +374 +174 +156 +175 +103 +248 +381 +256 +5 +58 +355 +290 +148 +228 +154 +379 +299 +372 +210 +52 +337 +110 +264 +158 +366 +314 +378 +322 +142 +188 +332 +135 +75 +346 +57 +89 +258 +14 +189 +190 +383 +113 +126 +93 +271 +233 +141 +109 +64 +310 +4 +82 +308 +309 +339 +361 +265 +122 +304 +224 +318 +276 +8 +234 +300 +68 +241 +306 +349 +7 +71 +198 +127 +370 +194 +301 +191 +120 +272 +105 +15 +252 +138 +207 +36 +102 +281 +327 +325 +55 +362 +347 +307 +275 +181 +326 +176 +269 +41 +56 +169 +78 +354 +44 +87 +380 +104 +255 +350 +159 +20 +129 +167 +146 +160 +163 +187 +201 +76 +100 +206 +61 +162 +147 +31 +11 +219 +222 +69 +184 +27 +196 +292 +144 +59 +28 +81 +260 +178 +152 +229 +343 +111 +30 +287 +225 + +> +19 +1 -0.57 +10 0.06 +11 0.42 +12 0.09 +13 -0.15 +14 -0.15 +16 0.08 +17 -0.15 +18 -0.15 +19 0.28 +2 -0.36 +3 -0.81 +36 0.15 +37 0.15 +4 0.27 +42 0.15 +43 0.15 +5 0.27 +9 0.27 + +> +9.2 + +> +6 +1 1 acceptor +1 2 acceptor +1 21 hydrophobe +1 3 cation +6 12 13 14 16 17 18 rings +6 3 4 5 6 7 8 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000C6C00000001 + +> +38.454 + +> +30.446 + +> +10 15 18186522094829913569 +10066227 112 18341894125800873224 +10429389 143 17313374597166717645 +106641 1 16805327712678775793 +10670039 82 17418099780185818833 +12596602 18 17095799932836491777 +12670543 26 18060140934188518782 +13540713 4 17272557593879647138 +13668630 136 14908174261709152037 +13964095 4 18272090513467008956 +14251757 52 18187082871720222072 +14251764 18 18187078460013011411 +14849402 71 16154002343032160308 +14933364 13 18410293609686374761 +15048467 5 18260266356742339470 +15183329 4 16343704318018677166 +15461852 350 18272363201315302479 +15690457 1 11815902237215316764 +15706992 2 16733278910797846076 +15716309 27 8790880783089143976 +15961568 22 18334013861361012005 +17834072 8 17775287179451440266 +20281389 69 18335414669154634144 +20526848 3 18261114075838748932 +20621476 66 18334577971202911996 +20735858 18 12251899309259229608 +21095123 293 17530970194218387436 +21792961 116 18273222988821478722 +22224240 67 14851605496661762256 +23035841 295 10519985976317964079 +23402655 69 17989198227487083767 +23559900 14 16988272205439874154 +23576562 1 18198054983288112021 +293599 30 18341890792315316899 +29717793 49 14908181967070216200 +3009799 131 17632860841462695240 +335352 9 18273213127069872413 +3545911 37 18202280312522165035 +4073 2 18113340808066654859 +445580 37 18272093777036129232 +5104073 3 12397118359548617068 +5718773 13 9439107763529795509 +5758199 1 17095242527564133936 +59682541 35 11818996310074718420 +59682541 52 16773801377294876972 +59755656 215 18059856138532129894 +59755656 520 18260540139385968779 +6328613 192 18408324410569103852 + +> +415.45 +23.15 +1.86 +0.87 +15.37 +0.04 +-0.03 +-14.52 +5.15 +-1.28 +0.39 +0.7 +-0.11 +-0.25 + +> +842.42 + +> +242.5 + +> +2 +5 +10 + +$$$$ +3169 + -OEChem-09031415243D + + 37 38 0 1 0 0 0 0 0999 V2000 + -5.2874 -0.6267 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1605 1.9408 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6980 -0.5879 0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1248 -0.2259 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1431 0.1972 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7767 -1.6756 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2068 0.8103 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5845 -1.1244 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0112 -1.1234 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0303 -0.0143 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.5040 0.0104 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2223 0.9335 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0184 1.3133 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4205 -1.0480 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3933 1.5483 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7954 -0.8129 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2818 0.4852 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0246 -0.4260 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7865 1.0401 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1866 -2.2607 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6437 -2.3613 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6176 1.3078 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0607 1.5705 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4877 -0.5741 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2522 -1.9732 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9536 -1.7882 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3947 -1.7457 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7752 0.5532 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2917 1.4361 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6163 0.4101 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3574 2.1649 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0646 -2.0669 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8829 0.0672 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7725 2.5587 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4873 -1.6402 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3523 0.6682 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0366 1.5228 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 +M END +> +3169 + +> +0.6 + +> +2 +93 +11 +75 +76 +83 +54 +97 +26 +67 +78 +87 +73 +5 +89 +13 +85 +74 +58 +24 +56 +69 +6 +57 +72 +84 +12 +52 +37 +20 +88 +7 +80 +79 +86 +98 +96 +77 +35 +68 +36 +27 +44 +4 +64 +95 +70 +30 +10 +49 +9 +45 +19 +28 +60 +71 +82 +38 +43 +1 +47 +62 +91 +21 +94 +34 +18 +46 +39 +8 +29 +33 +3 +31 +48 +25 +16 +22 +51 +66 +55 +65 +17 +59 +53 +90 +23 +63 +41 +61 +81 +50 +40 +92 +42 +32 +14 +15 + +> +24 +1 -0.68 +10 0.28 +11 0.1 +12 0.28 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +2 -0.68 +3 -0.81 +31 0.15 +32 0.15 +33 0.4 +34 0.15 +35 0.15 +36 0.15 +37 0.4 +4 -0.84 +5 0.27 +6 0.27 +7 0.37 +8 0.37 +9 0.27 + +> +5.2 + +> +8 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 cation +1 4 cation +6 11 13 14 15 16 17 rings +6 3 4 5 6 7 8 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C6100000002 + +> +50.7628 + +> +40.605 + +> +11132069 177 17676203602118616463 +11401426 45 18187642535158394807 +11471102 20 18411418432236914590 +117890 112 18344146990465566184 +12107183 9 17623297073969494691 +12236239 1 18341892991950209855 +12596602 18 13695592156757189980 +12644460 14 17603858954004823042 +12916748 109 18410579504617131723 +13167823 11 18201715188761709559 +13544592 145 18336274466073749606 +13675066 3 18041005063144972067 +15048467 5 18342176661069938640 +15196674 1 18410012147594579009 +15209294 21 18408041793099262145 +15375358 24 18410859888640721454 +17349148 13 12391515290836831374 +17834072 33 18130503119291738935 +17959699 21 18342176682676741656 +18186145 218 18259696809429053150 +19489759 90 16271930393706937947 +200 152 17846498145035382458 +20300324 65 18060700606976333289 +20645477 56 17822005445579441406 +20645477 70 18272371945494644678 +23402539 116 18202560666122021253 +23402655 69 18341894121447474470 +23536379 177 17989207031700509695 +23559900 14 18334858346958216522 +2916195 48 18412258471341091744 +293599 30 18335985289908992417 +34797466 226 17131277981397719780 +351380 180 18272369775934571792 +4047638 21 18260829315454539370 +4214541 1 18342176674213075965 +42788 4 18341894099476791766 +495365 180 17988352789218788626 +4990 188 18343304760110826246 +5104073 3 18187643656672153184 +542803 24 18343584053180535012 +633830 44 18407755954240690998 +69090 78 18409726296426417686 +7495541 125 16486686000038258627 +77779 3 18341613741312942806 +8272917 22 18130231458716570822 + +> +328.15 +12.15 +1.62 +0.83 +3.39 +0.2 +-0.03 +3.42 +0.34 +0.23 +-0.26 +0.37 +-0.04 +-0.3 + +> +670.013 + +> +190.1 + +> +2 +5 +10 + +$$$$ +3168 + -OEChem-09031415243D + + 50 53 0 1 0 0 0 0 0999 V2000 + -9.2014 -0.3477 1.6246 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3273 2.9592 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0516 1.2289 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0122 0.2815 -0.2746 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1532 0.5862 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2151 1.5559 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5002 1.0545 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9460 1.5012 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7699 -0.9523 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8015 0.3949 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4305 -0.0271 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2584 -0.7374 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9698 -0.7368 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1270 -0.4216 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4567 -1.0805 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8245 1.8481 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3830 0.1813 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9950 -1.7893 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3517 0.1445 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5544 -0.5367 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1704 -2.5410 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4365 -1.9213 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6460 0.0128 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2902 -1.2043 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1503 1.1133 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5019 -1.3272 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3621 0.9905 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0379 -0.2297 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1093 1.9523 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4555 0.4628 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9194 2.3284 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3663 1.8835 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5641 -1.3683 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5163 -1.7126 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5979 -0.6477 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9828 0.9074 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8272 -1.5151 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8080 -0.1125 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4603 -1.6900 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5891 -1.7249 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7752 -1.6361 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9700 2.2290 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0584 -2.3171 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5259 -0.0576 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1091 -3.6189 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3314 -2.5314 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9035 -2.0683 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6321 2.0673 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0305 -2.2759 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7792 1.8443 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 28 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 19 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 42 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 19 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 17 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 48 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 50 1 0 0 0 0 +M END +> +3168 + +> +0.8 + +> +1 +205 +208 +304 +199 +380 +292 +37 +203 +3 +249 +67 +180 +184 +293 +140 +88 +113 +166 +309 +266 +15 +206 +260 +378 +74 +214 +65 +334 +72 +181 +286 +61 +233 +182 +349 +28 +21 +144 +224 +5 +322 +149 +147 +25 +325 +129 +104 +316 +336 +290 +95 +48 +312 +102 +339 +63 +379 +257 +26 +276 +57 +343 +287 +338 +362 +223 +353 +124 +109 +130 +131 +70 +24 +254 +69 +313 +200 +18 +79 +146 +300 +277 +185 +127 +80 +101 +53 +268 +148 +31 +2 +71 +138 +279 +158 +7 +49 +226 +73 +98 +193 +217 +159 +119 +141 +90 +116 +64 +231 +145 +202 +262 +118 +250 +248 +253 +163 +52 +23 +216 +244 +237 +155 +194 +204 +156 +291 +323 +310 +264 +344 +230 +99 +326 +43 +285 +54 +198 +46 +78 +157 +363 +162 +142 +241 +14 +96 +350 +97 +328 +132 +44 +41 +228 +225 +192 +29 +221 +120 +370 +183 +337 +330 +176 +125 +60 +297 +105 +377 +263 +284 +83 +115 +357 +311 +137 +239 +167 +329 +169 +91 +134 +274 +153 +251 +213 +35 +288 +340 +40 +359 +34 +189 +351 +4 +358 +38 +215 +294 +68 +356 +94 +303 +168 +133 +210 +247 +345 +296 +259 +319 +282 +197 +135 +175 +348 +281 +45 +272 +273 +295 +234 +280 +121 +12 +22 +364 +126 +161 +10 +56 +306 +261 +367 +368 +107 +164 +152 +342 +11 +16 +150 +171 +36 +143 +62 +243 +81 +346 +212 +106 +9 +305 +39 +172 +191 +219 +13 +333 +242 +314 +66 +30 +47 +103 +151 +383 +92 +258 +20 +111 +179 +275 +238 +154 +117 +227 +100 +51 +178 +302 +252 +122 +324 +42 +382 +270 +55 +110 +232 +17 +355 +139 +321 +188 +19 +128 +75 +85 +59 +222 +265 +58 +301 +255 +195 +174 +84 +165 +170 +246 +289 +50 +76 +229 +27 +317 +82 +207 +354 +327 +112 +360 +307 +33 +267 +371 +8 +236 +136 +87 +308 +218 +245 +177 +369 +32 +160 +361 +365 +269 +332 +173 +376 +347 +352 +86 +6 +315 +341 +187 +190 +123 +375 +320 +186 +381 +77 +298 +374 +220 +201 +196 +108 +209 +283 +372 +211 +373 +89 +271 +240 +114 +256 +278 +335 +235 +93 +299 +331 +318 +366 + +> +37 +1 -0.19 +10 -0.03 +11 0.27 +12 -0.29 +14 0.12 +15 0.06 +16 0.69 +17 0.12 +18 -0.15 +19 0.42 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.09 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.19 +3 -0.57 +37 0.15 +4 -0.81 +42 0.37 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.29 +50 0.15 +6 -0.55 +7 0.27 +8 0.14 +9 0.41 + +> +6.8 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 cation +1 6 donor +5 5 6 14 16 17 rings +6 14 17 18 20 21 22 rings +6 23 24 25 26 27 28 rings +6 4 7 8 9 10 12 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00000C6000000001 + +> +86.0859 + +> +40.697 + +> +10 15 18343587343964312247 +100830 39 18340768127273761417 +10258705 36 18041288707440053195 +10299344 5 18342457054041704447 +11135926 11 17917983945771989911 +11315181 36 8214141868320694815 +11719270 70 17704354359823185390 +12082328 90 9511462222123645689 +12144603 126 18059575832588656184 +12166972 35 18260267455859127740 +13685833 64 18260265235429016022 +14118638 360 15719663278418832249 +14251764 18 18201718466327755647 +14294032 229 16916245264003711849 +14344974 52 12319730359905807139 +14400156 162 18334299726310770211 +14849402 71 18269556199121370145 +14933364 13 18334292067455588277 +15183329 4 18272077297272416855 +15301273 46 17749103379799238623 +15352257 5 17894630348873581643 +15419008 47 17385437717641035245 +15510794 2 18186238429931941831 +15716309 27 18409448098968364991 +1577012 14 17917988420848012213 +17093844 174 13830127309316816047 +1754911 235 8070024489184173474 +19301679 30 17915463805540197502 +19841028 212 18337669695117370538 +20105231 36 18333735688871461522 +20554085 129 15267341807991089734 +21150785 3 11530484428201230823 +21267235 1 18340768157469660758 +21315763 28 18411980278214935829 +21792961 116 18338789014526841917 +23081809 10 17917138502807559671 +23522609 53 18057620930584057357 +23569943 247 16446422747659856610 +246663 6 17312824870752831683 +2747138 104 16950003647390265445 +3009799 131 13326855539346267555 +3178227 256 18341895186214690102 +328311 84 18113616768215003918 +3383291 50 16588312709179988963 +34797466 226 16805325513697770590 +4073 2 18188209939230519530 +4098825 35 18335700524924094633 +437795 51 17894911810843973786 +45377200 153 16226344689191118571 +5385378 56 17060063605631097679 +68570916 9 18268992153945500815 +9953998 17 18333455344667719483 +999808 66 18186804686651374619 + +> +542.27 +28.18 +2.07 +1.07 +26.19 +0.32 +0.08 +-5.88 +-8.61 +-3.65 +-0.09 +1.89 +-0.04 +-0.83 + +> +1179.324 + +> +296.9 + +> +2 +5 +10 + +$$$$ +3166 + -OEChem-09031415243D + + 54 55 0 1 0 0 0 0 0999 V2000 + 1.0490 -0.2103 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0459 -0.2865 1.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7093 -0.5649 0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0259 1.2940 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2257 1.5075 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0583 2.4831 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3049 -0.0096 -0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9317 2.8314 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7680 3.8054 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9652 4.0099 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2204 -1.2205 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0556 -0.1772 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0672 -2.2860 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2127 -1.2658 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2997 -0.3888 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4134 -0.4025 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9063 -3.3964 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0517 -2.3763 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8985 -3.4416 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1604 0.7005 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7022 -1.0627 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4800 0.5274 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9241 -0.0702 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3855 1.2795 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9709 0.7118 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8876 1.5041 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 2.5290 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2445 2.3775 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9796 0.0633 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7408 2.9802 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3949 2.7925 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1042 3.8242 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0629 4.6353 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6133 4.1365 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4892 4.9324 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2965 -2.2644 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3513 -0.4779 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4184 0.4331 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2799 -1.3386 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2036 -1.2379 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3469 0.5059 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7864 -4.2264 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8200 -2.4153 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5507 -4.3070 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4407 1.0243 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2215 1.5275 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3519 -2.0136 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6505 -1.3161 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4612 -0.3396 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3305 0.4305 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6737 1.4108 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6061 -0.5224 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4075 0.8553 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0137 0.1769 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 23 54 1 0 0 0 0 +M END +> +3166 + +> +1 + +> +1 +155 +142 +50 +62 +61 +127 +158 +102 +60 +55 +71 +124 +168 +146 +123 +59 +28 +87 +96 +119 +81 +103 +173 +26 +8 +166 +24 +36 +16 +104 +101 +43 +53 +174 +152 +82 +67 +92 +88 +160 +172 +6 +49 +167 +32 +151 +117 +25 +45 +129 +109 +143 +33 +15 +111 +113 +18 +22 +48 +110 +54 +65 +66 +112 +27 +17 +57 +114 +135 +128 +13 +42 +47 +69 +118 +145 +133 +93 +9 +74 +73 +171 +23 +68 +95 +83 +35 +144 +14 +84 +72 +70 +176 +164 +156 +136 +98 +37 +19 +7 +116 +76 +134 +40 +131 +39 +162 +126 +75 +108 +153 +52 +105 +64 +44 +4 +141 +99 +21 +58 +63 +10 +90 +31 +51 +46 +147 +29 +2 +56 +107 +30 +159 +175 +80 +115 +140 +34 +78 +161 +132 +157 +94 +137 +85 +120 +77 +12 +79 +20 +97 +165 +148 +100 +91 +11 +121 +139 +86 +3 +163 +38 +5 +149 +122 +125 +138 +89 +106 +41 +130 +154 +150 +169 +170 + +> +20 +1 -0.43 +11 -0.14 +12 0.66 +13 -0.15 +14 -0.15 +15 0.28 +16 0.27 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 0.27 +21 0.27 +3 -0.81 +36 0.15 +37 0.15 +42 0.15 +43 0.15 +44 0.15 +7 0.2 + +> +10.2 + +> +4 +1 2 acceptor +1 3 cation +6 11 13 14 17 18 19 rings +6 4 5 6 8 9 10 rings + +> +23 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C5E00000001 + +> +43.5086 + +> +20.297 + +> +10411042 1 18193553604797272731 +105312 117 18265895752770310485 +10912923 1 17458065967662827910 +11056379 131 18410019835865984166 +11069576 57 16473726279889288711 +11101153 10 18117561945418109708 +12035758 1 18340785792747679843 +12553582 1 18264477559186489379 +12616971 3 16732981986633763144 +12788726 201 18260822700994375291 +13583140 156 17989197141087022974 +14251757 5 18340204098708003073 +14508225 48 18197481030408868671 +14713325 29 18410582747333459291 +14844126 61 18408878555696975155 +15042514 8 18410299125094341317 +15131766 46 15142970606191824430 +15463212 79 18115582643376130891 +15842332 3 17678159539010361426 +16087824 20 18336825309374031165 +17539 30 18340195371735053239 +17844677 252 18410577310273900248 +1813 80 18126300859065621039 +20101258 96 18337116777673814993 +21033650 10 18190206541246720486 +2132832 1 18042127712083631044 +21426921 1 18409449184766863799 +22224240 67 18198630930904853929 +22393880 68 18341055117130651718 +23402539 116 18114456855318104138 +23557571 272 18340498802294463302 +23598288 3 18262252078894626157 +255183 451 17908986857303325583 +268830 7 16660652851883755452 +44062 13 18340771451419543366 +4409770 3 18409445861285064191 +497634 4 17774460363818683064 +5219985 13 17901380091763847221 +531348 171 18265342720503393782 +5969126 39 18270385213634315743 +633830 44 17313397673725278914 +9981440 41 18048318838922018905 + +> +456.61 +13 +4.6 +1.3 +29.06 +2.36 +-0.02 +-2.45 +-0.88 +-10.14 +-0.77 +1.33 +-0.24 +1.25 + +> +925.273 + +> +265.3 + +> +2 +5 +10 + +$$$$ +3162 + -OEChem-09031415243D + + 42 43 0 1 0 0 0 0 0999 V2000 + 0.5131 -1.1100 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1935 -1.2932 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0896 2.0443 1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4700 -0.2597 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8725 -0.7085 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1724 1.1656 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3111 -0.4867 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8263 -0.7199 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8237 -1.6678 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9550 0.0147 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9877 -1.8146 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2004 1.4084 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2303 -0.3932 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2631 -2.2224 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0741 2.7114 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3845 -1.5116 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4711 0.0796 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1479 -2.2180 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3514 3.3001 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3562 3.6814 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5666 -0.0060 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2620 -1.5562 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1585 -0.0713 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0252 0.2981 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9925 -0.7932 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6100 -2.6876 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6703 -1.6776 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8513 0.8883 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1400 -2.3922 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4144 0.6459 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1034 0.1605 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3837 -3.0933 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0698 2.9704 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3774 -1.8291 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9915 0.8138 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1810 0.2696 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5437 0.2946 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1711 -1.9766 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1035 -2.1959 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9561 -3.2444 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5656 4.0188 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5737 4.7033 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 29 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 42 1 0 0 0 0 +M END +> +3162 + +> +0.8 + +> +5 +15 +13 +25 +23 +24 +29 +30 +33 +10 +22 +4 +28 +32 +31 +8 +26 +2 +27 +16 +6 +18 +17 +11 +9 +20 +14 +12 +3 +19 +1 +21 +7 + +> +28 +1 -0.56 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.27 +18 0.27 +19 0.16 +2 -0.81 +20 -0.15 +28 0.15 +29 0.15 +3 -0.62 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +4 0.57 +41 0.15 +42 0.15 +5 -0.14 +6 0.17 +8 0.28 +9 0.27 + +> +6 + +> +5 +1 1 acceptor +1 2 cation +1 3 acceptor +6 3 6 12 15 19 20 rings +6 5 10 11 13 14 16 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C5A00000005 + +> +73.6839 + +> +25.371 + +> +10922049 32 8862942788053099532 +11045515 52 18334575737345099556 +11101153 10 18335149687722583564 +12553582 1 18336253574851843915 +12788726 201 18116709612893717970 +12916754 54 18200597986986515266 +13004483 165 18339354167629947070 +13009979 54 18130797797525594307 +13132413 78 18411704270563086789 +13134695 92 18340768255673887285 +13149001 5 17750522955888886115 +13590594 115 18335709317250216001 +13681431 1 18262240048390776824 +14170010 4 18338794636934242857 +14178000 29 18341889735822024927 +14181834 199 18197505227553033013 +14251757 17 16153712067440346316 +14347332 77 18193276296118388758 +14790565 3 17835241147348908985 +14910302 57 17771922540927518054 +14955137 171 18267043737757717659 +15848702 151 18339634663274505713 +15849732 13 18270131102326784129 +167882 2 17974571604633819308 +16945 1 18192151714285841009 +17357779 13 18266719368647079765 +17980427 23 17632864126986283945 +1813 80 18335410296598228538 +187816 3 17603872178135494794 +200 152 18260549992030103914 +20600515 1 18131642174604424431 +20671657 53 18341614857994065807 +21029758 27 18408047307779228419 +21041028 32 18262537934965273905 +21330990 113 18057611957979897651 +21339142 126 18266178335948900602 +21339142 36 18337946788377235844 +21452121 71 18200882879960205953 +21524375 3 17033298482076175313 +23175994 123 18113628888723586987 +23352939 185 18343304781770188280 +23402539 116 18335983073701041130 +23419403 2 17915996062908326616 +23557571 272 18340492149648883390 +23559900 14 17916855932561674803 +23566358 27 17975421523016948675 +25147074 1 17915471704058894795 +283562 15 18189898621761073770 +4409770 3 18047741612259363725 +497634 4 17703239404115166850 +532947 4 18051138291783906708 +57262259 84 18338514115018317988 +6443956 14 18339358690209475636 +6992083 37 18271539602190874179 +70251023 43 18337113371955179570 +7164475 11 18117831106533444658 +7364860 26 18124873710173371945 +7399639 24 18201706333488574178 +81228 2 18118704126991310322 + +> +395.76 +7.67 +3.73 +1.31 +4.69 +3.92 +0.27 +-8.33 +-1.48 +1.32 +-1 +-0.31 +0.36 +-0.35 + +> +833.117 + +> +223.4 + +> +2 +5 +10 + +$$$$ +3157 + -OEChem-09031415243D + + 58 62 0 1 0 0 0 0 0999 V2000 + -5.6026 0.7423 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5986 -1.6991 1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1539 2.4656 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6164 -2.8595 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1007 -0.6681 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2207 1.2290 0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6514 1.0362 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6320 -0.2548 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6931 2.0605 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7252 3.0847 -1.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5690 -0.0311 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3383 2.3522 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1290 -0.1206 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0507 2.3053 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6037 1.4053 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4353 0.2108 0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0293 0.9470 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8085 -0.5571 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5990 -0.1951 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9620 -0.3482 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5912 -1.3833 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7242 0.7515 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0231 1.9323 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6285 -1.5476 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6561 0.0833 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1142 0.6420 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6183 -2.3128 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0105 -1.6644 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7544 -0.5686 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6898 -0.8411 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6681 -2.0396 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7311 -3.7771 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9368 -0.3800 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5889 -0.0920 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1305 -0.8820 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1127 2.2965 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8603 3.2990 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1134 -0.1599 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2949 -1.0601 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2753 2.4164 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5676 3.1577 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9546 -0.4300 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9210 -0.9147 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3812 0.0618 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0621 -2.4162 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6764 1.0102 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7189 1.4789 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6141 -3.2447 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5107 -0.6297 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4724 -2.7590 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1563 3.9050 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6526 3.2518 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2422 -4.6726 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3208 -3.3507 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7422 -4.0684 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7325 -1.0617 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8024 0.6560 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9774 -0.5133 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 28 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 17 2 0 0 0 0 + 8 20 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 23 2 0 0 0 0 + 10 23 1 0 0 0 0 + 10 51 1 0 0 0 0 + 10 52 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 25 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 24 2 0 0 0 0 + 21 27 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 2 0 0 0 0 + 24 28 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 29 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 31 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 2 0 0 0 0 + 30 49 1 0 0 0 0 + 31 50 1 0 0 0 0 + 32 53 1 0 0 0 0 + 32 54 1 0 0 0 0 + 32 55 1 0 0 0 0 + 33 56 1 0 0 0 0 + 33 57 1 0 0 0 0 + 33 58 1 0 0 0 0 +M END +> +3157 + +> +1 + +> +1 +27 +99 +111 +113 +120 +93 +100 +30 +91 +10 +38 +36 +23 +37 +48 +34 +25 +84 +92 +5 +52 +6 +62 +110 +53 +39 +83 +117 +115 +101 +69 +89 +95 +12 +79 +107 +65 +61 +18 +80 +15 +66 +94 +3 +17 +119 +54 +59 +21 +31 +112 +104 +64 +88 +118 +60 +73 +22 +50 +40 +56 +96 +32 +76 +42 +35 +20 +97 +26 +77 +19 +2 +106 +78 +108 +13 +70 +41 +109 +90 +75 +9 +24 +86 +103 +114 +98 +74 +47 +14 +43 +71 +85 +45 +87 +16 +67 +58 +4 +68 +82 +8 +105 +102 +29 +116 +63 +72 +11 +55 +46 +44 +28 +57 +49 +33 +81 +51 +7 + +> +40 +1 -0.36 +10 -0.9 +11 0.3 +12 0.3 +13 0.37 +14 0.37 +15 0.57 +16 0.34 +17 0.72 +18 0.28 +19 0.08 +2 -0.36 +20 0.31 +21 0.08 +23 0.41 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +28 0.08 +29 0.08 +3 -0.57 +30 -0.15 +31 -0.15 +32 0.28 +33 0.28 +4 -0.36 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.36 +50 0.15 +51 0.4 +52 0.4 +6 -0.66 +7 -0.84 +8 -0.62 +9 -0.62 + +> +7 + +> +12 +1 1 acceptor +1 10 donor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +4 7 8 9 17 cation +6 1 2 16 18 19 21 rings +6 19 21 25 27 30 31 rings +6 20 22 24 26 28 29 rings +6 6 7 11 12 13 14 rings +6 8 9 17 20 22 23 rings + +> +33 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000C5500000001 + +> +139.7442 + +> +60.989 + +> +10 15 10879996869973114597 +10066227 49 18410572877535744335 +10162869 55 18333731334691670300 +10391435 84 18261671587899278899 +10930396 42 13830134997704362659 +11135609 99 18341612658923253294 +11135926 11 18261112951032155731 +11386260 185 17313108591913407100 +11410812 94 16878494648934225564 +11456790 92 11815625134367549278 +11672396 167 18265048038323237770 +12082328 90 18411132512069552781 +12124843 1 18114453566238228159 +12539765 74 11674877771123038504 +13008946 170 18265616666439975340 +13782708 43 18272935998610783792 +13811026 1 18334856129837070609 +14178184 131 17988076829049730047 +14931854 50 17894909620858837931 +150020 25 17894345601532256575 +15064986 266 18041003943351011169 +15183329 4 17603579730023511137 +15198563 99 16733260145336891533 +15320294 125 17632008732635767837 +15519825 34 15051719937838658741 +1577012 14 18340780272707934608 +15979999 66 18113619010009494765 +16126227 98 8574709109931497129 +18603816 31 17489579113730104879 +19301676 85 18333734628410243763 +19841028 212 18336542708235336914 +20028762 73 18340207397586148090 +20105231 36 17846505795411562454 +2026 5 18341050722925810495 +21130935 74 18129382597433251618 +21197605 99 18272371932921310398 +212700 22 18410006641463258731 +21585482 111 10087377616048756771 +21585483 132 18189608363502974826 +21792961 116 18040998462914251779 +22149856 69 16629981953072098123 +22956985 138 17128759906929173934 +23081809 10 18272098205606392969 +23389318 12 18334863835741778844 +23522609 53 17984174610432045505 +23559900 14 18190737721633515057 +23576562 1 15503232240011444679 +249057 25 18340219530457497624 +25025965 108 17988346102103454567 +3004659 81 18113334227949396929 +335352 9 18261397759093112660 +3383291 50 18343021111838972451 +3504750 166 18198349442331026257 +3633792 109 17967532371988733437 +3918712 181 11386953115882981582 +397830 11 11743840292122420717 +406291 66 18342457010770791367 +42767 28 17894349995046203467 +439807 62 18412828001806779081 +44880568 143 17167577202907000357 +4516262 110 18117845619513294860 +4756088 132 17471006978604235154 +504579 68 17676202472874325771 +54039377 194 18343302561018895246 +5470011 282 18114464556510782469 +5718773 13 18412825759300983595 +6081469 158 17675922092623704423 +6201320 82 14636246272677764143 +6328613 192 8286199444461439143 +9555976 147 17774174378847653129 +9689198 14 9871751312514012981 +9953998 17 12679464206030767367 +9962374 69 18341885333912738294 + +> +624.87 +30.41 +3.1 +1.03 +12.28 +0.74 +-0.04 +21.81 +-6.55 +-3.21 +-0.23 +1.38 +0.02 +-1.03 + +> +1370.598 + +> +334.4 + +> +2 +5 +10 + +$$$$ +3151 + -OEChem-09031415243D + + 54 58 0 0 0 0 0 0 0999 V2000 + -8.6827 1.2498 1.0792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1701 0.5586 -2.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3422 -2.1028 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5403 -2.0595 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2044 -0.1669 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3846 1.1418 -1.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5870 -0.5268 -0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7414 0.1735 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1682 -0.9540 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7896 -2.1459 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9330 -0.1028 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6215 -2.9300 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2061 -0.9546 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6639 -2.8337 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9249 -1.9787 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4739 0.0434 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1199 0.5126 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4225 -1.3459 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1937 0.8484 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0258 -0.4054 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4892 1.2431 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5815 0.8463 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3409 -0.0177 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9388 -0.9731 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9050 1.2675 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0645 0.7975 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5291 1.7211 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2431 2.5712 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8472 3.0513 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1892 3.4717 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5315 -1.3502 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5105 -1.8182 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6538 -2.8109 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1885 0.6882 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5787 0.4048 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9416 -3.4080 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3545 -3.7316 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0461 -0.2689 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0720 -1.3333 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4139 -3.2860 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8962 -3.6572 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8087 -1.2211 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7196 -2.6356 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6908 -2.1458 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6459 -0.7444 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6638 1.7110 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4895 -1.0314 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0321 1.8700 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8030 -0.3565 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7532 0.2038 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4952 1.4108 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2742 2.8924 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0488 3.7751 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4039 4.5124 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 24 2 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 46 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 50 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 18 44 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 48 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 27 2 0 0 0 0 + 23 26 1 0 0 0 0 + 23 49 1 0 0 0 0 + 25 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 27 51 1 0 0 0 0 + 28 30 1 0 0 0 0 + 28 52 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 53 1 0 0 0 0 + 30 54 1 0 0 0 0 +M END +> +3151 + +> +0.8 + +> +2 +62 +17 +115 +205 +212 +141 +185 +284 +56 +274 +145 +204 +41 +77 +207 +286 +193 +280 +156 +101 +235 +51 +109 +154 +195 +102 +90 +242 +173 +34 +143 +186 +116 +135 +21 +27 +262 +1 +283 +60 +248 +245 +216 +213 +196 +3 +167 +127 +20 +18 +178 +264 +67 +72 +219 +14 +236 +190 +83 +252 +275 +87 +149 +139 +182 +91 +114 +46 +241 +170 +276 +37 +76 +198 +183 +171 +49 +211 +257 +33 +95 +188 +192 +48 +32 +144 +44 +285 +232 +64 +215 +249 +137 +189 +69 +181 +97 +254 +12 +153 +246 +30 +57 +122 +50 +66 +271 +6 +244 +210 +168 +277 +279 +260 +225 +22 +222 +8 +79 +108 +53 +229 +130 +147 +80 +47 +82 +103 +208 +238 +161 +269 +136 +172 +157 +217 +243 +100 +258 +267 +128 +259 +54 +194 +175 +265 +123 +158 +206 +230 +113 +152 +35 +26 +111 +132 +268 +88 +176 +234 +104 +250 +220 +163 +70 +125 +110 +10 +237 +272 +133 +120 +38 +251 +81 +92 +187 +202 +233 +140 +155 +105 +4 +124 +43 +253 +24 +118 +129 +148 +282 +184 +179 +200 +218 +146 +228 +98 +84 +221 +160 +142 +191 +89 +151 +197 +7 +165 +13 +214 +261 +231 +278 +16 +36 +42 +55 +180 +23 +227 +131 +99 +270 +263 +126 +31 +134 +107 +63 +150 +94 +209 +112 +15 +239 +11 +203 +78 +28 +266 +224 +74 +9 +85 +201 +177 +19 +226 +29 +106 +59 +199 +162 +117 +58 +40 +5 +45 +39 +174 +164 +247 +96 +255 +86 +65 +273 +93 +119 +169 +68 +240 +159 +121 +138 +25 +281 +52 +75 +166 +71 +61 +256 +73 +223 + +> +36 +1 -0.18 +12 0.27 +13 0.27 +14 0.27 +16 0.12 +17 0.69 +18 0.3 +19 0.12 +2 -0.57 +20 -0.15 +21 -0.15 +22 0.12 +23 -0.15 +24 0.69 +25 0.12 +26 0.18 +27 -0.15 +28 -0.15 +29 -0.15 +3 -0.57 +30 -0.15 +4 -0.81 +46 0.37 +47 0.15 +48 0.15 +49 0.15 +5 -0.48 +50 0.37 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +6 -0.55 +7 -0.48 +8 -0.55 +9 0.3 + +> +6.2 + +> +10 +1 2 acceptor +1 3 acceptor +1 4 cation +1 6 donor +1 8 donor +5 5 6 16 17 19 rings +5 7 8 22 24 25 rings +6 16 19 20 21 23 26 rings +6 22 25 27 28 29 30 rings +6 4 9 10 11 12 13 rings + +> +30 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00000C4F00000002 + +> +82.1477 + +> +50.948 + +> +10 15 17749111092716755946 +10411042 1 17906736904658113954 +10673678 19 18343589542238845443 +11017883 126 17203335447356880414 +11456790 92 18261668174228356336 +11497681 19 18126560348753979807 +11796584 16 13182727144019208175 +12422481 6 17895202155128064767 +12623949 98 11386629790659775832 +12664476 115 18114181912859822884 +12788726 201 17131563777095713296 +13402501 40 18259981574646378268 +13617811 41 15913331269415021793 +13627175 23 17846227635679768153 +14251764 75 18339081626396215112 +15064981 194 18197233626948793726 +15183329 4 15339122342568447433 +15419008 47 17967814925081656172 +15840311 113 18411706478339631973 +18335252 114 18340762654988839662 +18608769 82 17822015319308561842 +19304671 126 17916880135568174364 +19309040 13 18057606679987889700 +19315092 285 12179832910348467316 +20691028 202 18343301487509160321 +20715895 44 18342457071664756970 +21033648 29 18041841826639340682 +21716022 299 14691185517767429262 +22122407 14 18270411494734535057 +22224240 67 18261115158661371347 +23559900 14 18272650182519538642 +23569914 2 17172879013363515149 +249057 3 18272373053907592646 +2838139 119 18410283705808548598 +3014063 24 7853857182799958625 +3472631 163 18343866640775789454 +34797466 226 18201160958171972335 +394071 54 18342182150064432517 +397830 11 18262811777669087715 +4093350 32 17704075084053859188 +437795 51 18407761438987592809 +44317340 157 18201717383758659162 +4625314 4 18410009902398023183 +5312510 48 18412543232495258968 +552612 73 18338799039091573227 +58902169 19 17846492621733898766 +5911458 16 17846507993807226465 +59682541 35 18040444295973869443 +6697151 62 17175425331779950419 + +> +582.61 +22.42 +3.27 +1.34 +11.97 +0.25 +0.47 +13.78 +-3.65 +-5.93 +-0.5 +2.19 +0.19 +1.01 + +> +1262.424 + +> +321 + +> +2 +5 +10 + +$$$$ +3132 + -OEChem-09031415243D + + 32 32 0 1 0 0 0 0 0999 V2000 + 0.9911 3.2784 0.9883 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6581 -0.1449 1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0544 0.5096 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9055 -1.5582 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8389 -0.3424 -0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0316 1.2811 -0.7849 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1396 0.6456 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3903 2.3855 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1598 -0.0421 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8600 0.1965 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9997 -1.3848 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2392 0.6811 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7416 -1.3827 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9429 -2.0206 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1824 0.0455 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0342 -1.3054 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0068 -0.8423 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6783 1.7579 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6384 1.4197 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7496 -0.0775 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9884 1.9700 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0069 3.1281 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1565 -1.9534 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3664 1.7326 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9417 0.0049 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0063 -1.9712 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2368 -2.0137 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8280 -3.0726 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0325 0.6022 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5264 3.7560 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7688 -1.8004 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8859 0.8360 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 30 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 17 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 17 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 31 1 0 0 0 0 +M END +> +3132 + +> +0.8 + +> +1 +39 +77 +129 +141 +130 +41 +21 +125 +142 +126 +76 +117 +22 +108 +29 +57 +101 +59 +43 +70 +94 +28 +85 +96 +19 +110 +102 +105 +137 +68 +60 +148 +5 +49 +121 +99 +111 +134 +120 +93 +31 +80 +78 +128 +20 +72 +104 +54 +153 +27 +2 +46 +47 +91 +149 +119 +11 +143 +97 +144 +82 +25 +30 +67 +4 +113 +131 +58 +135 +151 +13 +140 +45 +9 +34 +35 +23 +36 +40 +52 +124 +33 +65 +44 +127 +95 +64 +92 +84 +8 +66 +48 +98 +132 +83 +75 +16 +6 +109 +74 +152 +50 +17 +138 +112 +79 +32 +69 +150 +10 +100 +61 +146 +24 +107 +42 +147 +103 +114 +86 +89 +53 +139 +81 +115 +71 +106 +37 +7 +14 +51 +3 +136 +87 +62 +118 +133 +90 +38 +18 +26 +123 +15 +116 +55 +73 +88 +12 +122 +145 +56 +63 + +> +25 +1 -0.41 +10 0.57 +11 -0.15 +12 -0.15 +13 0.36 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.66 +2 -0.57 +23 0.15 +24 0.15 +25 0.37 +28 0.15 +29 0.15 +3 -0.65 +30 0.18 +31 0.15 +32 0.5 +4 -0.57 +5 -0.73 +6 0.06 +7 0.14 +8 0.23 +9 -0.14 + +> +7 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +3 3 4 17 anion +6 9 11 12 14 15 16 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000C3C00000001 + +> +35.7263 + +> +30.505 + +> +10465860 250 18411417289100419670 +10922049 32 8934998170262199256 +12633257 1 18129119951382202555 +12714826 92 17967805016549217253 +12892183 10 17059788732077096823 +13533116 47 18195528332123334419 +14787075 74 18115869771094142752 +15209289 33 17968099754495902819 +15375462 189 18187081749879066290 +15527383 91 18411142471750474177 +17804303 29 18335709364336028871 +17841504 4 18268996547723209989 +18186145 218 12396306971047866791 +18785283 64 18048311442925291320 +19422 9 17895206527410144319 +200 152 15647058131610899766 +20281475 54 18260832647642494007 +20300324 65 9079111151141713251 +20600515 1 18266189344013722293 +20681677 274 18195532712799767195 +21041028 32 18272375282283430337 +21061003 4 18341606031725359757 +2297311 6 18270412594367345422 +23175994 123 18342741788819452069 +23402539 116 18270670978903449439 +23557571 272 18129104416522299236 +23558518 356 17551799114217993884 +23559900 14 18336257930581249310 +26918003 58 18335413522472115062 +305870 269 17768528644426354257 +3286 77 18336832012773358295 +351380 180 9655574093493491750 +458136 41 17832151888814815853 +5902787 121 18335979843763808554 +633830 44 12469194585049017342 +7364860 26 18198063792545434873 +81228 2 17913228471876815944 +83771 10 18333452053546539951 + +> +331.11 +8.05 +2.67 +1.11 +3.86 +2.13 +-0.15 +-5.2 +2.13 +0.92 +0.82 +-0.27 +0.18 +0.54 + +> +662.977 + +> +195.7 + +> +2 +5 +10 + +$$$$ +3114 + -OEChem-09031415243D + + 54 55 0 1 0 0 0 0 0999 V2000 + 0.0194 0.9165 2.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2177 0.5965 -0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6156 0.8873 -1.2239 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1760 2.6073 1.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7627 0.5447 0.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0474 1.4753 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4211 1.8195 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6037 0.9050 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1625 -0.1168 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1203 -0.8673 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2598 0.3295 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6273 1.3392 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4261 -0.3798 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6633 1.5924 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7694 0.7543 -2.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7218 -0.4931 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6342 -1.8597 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9174 -1.0259 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0121 -0.3878 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0581 -3.1262 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4936 -2.2924 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3430 -0.5616 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0058 -3.3426 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9153 0.6973 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8111 -0.0119 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2755 1.4547 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5223 2.4634 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7959 2.5627 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4241 2.3380 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0720 1.6150 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7059 -1.0660 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6577 -0.7432 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4005 -0.1996 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9533 -1.1836 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7051 1.6686 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1273 1.0411 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2903 2.6208 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8239 1.0005 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7560 0.1907 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2152 1.6741 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3055 -0.2511 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6587 -0.1919 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7633 -1.5773 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4726 -1.7726 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4199 -0.2742 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6426 -0.8010 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1023 3.2099 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7501 2.9552 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4399 -3.9457 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3318 -2.4597 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0149 -1.1219 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4563 -4.3279 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2304 1.1459 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8447 -0.1342 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 12 1 0 0 0 0 + 4 47 1 0 0 0 0 + 4 48 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 17 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 19 2 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 49 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 53 1 0 0 0 0 + 25 54 1 0 0 0 0 +M END +> +3114 + +> +0.8 + +> +2 +1 +4 +6 +3 +5 + +> +31 +1 -0.57 +10 -0.14 +11 0.17 +12 0.57 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.16 +25 -0.15 +3 -0.62 +4 -0.8 +44 0.15 +45 0.15 +46 0.15 +47 0.37 +48 0.37 +49 0.15 +5 0.35 +50 0.15 +51 0.15 +52 0.15 +53 0.15 +54 0.15 +7 0.27 +8 0.27 +9 0.27 + +> +8 + +> +8 +1 1 acceptor +1 2 cation +1 3 acceptor +1 4 donor +3 8 13 14 hydrophobe +3 9 15 16 hydrophobe +6 10 17 18 20 21 23 rings +6 3 11 19 22 24 25 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000C2A00000002 + +> +192.9363 + +> +40.594 + +> +10165383 225 18334022670417504677 +10863032 1 18042134300367900214 +10948715 1 16588297242153435733 +11578080 2 18050856807837421096 +12011746 2 18334013921669473007 +12035758 1 18340205301119290851 +12293681 4 17917443033421916233 +12403814 3 17095244739219096621 +12592029 89 17895480211342683826 +12633257 1 17842309070364145363 +12714826 92 18191035697251954626 +12715332 25 18335135393064210642 +12788726 201 17916877807431805408 +13140716 1 18261669398003910720 +13149001 5 18199739409553288336 +133893 2 17612563671798261543 +14251751 93 17022891350672820662 +14787075 74 18412829066663100415 +15209289 33 18343017792071053235 +16752209 62 18338238283813847994 +16945 1 18129361766129521061 +17349148 13 18267864987318743402 +17492 54 17749389321125407279 +17980427 23 11747516985627009607 +18981168 100 17825648196110990172 +20600515 1 18340496629431797988 +20691752 17 18195498528664688029 +21330990 113 18261127261108850547 +22907989 373 18115307924335738350 +23227448 37 15937555808181898756 +23402539 116 17846775175100710996 +23419403 2 17913776294902238354 +23559900 14 18413107286925045208 +238 59 17899380200571596671 +2748010 2 17978777227755779414 +298252 57 17603853465205228188 +34934 24 17844245121351580177 +4340502 62 18265635199148906713 +69090 78 17748548147269116524 +70251023 43 17058338566713455501 +81228 2 17682947053124321523 + +> +493.68 +6.77 +2.73 +2.09 +3.45 +2.32 +0.15 +-1.86 +1.39 +-0.95 +-0.59 +-0.78 +-0.86 +0.12 + +> +1055.553 + +> +271.9 + +> +2 +5 +10 + +$$$$ +3110 + -OEChem-09031415243D + + 37 38 0 1 0 0 0 0 0999 V2000 + 3.9543 -0.7613 -0.8059 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0150 -1.6712 0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2107 -0.1995 -1.2991 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.0941 -2.0077 -0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 -0.7376 -1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8269 1.6156 -0.1590 N 0 0 1 0 0 0 0 0 0 0 0 0 + -1.2069 0.2675 -0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1872 0.1008 1.1121 N 0 0 3 0 0 0 0 0 0 0 0 0 + 0.9907 0.5085 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4744 1.7069 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0995 -0.4730 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4519 0.4201 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5564 -0.1654 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1753 3.0210 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2447 2.3867 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3088 -0.6178 2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8594 -1.5177 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5946 0.7566 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1874 -1.9437 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9227 0.3306 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2190 -1.0195 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2730 0.4858 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3964 1.3889 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4623 3.3756 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0756 2.9668 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5197 3.7693 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2746 3.4535 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2315 2.1105 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5357 2.2437 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0608 -0.1451 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6006 -1.6574 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3630 -0.6194 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0877 -2.2634 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4066 1.8101 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4190 -2.9939 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7260 1.0485 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2531 -1.3512 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 2 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 37 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +3110 + +> +0.6 + +> +5 +33 +12 +45 +9 +36 +39 +14 +42 +23 +41 +43 +32 +18 +13 +19 +10 +44 +2 +15 +16 +37 +35 +27 +34 +22 +29 +7 +20 +24 +8 +30 +11 +40 +25 +6 +17 +38 +31 +28 +21 +4 +3 +26 +1 + +> +26 +1 1.34 +10 -0.04 +11 0.62 +12 0.47 +13 0.12 +14 0.14 +15 0.37 +16 0.37 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +3 -0.82 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +4 -0.82 +5 -0.82 +6 -0.49 +7 -0.16 +8 -0.84 +9 0.11 + +> +4 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 8 cation +4 1 3 4 5 anion +5 6 7 9 10 11 rings +6 13 17 18 19 20 21 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C2600000005 + +> +80.2033 + +> +40.666 + +> +10692045 39 11891599300556484228 +11128504 68 17748832929497388862 +11140007 195 17846780710812571249 +11543360 7 15213297543273898603 +12236239 1 17530684290449385366 +12553582 1 18261661624023486131 +12633257 1 14189573052592133660 +13675066 3 17775277300968598473 +14252887 29 18271238417324568032 +14790565 3 17476368197174182945 +15536298 74 18268423714971107873 +15848700 24 18413102874811957812 +15848702 151 18131072636439955927 +1601671 61 18410575054993972717 +16752209 62 18187638051222899041 +16945 1 18265315266776713865 +17492 89 18053380183060664919 +17804303 29 18412262852851123161 +1813 80 18187080680664428829 +18186145 218 18188479289798948065 +18222031 100 18340473548155846199 +19141452 34 17989204871796398255 +20374829 77 18343022168648288326 +20645477 70 18266451199769052647 +20871999 31 18336833000441834620 +21033648 29 17060043823158892475 +21267235 1 18338803411869218979 +21285901 2 18272098140854388030 +221490 88 18193842758906158723 +2215653 11 18131064918657999375 +22182313 1 18189872344882521237 +2255824 54 17969495086159269569 +22950370 63 18411142419852092419 +23402539 116 18335702724137280454 +23557571 272 18271248214545935476 +23559900 14 18131066073698584561 +23622692 88 13542463159672319208 +2748010 2 18119218818576948125 +2838139 119 13334736894566002358 +29717793 49 18130216173370712247 +3004659 81 18260832553944841822 +312423 11 17169261546929267066 +335352 9 18412826872546930581 +345986 75 14763513608650544510 +4990 188 18342459235600371074 +7364860 26 18127689554988860344 +9709674 26 18195806504053845155 + +> +397.6 +9.84 +2.38 +1.32 +2.81 +1.3 +-0.25 +-4.96 +2.18 +0.06 +0.24 +-1.64 +-0.14 +0.38 + +> +826.236 + +> +229.1 + +> +2 +5 +10 + +$$$$ +3108 + -OEChem-09031415243D + + 76 79 0 0 0 0 0 0 0999 V2000 + 5.0685 -1.8310 -2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1909 -0.0906 2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0698 1.8294 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1895 0.0940 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5136 -2.9420 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5136 2.9416 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5964 -1.9105 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5964 1.9101 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7580 0.4838 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7580 -0.4842 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6868 -0.8508 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6869 0.8512 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0570 -4.1272 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4416 -3.1940 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0579 4.1269 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4430 3.1934 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0503 -5.0824 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5490 -4.1537 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0488 5.0822 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5498 4.1532 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9803 -5.4269 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9803 5.4265 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2547 -1.7712 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2547 1.7707 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4134 0.5612 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4134 -0.5617 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2786 -0.7562 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2786 0.7558 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3342 -2.1471 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5020 0.3469 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3336 2.1477 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5025 -0.3463 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3728 -2.7244 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6198 0.8978 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3730 2.7234 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6195 -0.8955 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6298 -3.8413 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7435 -4.6356 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8781 -3.6409 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9032 -2.2901 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6316 3.8411 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7436 4.6352 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8803 3.6403 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9050 2.2895 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6087 -5.9980 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6331 -4.6182 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1950 -3.6551 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1766 -4.4064 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6067 5.9979 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6308 4.6183 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1949 3.6548 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1784 4.4058 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4320 -5.9945 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7964 -6.0655 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4329 5.9939 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7959 6.0652 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8394 -2.8399 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3644 -2.0439 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1056 1.1072 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5082 0.1092 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3636 2.0453 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8380 2.8411 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5088 -0.1087 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1069 -1.1077 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9001 -3.6836 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3694 -2.8816 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2706 1.7779 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6469 1.1837 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8999 3.6829 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3698 2.8797 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2707 -1.7754 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6464 -1.1813 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0825 -2.2382 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2606 0.3010 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0842 2.2355 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2585 -0.2965 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 33 1 0 0 0 0 + 1 73 1 0 0 0 0 + 2 34 1 0 0 0 0 + 2 74 1 0 0 0 0 + 3 35 1 0 0 0 0 + 3 75 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 76 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 23 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 24 2 0 0 0 0 + 8 28 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 27 2 0 0 0 0 + 10 26 1 0 0 0 0 + 10 28 2 0 0 0 0 + 11 27 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 49 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 29 33 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 30 34 1 0 0 0 0 + 30 59 1 0 0 0 0 + 30 60 1 0 0 0 0 + 31 35 1 0 0 0 0 + 31 61 1 0 0 0 0 + 31 62 1 0 0 0 0 + 32 36 1 0 0 0 0 + 32 63 1 0 0 0 0 + 32 64 1 0 0 0 0 + 33 65 1 0 0 0 0 + 33 66 1 0 0 0 0 + 34 67 1 0 0 0 0 + 34 68 1 0 0 0 0 + 35 69 1 0 0 0 0 + 35 70 1 0 0 0 0 + 36 71 1 0 0 0 0 + 36 72 1 0 0 0 0 +M END +> +3108 + +> +1.2 + +> +1 +6 +7 +4 +5 +3 +2 + +> +34 +1 -0.68 +10 -0.62 +11 -0.84 +12 -0.84 +13 0.37 +14 0.37 +15 0.37 +16 0.37 +2 -0.68 +23 0.41 +24 0.41 +25 0.31 +26 0.31 +27 0.72 +28 0.72 +29 0.37 +3 -0.68 +30 0.37 +31 0.37 +32 0.37 +33 0.28 +34 0.28 +35 0.28 +36 0.28 +4 -0.68 +5 -0.84 +6 -0.84 +7 -0.62 +73 0.4 +74 0.4 +75 0.4 +76 0.4 +8 -0.62 +9 -0.62 + +> +14.4 + +> +14 +1 1 acceptor +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +4 7 9 11 27 cation +4 8 10 12 28 cation +6 5 13 14 17 18 21 rings +6 6 15 16 19 20 22 rings +6 7 9 23 25 26 27 rings +6 8 10 24 25 26 28 rings + +> +36 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C2400000001 + +> +114.7264 + +> +71.086 + +> +10190108 129 17765178084588229249 +10675989 125 17182200441463828213 +10930396 42 17906971216323479010 +1100329 8 18338517567934562568 +11227688 84 18267585694259610471 +11578080 2 17130422604333158498 +12058002 1 17343261534046830275 +13140716 1 18050286173875601737 +13642711 20 18049419479572053156 +13911987 19 18190751833756119085 +140371 6 18343308093327331120 +14725015 67 18053092922815357666 +14790565 3 18338803303640455245 +14955137 171 18339378378502753225 +15081414 286 18341619213391850464 +15439362 3 18339630248233950213 +15815584 197 18196940963772097159 +15927050 60 18052272961475501389 +19311894 1 18342736270003735847 +19591789 44 18338801087384927254 +20775438 99 17838298086379278885 +21033648 29 18201141179441529425 +21796203 349 17976017294593267979 +23558518 356 17900534885006365306 +23559900 14 17472403358396909883 +283562 15 17980761541544168056 +3178227 256 18409738357264031107 +3886686 26 18050814957802800616 + +> +677.54 +9.79 +8.4 +1.47 +0 +0 +-0.02 +0 +-0.61 +0 +0.53 +0 +0 +1.68 + +> +1414.179 + +> +376.4 + +> +2 +5 +10 + +$$$$ +3105 + -OEChem-09031415243D + + 54 54 0 1 0 0 0 0 0999 V2000 + -0.5253 -1.0804 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9348 1.0163 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7740 1.4944 1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9431 -2.1856 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3625 1.8542 1.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8426 0.6568 -0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7622 -3.4806 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2234 1.2472 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1158 1.4234 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5705 1.5744 0.3493 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6593 -3.6775 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1428 -4.6959 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2401 -3.3331 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0005 -2.2125 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5242 2.0916 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1186 1.7245 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4982 -0.2284 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7507 1.4213 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1017 0.0895 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5720 1.1447 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4625 0.2305 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4210 0.4976 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4085 2.4755 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0477 2.3344 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6261 -0.3823 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9254 2.5645 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3885 -3.7251 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1510 -4.6049 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1263 -2.8521 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9146 -4.8133 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6615 -5.6211 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1994 -4.5934 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7946 -4.2582 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7221 -2.5343 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3474 -3.0891 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2671 3.1440 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5857 2.0415 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9489 1.7522 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9307 1.1475 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1797 1.6153 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9364 2.7794 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8738 -0.5974 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2968 -0.8539 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5453 -0.3825 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0018 -0.5799 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1133 -0.5012 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2550 0.5566 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9029 3.4113 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5025 3.1530 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9859 0.6097 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1195 2.0701 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3436 -1.3802 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5155 -0.3404 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6864 -0.2349 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 51 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 18 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 50 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 21 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 24 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 +M END +> +3105 + +> +1 + +> +1 +29 +39 +19 +64 +54 +31 +49 +51 +55 +20 +63 +14 +59 +65 +47 +40 +37 +30 +42 +52 +57 +48 +26 +66 +22 +28 +33 +21 +11 +7 +58 +60 +27 +62 +41 +44 +5 +24 +35 +50 +25 +34 +67 +18 +23 +53 +46 +32 +13 +15 +43 +56 +3 +10 +12 +45 +2 +38 +61 +8 +36 +17 +9 +6 +4 +16 + +> +24 +1 -0.23 +10 0.42 +14 0.66 +18 0.66 +19 0.08 +2 -0.23 +20 0.08 +21 -0.15 +22 0.27 +23 -0.15 +24 -0.15 +25 0.27 +3 -0.68 +4 -0.57 +45 0.15 +48 0.15 +49 0.15 +5 -0.57 +50 0.36 +51 0.4 +6 -0.9 +7 0.06 +8 0.06 +9 -0.14 + +> +9 + +> +9 +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 cation +1 6 donor +4 7 11 12 13 hydrophobe +4 8 15 16 17 hydrophobe +6 9 19 20 21 23 24 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C2100000001 + +> +75.2764 + +> +45.673 + +> +1100329 8 18338518658951759793 +11036077 3 18411422778095056236 +116883 192 17978511158906101918 +12035758 1 18337972137379725058 +12422481 6 18049750656506658691 +12549972 3 17774431824103789064 +12643181 29 18411423896042308174 +12788726 201 17831013898706332554 +13052359 8 18337103592034564691 +13140716 1 18337106761678569179 +13692114 37 18200587120524181711 +138480 1 17762335808739634463 +14251740 79 18266446784590528871 +14363568 33 17836662820663315703 +14790565 3 18265899060180295772 +14866123 147 18337390538694726234 +14931854 50 18124847258161315879 +15042514 8 18264210373116760688 +15664445 248 17266109700995798871 +15927050 60 18411699859447681214 +17138139 8 17769900745449901047 +18681886 176 18334851757793264425 +18915476 22 18047174277413787485 +19141452 34 18409730694826311164 +19591789 44 18265894657727618822 +20028762 73 18271524316555800791 +20197701 30 18341038675288538353 +20739085 24 18190187775712281760 +20775438 99 15392557856234269423 +21033648 29 18339624690430237808 +21307412 95 18128838386527547566 +21478907 32 17905890627699771879 +21781051 124 17970939767007404066 +21796203 349 17259655563736196819 +22182313 1 18267044845516680511 +22224240 67 18412265030357669345 +22956985 138 17680142967513539979 +23558518 356 17901385911581033112 +23559900 14 18201717405798498328 +25147074 1 17680419246255048524 +266924 87 18049437050347148516 +283562 15 18197782102974009512 +3091708 16 9337086282927243099 +340366 18 18187937209266205300 +352729 6 18195818581227373589 +404807 14 14829976784567661092 +4058900 60 18190184477346034697 +4073 2 18269551801775979032 +532947 4 18269000782345011062 +5385378 56 18267311919984915185 +59755656 215 18340487738343274813 +59755656 520 18410855455864979556 +6138700 20 18268151964143155894 +6669772 16 18341614750899893990 +7164475 11 17832706047164763588 +79837 15 18410858797829454209 +81228 2 17902217141991641952 + +> +480.16 +10.32 +4.96 +1.16 +9.67 +7.85 +-0.31 +-7.17 +0.56 +-2.58 +0.04 +-0.28 +-0.03 +0.48 + +> +979.966 + +> +278.5 + +> +2 +5 +10 + +$$$$ +3103 + -OEChem-09031415243D + + 44 46 0 0 0 0 0 0 0999 V2000 + 0.4779 0.3990 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6010 0.7263 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7502 0.0901 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2874 1.3194 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7129 -0.3328 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7217 1.0996 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1341 -0.5023 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5713 0.1259 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9787 0.5660 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6945 1.1260 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0413 -1.3128 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4730 1.4693 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5458 -1.9309 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9158 1.6733 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9544 -1.9706 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5072 2.3904 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9784 -3.2541 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9500 2.5946 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3871 -3.2938 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7458 2.9531 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8992 -3.9355 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6773 -0.7499 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6516 1.5737 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2445 2.1910 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7003 0.4115 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3667 -1.2688 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0765 2.0323 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7347 0.3293 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1678 -1.3540 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7908 -0.7432 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1869 0.2871 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3454 1.4974 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6439 0.3376 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0748 -0.2335 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2953 1.0432 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6080 -1.4136 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3175 1.4012 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5688 -1.4871 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1262 2.6705 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3760 -3.7542 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1378 3.0309 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3276 -3.8239 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5512 3.6700 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2363 -4.9657 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 37 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 38 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 39 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 +M END +> +3103 + +> +0.8 + +> +1 +12 +14 +10 +11 +5 +8 +7 +9 +13 +4 +3 +2 +6 + +> +29 +1 -0.56 +10 -0.14 +11 -0.14 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +3 0.28 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +6 0.27 +7 0.27 +8 0.57 +9 0.27 + +> +5.2 + +> +5 +1 1 acceptor +1 2 cation +6 10 12 14 16 18 20 rings +6 11 13 15 17 19 21 rings +6 2 3 4 5 6 7 rings + +> +21 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C1F00000001 + +> +51.6042 + +> +25.373 + +> +11101153 10 17829895691819919588 +11405975 8 18410570691887591984 +121448 382 18339909455751790933 +12500047 106 18411416194416651968 +12532896 13 18339077086409684919 +12549972 3 17845638344470452434 +12553582 1 17762635274949479734 +12643181 29 18268717122221892606 +12714826 92 18198639898136430774 +12730499 353 18049168761695255833 +12788726 201 18265877211571008291 +13004483 165 18051130590453630403 +13140716 1 18049448337821200515 +13583140 156 16587738724691277076 +13681431 1 17327456333813004619 +14178000 22 18335135337145116429 +14178342 30 18334011726967610450 +14468879 13 16697470075389915760 +15042514 8 18264777734598174963 +15230672 131 18263088713609606422 +17093844 174 18343293791808642976 +17539 30 18267857462135036567 +17980427 23 16515980164110286333 +1813 80 17762915645929652127 +19784866 34 18125722288369170969 +20197701 30 18337388219638453517 +20554085 129 17983270682781706505 +21033648 29 18265320729975874408 +21120745 212 17903381516326675437 +21304303 282 17832093434572934253 +21339142 126 18268430320267000443 +21524375 3 18264772069303708967 +21731228 192 18336271120003724721 +22224240 67 18339653239847409657 +22907989 373 18337677545462155477 +22956985 138 9690335295667099423 +23419403 2 17403506950520042099 +23558518 356 18116434941361442688 +23598288 3 18042141983958878350 +283562 15 18191576669710159394 +312423 11 17897452907339137788 +3380486 145 17623559161664388255 +3729539 64 17690579493641121054 +3759504 43 18410293575348001829 +5104073 3 18338506535334932048 +59755656 520 18338511950217800085 +633830 44 17772194102549944669 +7364860 26 17618222806764812685 +7399639 24 17624685048992427504 +7615 1 17604717806157253052 +77188 2 17760649570092677991 +81228 2 18263924517642673331 +84936 182 17765714624666538201 +90316 7 18051990395740835691 +9862522 239 18335147457801269315 +9981440 41 16769247306953456536 + +> +421.32 +8.44 +4.41 +1.35 +14.65 +3.89 +0.02 +-5.98 +-0.9 +-6.87 +0.08 +-0.51 +0.07 +0.93 + +> +894.775 + +> +234.5 + +> +2 +5 +10 + +$$$$ +3100 + -OEChem-09031415243D + + 40 41 0 0 0 0 0 0 0999 V2000 + 1.1059 -0.1835 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9166 -0.6273 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1675 -0.0764 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7987 1.2595 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0612 -1.2529 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9875 0.8427 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3251 0.6689 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6592 1.8446 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0113 -1.6643 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4999 1.8642 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9042 -1.8847 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0963 -0.7539 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1945 -0.7967 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2403 3.0751 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8336 -2.7463 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0810 3.0948 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7266 -2.9666 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9512 3.7001 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6913 -3.3973 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0189 -0.1197 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6469 1.8477 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0813 0.8350 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1581 0.7173 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9941 1.4950 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8876 1.3713 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1286 -1.1692 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1466 1.4017 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1663 -1.5596 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1450 -0.9029 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6188 0.1055 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6843 -1.6502 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6120 -1.7900 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9323 -0.0449 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0582 -0.7282 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9171 3.5470 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5839 -3.0824 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8621 3.5781 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6176 -3.4723 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4049 4.6575 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3318 -4.2395 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 16 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 17 2 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 40 1 0 0 0 0 +M END +> +3100 + +> +0.8 + +> +3 +13 +14 +12 +2 +10 +8 +9 +4 +5 +11 +1 +15 +7 +6 + +> +29 +1 -0.56 +10 -0.15 +11 -0.15 +12 0.27 +13 0.27 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +3 0.57 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.14 +40 0.15 +5 -0.14 +6 0.28 +7 0.27 +8 -0.15 +9 -0.15 + +> +6 + +> +4 +1 1 acceptor +1 2 cation +6 4 8 10 14 16 18 rings +6 5 9 11 15 17 19 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C1C00000003 + +> +59.7654 + +> +20.297 + +> +11265709 11 18193561287902434474 +11357001 24 18409167709790289834 +11578080 2 17701806907356080817 +121448 382 18054200186315862061 +12553582 1 18123472941023821166 +12643181 29 17981333288414330998 +12714826 92 18343868827177555786 +12788726 201 18335130990596216626 +13004483 165 18339636870798258987 +13134695 92 17838327837554355951 +13681431 1 17759232294876964857 +13931106 250 18200292390935270334 +14178342 30 18264470846537123674 +15042514 8 18410582790261909995 +15842332 3 17822005373034638802 +17539 30 18411128156281436037 +1813 80 18122628515761223846 +21202864 24 18340221695162673881 +21339142 126 18413392059318671098 +21524375 3 18119526535671539953 +21731228 192 18049442547825613704 +22112679 90 18121246391011437821 +2255824 54 17186438491114015439 +22907989 373 18409449197947392892 +23419403 2 17629457951442731913 +23557571 272 18194098919451082944 +23598288 3 18116455737118069844 +3027735 51 18129931295878505375 +3091708 16 9131314888995986121 +3729539 64 17115814128180403782 +6992083 37 18056779829863310051 +7097593 13 17692819602358484747 +7164475 11 18337110163555943916 +7364860 26 17259060126295992177 +7615 1 17749381560578328424 +81228 2 18336253639154657329 +90316 7 18341617078428932307 +9862522 239 18265332802695303280 + +> +380.16 +6.51 +4.92 +1.3 +12.68 +1.67 +-0.01 +-3.73 +0.51 +-6.86 +-1.06 +-0.17 +-0.08 +-0.3 + +> +795.998 + +> +215.8 + +> +2 +5 +10 + +$$$$ +3081 + -OEChem-09031415243D + + 16 16 0 0 0 0 0 0 0999 V2000 + 0.5907 1.0741 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4021 -1.7971 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7044 0.2038 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8216 -1.1344 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7510 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5291 -0.9433 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4652 1.0008 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4611 1.0008 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4918 0.0459 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9279 0.6663 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5119 2.0941 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4841 0.6030 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9209 0.6662 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4798 0.6030 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5077 2.0940 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2679 -2.0444 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 6 2 0 0 0 0 + 3 9 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 0 0 0 0 +M END +> +3081 + +> +0.4 + +> +1 + +> +8 +1 -0.43 +16 0.37 +2 -0.57 +3 -0.57 +4 -0.49 +5 0.34 +6 0.57 +9 0.78 + +> +0.6 + +> +5 +1 2 acceptor +1 3 acceptor +1 4 donor +3 5 7 8 hydrophobe +5 1 4 5 6 9 rings + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000C0900000001 + +> +15.3257 + +> +25.371 + +> +12423570 1 12199710877729305489 +13024252 1 15646770098018680984 +137420 1 14684757733640261099 +21040471 1 18338798888445522048 +23552423 10 18260271854348308398 +24536 1 18131348600910341600 +29004967 10 16950863430653735016 +369184 2 18113328717838451008 +5084963 1 18334575793279900928 +5943 1 16548027410006629453 + +> +162.63 +2.44 +1.49 +0.98 +1.47 +0.65 +0 +-0.52 +0 +-0.49 +0 +-0.63 +-0.34 +0 + +> +335.475 + +> +95.8 + +> +2 +5 +10 + +$$$$ +3077 + -OEChem-09031415243D + + 25 24 0 0 0 0 0 0 0999 V2000 + 1.9252 0.7007 -0.7066 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2031 -0.0630 -0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1237 0.8109 0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5902 -1.3059 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9085 -0.5468 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7777 0.2554 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5835 -0.2578 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3947 1.3388 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2859 -0.8863 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3474 -0.0461 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8318 -0.4937 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7884 -1.6008 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8539 0.1878 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8379 1.3142 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6958 -1.3123 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6692 -0.1769 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2069 1.5176 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4247 1.6521 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7709 2.0117 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2543 -0.5579 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3266 -0.8477 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1641 -1.9318 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9679 0.4927 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8773 1.7897 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8582 -1.7102 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 10 2 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 +M END +> +3077 + +> +0.6 + +> +1 +10 +9 +12 +40 +17 +19 +35 +23 +16 +20 +13 +8 +32 +39 +26 +27 +24 +5 +34 +30 +22 +38 +21 +18 +14 +7 +33 +15 +36 +11 +31 +3 +4 +37 +25 +29 +28 +6 +2 + +> +12 +1 -0.37 +10 0.64 +2 -0.81 +23 0.4 +24 0.4 +25 0.4 +3 -0.85 +4 -0.85 +5 0.27 +7 0.23 +8 0.27 +9 0.27 + +> +5 + +> +4 +1 2 cation +1 3 donor +1 4 donor +3 3 4 10 cation + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000C0500000001 + +> +16.1128 + +> +20.335 + +> +11062470 55 17060621109428336444 +12932764 1 17417802959111233981 +14123238 8 18410856598299776500 +14252887 29 18260268542917675010 +14325111 11 18410576184190557038 +177051 138 18408326583542643094 +190213 19 18259703402071925205 +1986462 14 18261114049994897295 +20645477 70 18201158759101439006 +20711985 327 17167869668414266479 +21119208 17 8790891782542489472 +22485316 2 18342735225919636591 +23402539 116 18412538834759750519 +42 15 18410013225678908006 +449060 50 18272367624641149128 + +> +194.7 +9.11 +1.17 +0.75 +0.18 +0.06 +-0.01 +-0.64 +1.33 +-0.23 +0.02 +0.27 +0.09 +0.17 + +> +340.849 + +> +130 + +> +2 +5 +10 + +$$$$ +3059 + -OEChem-09031415243D + + 26 27 0 0 0 0 0 0 0999 V2000 + -1.4539 0.5010 -2.1801 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4044 -0.6384 0.1568 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1226 1.3300 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8226 -2.5466 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4152 -1.2710 -0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0587 0.4773 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3588 0.1880 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9831 -0.5552 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5008 1.7893 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3497 -0.2756 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0693 0.2103 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0148 -0.1137 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7917 1.0363 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8673 2.0688 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4358 -0.0690 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3813 -0.3929 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0919 -0.3705 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2985 -1.3679 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6235 -1.5721 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2064 2.6060 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4762 -0.1355 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1975 3.0956 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9893 -0.0511 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8926 -0.6277 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2354 2.2876 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4678 -3.2763 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 11 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 +M END +> +3059 + +> +0.6 + +> +2 +4 +5 +3 +1 +6 + +> +24 +1 -0.19 +10 0.09 +11 0.19 +12 -0.15 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.19 +18 0.63 +19 0.15 +2 -0.19 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.45 +26 0.5 +3 -0.53 +4 -0.65 +5 -0.57 +8 -0.15 +9 -0.15 + +> +2 + +> +6 +1 3 donor +1 4 acceptor +1 5 acceptor +3 4 5 18 anion +6 6 8 9 10 13 14 rings +6 7 11 12 15 16 17 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00000BF300000002 + +> +53.1426 + +> +30.503 + +> +10465860 71 16153434947597448807 +10498660 4 16153696597094714421 +11471102 20 18411139160225141952 +12236239 1 17489592285518782793 +12553582 1 18200026236355038758 +12670546 56 17846500331242496753 +13140716 1 17981596376012912040 +13296908 3 18335415742616798600 +13533116 47 18272934942676635043 +13538477 17 16988275490736290725 +13544592 145 18040155111040414227 +14386348 63 17967253117567688995 +15219456 202 18187078464271185221 +15375462 189 17918272069220683696 +16945 1 18341045319888022384 +1813 80 17988097586367253516 +18186145 218 17894627024420720329 +19049666 15 18041548135968784841 +19422 9 17775568654053689047 +200 152 18201718462027455057 +20279233 1 17967533497100860019 +20645477 70 18412824672684989238 +20871999 31 16950572042697131591 +21267235 1 18271816696301260846 +22112679 90 17132109152021762016 +2255824 54 18272654597139049388 +22646028 28 17988924457217511031 +23557571 272 17313096458324690612 +23559900 14 17095799932693988562 +3286 77 18408887334688956719 +3323516 105 18259702289712624299 +33824 294 18409729590750522130 +465052 167 18130795594144217279 +474 4 17557691753645640704 +5104073 3 18343587321972499081 +573450 72 16917351429004754947 +6049 1 18040991826034939909 +77492 1 17489871569983109609 +7970288 3 18199190577237581926 +8272917 22 18272379654807485583 + +> +338.28 +8.56 +1.74 +1.18 +2.94 +0.09 +-0.29 +2.66 +0.08 +-2.53 +0.2 +1.14 +-0.02 +0.37 + +> +746.145 + +> +182.7 + +> +2 +5 +10 + +$$$$ +3055 + -OEChem-09031415243D + + 50 52 0 0 0 0 0 0 0999 V2000 + 1.1482 -0.3200 1.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6813 -0.9188 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8867 0.4627 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7500 -1.8034 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3737 -1.4115 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2296 1.0106 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1212 -1.3296 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3842 0.1155 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2579 -0.5589 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1265 -1.0794 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3257 -0.2731 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3350 1.2144 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6585 -0.9290 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8849 1.5646 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6802 -0.9279 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7933 2.1249 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7713 -1.4884 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8933 2.9143 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8909 -1.5240 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8019 3.4744 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9819 -2.0843 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3516 3.8694 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0418 -2.1026 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8325 0.5285 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1449 1.1512 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5896 -2.8212 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7456 -1.8564 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2941 -1.4154 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2414 -2.4465 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3807 2.0231 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2221 1.0889 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1751 -1.4167 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9034 -1.9777 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3219 0.4674 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5010 0.1732 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3409 -0.5697 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3266 0.4793 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1289 -1.1230 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2038 -2.1205 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2099 -1.2488 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5422 0.8488 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5916 -0.4751 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1634 1.8462 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9902 -1.4695 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5476 3.2215 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7172 -1.5352 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1625 4.2179 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1029 -2.5276 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3600 4.9200 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9851 -2.5645 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 40 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 50 1 0 0 0 0 +M END +> +3055 + +> +0.8 + +> +1 +15 +29 +4 +25 +28 +22 +5 +7 +24 +10 +23 +19 +16 +2 +13 +3 +27 +26 +6 +20 +17 +11 +8 +9 +18 +12 +14 +21 + +> +29 +1 -0.68 +11 0.57 +12 -0.14 +13 -0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.81 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 0.27 +4 0.27 +40 0.4 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 + +> +7.2 + +> +6 +1 1 acceptor +1 1 donor +1 2 cation +6 12 14 16 18 20 22 rings +6 13 15 17 19 21 23 rings +6 2 3 4 6 7 8 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000BEF00000001 + +> +59.1944 + +> +30.446 + +> +10366900 7 17095522886160635939 +11405975 8 18337393837762099779 +11421498 54 16951121751261182657 +11578080 2 16010751397102669284 +12166972 35 18272370876020920601 +12422481 6 18051376774216989600 +12516196 113 18411138009242712182 +12549972 3 17750528445083443961 +12617007 42 18408889538044135318 +12788726 201 18043816373255457978 +13009979 54 18059026011711884505 +13533116 47 18337954627441552719 +13590594 115 18262808371549278393 +14170010 4 18341330080034380809 +14341114 176 18411139156262523059 +14347329 18 16010134412165665327 +14461889 52 11239710921010578789 +14466204 15 18336825269674736211 +14950920 106 18118154500785987243 +15081414 286 18336540607579623436 +15420108 30 17840286046594731936 +15664445 248 18410581656665097246 +15806764 133 18187069655741576885 +1601671 61 18337670802405834379 +17357779 13 18269822130399797100 +17492 89 18266741475308638135 +17844677 252 18409452522874636643 +1813 80 18411987927467534406 +18222031 100 18341056229068011354 +18681886 176 18341888610815075539 +20238998 120 18342175540737946584 +20286276 3 18193282020835073067 +21033648 29 17488161735118470235 +21285901 2 18127699231803275798 +21304303 172 18129670673089037008 +21503847 285 18261108595523613897 +21709351 56 18411973664308581551 +23419403 2 17844502475960619032 +23557571 272 18267303124049856022 +23558518 356 18049430749556343303 +23559900 14 18411696617284845235 +249057 3 18411136906084528431 +283562 15 18118409445560383490 +300161 21 9511465507584151803 +312423 11 18340219582644990353 +338550 245 17917142914008888215 +340366 18 18343300396656376743 +3411729 13 18264764540511434688 +46194498 28 18336828684099675727 +474 4 17679014048850848697 +474229 33 10015566316434760926 +5081480 168 18334853930967043653 +5104073 3 18338242678166285467 +5281201 14 18410575123950819895 +57262259 84 18124884447876351406 +57527293 21 17983823858096489322 +5895379 119 17631191718071321753 +59755656 215 18264773336172044084 +633830 44 18263072357978127275 +6443956 14 18413672409293057288 +67856867 119 18270676610133036425 +6823239 73 18113328717870482677 +7364860 26 18268711786890893456 +7495541 125 18187088372961470035 +81228 2 18120672231810201922 +9709674 26 18191306177228458139 +9841814 1 18187070785069945202 +9971528 1 18343580733176219938 +9981440 41 17617654805376509753 + +> +462.48 +12.56 +3.7 +1.24 +20.01 +4.41 +0 +-8.84 +0.23 +-3.63 +0.78 +-1.24 +0.16 +0.5 + +> +977.482 + +> +258.2 + +> +2 +5 +10 + +$$$$ +3052 + -OEChem-09031415243D + + 35 35 0 0 0 0 0 0 0999 V2000 + -0.8974 -0.2528 -1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3616 -0.5880 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1185 0.0140 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9281 0.1013 0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7768 -0.0525 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4190 -1.2993 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0582 0.7776 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6699 -0.4323 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8241 -0.2454 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3368 0.8146 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9077 1.0438 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3305 -0.6189 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5476 2.4717 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3054 -1.7336 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9411 -0.9023 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0032 0.5914 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0748 -1.6139 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6410 -2.2094 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8339 1.6964 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3901 1.0747 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4562 -1.0262 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4592 0.4286 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1399 0.2298 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6950 1.1102 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1841 1.7217 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9046 0.8085 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9565 0.9537 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7595 0.0931 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4659 -1.0879 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5683 2.7441 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5049 2.6076 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2910 3.1660 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8719 -2.4424 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2352 -1.3537 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5627 -2.2838 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 +M END +> +3052 + +> +0.6 + +> +1 +17 +7 +11 +10 +13 +6 +4 +19 +3 +14 +16 +12 +8 +9 +18 +2 +15 +5 +20 + +> +12 +1 -0.57 +10 0.27 +11 0.3 +12 0.3 +2 -0.66 +3 -0.81 +4 -0.66 +5 0.3 +6 0.3 +7 0.27 +8 0.27 +9 0.69 + +> +5.2 + +> +3 +1 1 acceptor +1 3 cation +6 2 3 5 6 7 8 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000BEC00000001 + +> +29.9341 + +> +15.223 + +> +11132069 177 16732980916585441860 +12251169 10 17022904523295403957 +12932764 1 17846771932020607322 +13214271 11 18410006650210721484 +13296909 8 18186241731970280829 +13675066 3 18201148889508912970 +13764800 53 18335705996828649673 +13839132 238 18262801740129634049 +14144814 61 16128655241057249082 +14289901 80 18187652431068850746 +14993402 34 15985100799505737428 +15219456 202 18342463603497695618 +15279308 16 18412544275739606633 +15775835 57 17561076990780064589 +16945 1 18341054106910834759 +17844478 74 18271814548426982539 +18186145 218 17131831019162480648 +18219364 16 17704071797960694297 +19010151 120 16153708781642846743 +19026448 4 18409736144849484014 +200 152 14779536941577274106 +20645477 70 17417250914338448510 +20653085 51 17702095868682294517 +20671657 53 16299235786068133351 +20715346 28 18272658921701533831 +22112679 90 16805621264755525759 +22802520 49 18127138480577365956 +23402539 116 18040993007441174435 +23493267 7 18338797810471969848 +23557571 272 18335711554136301560 +25 1 17560805446268707110 +3248919 1 18040716943822297151 +3286 77 17823135782219330932 +6049 1 18271542904519668566 +63268167 104 17275098401657213474 +81228 2 18114477694989541177 + +> +267.3 +6.42 +1.68 +1.39 +3.14 +0.68 +-0.22 +1.04 +1.09 +-1.83 +0.09 +-0.08 +-0.22 +1.03 + +> +514.166 + +> +163.6 + +> +2 +5 +10 + +$$$$ +3042 + -OEChem-09031415243D + + 57 58 0 0 0 0 0 0 0999 V2000 + 0.5781 -0.1424 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3266 -1.2965 -1.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1946 0.5096 -0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7168 -0.6328 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0025 0.8610 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8560 -1.3114 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5440 -1.2683 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1053 1.5271 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2817 1.0926 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7314 -2.8352 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4292 -2.7924 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4434 3.0118 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6181 2.5780 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5933 -3.4209 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7106 3.2385 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4269 -0.7442 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8653 -0.1749 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8637 0.5334 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8249 -0.7981 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0332 1.5659 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1871 -0.8574 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2391 1.3568 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1845 1.3537 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8975 -0.9809 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8371 -1.1055 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4081 -1.0727 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6736 -0.8622 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1687 1.4410 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8913 1.0740 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1579 0.6096 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1858 0.7294 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8777 -3.1475 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6207 -3.2594 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3977 -3.1920 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4840 -3.0766 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6053 3.5411 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5701 3.4408 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 3.0832 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5670 2.7042 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4483 -4.5051 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5234 -3.2573 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5732 2.8330 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8851 4.3137 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 -1.2235 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8057 0.3313 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8268 0.0843 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5049 1.5646 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8962 -1.1072 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2201 -1.5684 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9952 1.6531 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5498 2.5382 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1492 -0.4843 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9517 -0.3012 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5282 -1.8979 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7967 2.2140 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8418 0.4754 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3071 1.3152 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 22 57 1 0 0 0 0 +M END +> +3042 + +> +1 + +> +1 +19 +8 +32 +30 +45 +16 +22 +52 +82 +90 +65 +63 +20 +84 +53 +70 +34 +60 +58 +80 +94 +14 +24 +88 +47 +67 +17 +31 +89 +39 +3 +72 +87 +81 +38 +37 +41 +85 +55 +6 +27 +13 +66 +11 +26 +48 +61 +68 +4 +33 +95 +71 +76 +10 +36 +49 +51 +29 +77 +62 +75 +86 +44 +43 +5 +23 +56 +91 +40 +42 +74 +69 +59 +78 +83 +2 +12 +57 +7 +73 +15 +93 +46 +21 +35 +28 +64 +50 +96 +79 +25 +18 +54 +9 +92 + +> +9 +1 -0.43 +16 0.66 +17 0.28 +18 0.27 +19 0.27 +2 -0.57 +20 0.27 +3 -0.81 +4 0.06 + +> +10.4 + +> +4 +1 2 acceptor +1 3 cation +6 4 6 7 10 11 14 rings +6 5 8 9 12 13 15 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000BE200000001 + +> +39.4314 + +> +20.297 + +> +10291535 26 17775284941436304864 +10319926 262 18411409610711783706 +10670039 82 18047764973231143468 +11101153 10 17976541933940074924 +11315181 36 18041275595320290568 +11405975 8 18411981343688617826 +11545043 162 18343867732335454546 +12107183 9 18119238464384451970 +12788726 201 18337091463247783867 +13004483 165 18049162460497950955 +13583140 156 18060135483790656510 +13675066 3 18272651286109452942 +14142880 1 18407758127974138701 +14178342 30 18187370951855604114 +15042514 8 18262248832189897027 +15230672 131 18044666300508941390 +17093844 174 18343581829321399122 +17844677 252 18341337803292972676 +20600515 1 17981064207963701451 +20645477 56 18340213985585347645 +21033648 29 18190734241982446660 +21065198 57 18411702089130832156 +21065201 7 18410570704603578250 +21304303 282 18190435243796819607 +21401589 2 18342741776056422169 +21524375 3 18266181634831722685 +22182937 141 18342177769171786993 +22224240 67 18341342081254895625 +22956985 138 16459948329403006466 +2306618 200 17703517669997128411 +23402539 116 18339641243866452143 +23419403 2 14474105870467332023 +23557571 272 18342749524150731884 +23559900 14 18190735530466412150 +27216 239 18272933851206263417 +283562 15 18337101384395553035 +2838139 119 17916019062490163209 +312423 11 17970078931450177180 +4214541 1 18413109459603393156 +497634 4 15912205510856854124 +5104073 3 18413384350680121794 +559249 180 18340485552721781614 +5924683 9 18338231669400318034 +59755656 520 18337389323402974325 +77188 2 17832151889484319627 +81228 2 18336840787628933751 +90127 26 18272375308690796768 +9981440 41 18131060515821096658 + +> +436.03 +11.06 +3.89 +1.44 +23.6 +0.29 +-0.21 +-4.18 +-1.1 +-6.27 +-0.35 +-0.13 +0.07 +1.05 + +> +873.563 + +> +254.7 + +> +2 +5 +10 + +$$$$ +3038 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + 2.7868 -1.8478 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1858 -3.7158 -0.0511 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4008 1.3229 0.1003 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9653 0.6503 0.1005 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9639 2.5689 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5476 0.6106 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8878 -0.3385 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8829 1.9708 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6424 1.5749 -1.5708 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2712 0.8345 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0357 0.2227 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 -0.0475 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2427 0.7803 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1917 -1.1627 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2091 -1.4330 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0693 -1.9905 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3721 1.8588 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0814 -2.0818 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3945 2.4946 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4754 1.1552 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9658 0.2111 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2770 1.7884 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 6 2 0 0 0 0 + 3 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 8 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 18 1 0 0 0 0 +M END +> +3038 + +> +0.6 + +> +1 +2 +4 +3 + +> +22 +1 -0.18 +10 -0.98 +11 -0.01 +12 -0.01 +13 -0.15 +14 0.18 +15 -0.15 +16 0.18 +17 0.15 +18 0.15 +19 0.42 +2 -0.18 +20 0.42 +21 0.42 +22 0.42 +3 1.45 +4 1.45 +5 -0.65 +6 -0.65 +7 -0.65 +8 -0.65 +9 -0.98 + +> +2 + +> +7 +1 10 donor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 donor +6 11 12 13 14 15 16 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000BDE00000001 + +> +8.5346 + +> +35.558 + +> +1 1 18410572842737987135 +10608611 8 18335700490770149369 +10967382 1 18411981330165659146 +12553582 1 17330557545109506139 +13140716 1 18410293592575506531 +13380535 21 18337121171051000490 +13380535 76 18412259575279574818 +14251717 144 18339914918449005287 +15219456 202 18260828159833958661 +15309172 13 18339651134869699059 +15775835 57 18263367048088951920 +16945 1 18051134984168088506 +18186145 218 18340210699929974599 +193761 8 18267584796031046994 +20510252 161 17838341035482448000 +20511035 2 18188503453000618970 +20645476 183 18115882964969997238 +20645477 70 18337664210169059959 +20671657 1 18409173224987103652 +21041028 32 17330563042450789259 +21501502 16 18338514265332006726 +21524375 3 18334574680630404163 +21639500 275 18339346492596852557 +2334 1 18337954600859690343 +23419403 2 14063130151980599275 +23557571 272 17623862622610458972 +23598291 2 17916579818004738789 +25 1 18337394837782292414 +2748010 2 18336553788680923127 +305870 269 18410853222466051009 +3071541 158 18118124671436495974 +3091708 16 9264184263548084034 +350125 39 18336836376085759987 +352729 6 18267584791498520970 +458136 41 18193585352857427635 +58051976 378 18342453781266146975 +633830 44 18059584598010434413 +7364860 26 18268711606270229955 +7832392 63 17766843823313596177 +81228 2 17616250724795928595 + +> +307.27 +5.53 +3.23 +0.94 +2.74 +2.24 +-0.33 +-2.59 +-0.02 +-1.59 +0.09 +0.12 +-0.41 +-0.02 + +> +600.966 + +> +187.1 + +> +2 +5 +10 + +$$$$ +3032 + -OEChem-09031415243D + + 29 30 0 0 0 0 0 0 0999 V2000 + 1.9660 1.3791 -2.3881 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1355 -1.7746 1.9901 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7623 -1.7874 0.3017 O 0 5 0 0 0 0 0 0 0 0 0 0 + -1.9970 -2.9127 -0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2775 -0.1865 -0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7631 0.6712 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0784 0.4497 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4277 -0.6976 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6616 -0.1989 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4636 1.7489 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0942 1.3059 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4793 2.6051 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7946 2.3836 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5402 0.4930 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1727 -0.9025 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9121 0.4814 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5445 -0.9142 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4143 -0.2222 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7642 -1.9211 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0353 -1.0780 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6451 -0.9107 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3132 -0.4519 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5513 1.9460 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1240 1.1476 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2464 3.4443 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5853 3.0504 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6037 1.0155 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9524 -1.4573 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4824 -0.2313 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 19 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 18 2 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 29 1 0 0 0 0 +M CHG 1 3 -1 +M END +> +3032 + +> +0.6 + +> +1 +4 +12 +13 +9 +7 +10 +8 +5 +11 +2 +6 +3 + +> +27 +1 -0.18 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.18 +15 0.18 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.91 +2 -0.18 +20 0.4 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.9 +4 -0.9 +5 -0.6 +6 0.1 +7 -0.14 +8 0.04 +9 0.1 + +> +4 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +3 3 4 19 anion +6 6 7 10 11 12 13 rings +6 9 14 15 16 17 18 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000BD800000001 + +> +67.1164 + +> +35.574 + +> +10366900 7 17418079993229001488 +114674 6 16748455761068701283 +11578080 2 17972281162857239708 +11640471 11 18262246499526808800 +11725454 13 14420082491580165294 +12236239 1 18334012753206142860 +12363563 72 17916290822508748511 +12553582 1 18199465648533468487 +12596599 1 18261108513866909934 +12788726 201 18267602341161822579 +13032168 30 18260544580075626346 +13538477 17 18410855421500096272 +13583140 156 17202461352803229074 +13764800 53 17703509883210702289 +13965767 371 17544488457131393664 +14115302 16 18408879625175428205 +14787075 74 17833260201267944004 +15279307 12 18263362503675929939 +15375462 189 18263086676950491563 +16752209 62 18341879784904877119 +16945 1 18201165355764912921 +19433438 48 18114171987501469184 +20510252 161 18202566159532827483 +20645476 183 18263645078654904565 +20905425 154 17842553221732414960 +21618674 53 18337404742103549296 +21634736 98 18190743218436851126 +21639500 275 17095814307944214836 +232386 152 18342731948833066773 +23493267 7 18130509626145976232 +23557571 272 17846227660975103404 +23559900 14 17845377648640334964 +23598288 3 18411697677914920567 +23598291 2 18114184073249400318 +23598294 1 18342736299846044675 +238 59 16588305063557848788 +4340502 62 17459769038107510401 +474 4 17967542255125095912 +5902787 121 18127971025670207383 +6049 1 16989123158335141152 +6992083 37 18116431432109157940 +7097593 13 18047463431501794842 +7615 1 18260272957843712884 +77492 1 18334012757506358988 +81228 2 17918001538110988265 + +> +378.03 +7.04 +2.67 +1.69 +3.07 +0.58 +0.24 +0.67 +0.07 +-2.75 +-0.48 +0.7 +-0.27 +-2.22 + +> +792.07 + +> +214.2 + +> +2 +5 +10 + +$$$$ +3025 + -OEChem-09031415243D + + 54 55 0 0 0 0 0 0 0999 V2000 + 3.5524 -1.3311 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6824 0.1783 -1.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3488 -1.4112 0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6487 -1.1759 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9167 0.8907 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0135 -0.8623 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9782 -1.7192 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2640 -0.9305 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8588 -1.0619 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2796 0.1833 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4232 0.5790 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2229 -1.6841 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6101 1.5235 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0842 -0.2520 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9592 1.8371 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2640 -0.7941 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8256 -2.0431 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5560 -0.3911 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8654 -0.8622 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2561 -1.6132 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3635 2.5367 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2870 3.1685 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0077 3.8601 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3193 4.1761 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2043 -2.8015 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7497 -0.8585 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9313 0.1771 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1732 -1.8027 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9622 -2.7322 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8700 -1.2075 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2395 -1.4255 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8843 0.0151 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1990 -1.4857 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1093 -1.4819 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4810 1.1247 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9411 0.9228 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0472 0.8985 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2365 -2.7475 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0225 -1.1742 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4732 -1.6099 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4900 -2.7981 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7802 -2.5282 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0391 -1.8390 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8884 -0.3952 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1729 -0.1282 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5984 -0.8875 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2915 -1.1155 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4125 2.3268 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3196 3.4420 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7628 4.6401 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9087 -3.5301 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2233 -2.4706 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2166 -3.3054 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6058 5.2060 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 34 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 21 2 0 0 0 0 + 15 22 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 50 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 +M END +> +3025 + +> +1 + +> +1 +66 +44 +93 +100 +74 +50 +43 +90 +113 +76 +73 +39 +30 +96 +52 +92 +108 +78 +48 +65 +81 +25 +98 +118 +86 +102 +103 +28 +32 +14 +83 +116 +27 +20 +40 +64 +67 +112 +24 +105 +2 +10 +3 +110 +107 +82 +70 +68 +45 +111 +11 +55 +8 +71 +117 +57 +53 +88 +46 +94 +104 +89 +109 +9 +75 +51 +91 +80 +54 +79 +22 +61 +13 +47 +5 +60 +72 +17 +35 +34 +85 +99 +95 +97 +77 +69 +84 +59 +115 +23 +106 +6 +58 +42 +31 +29 +49 +114 +33 +19 +4 +37 +63 +26 +56 +41 +38 +21 +12 +15 +101 +18 +16 +36 +87 +62 +7 + +> +25 +1 -0.36 +10 0.09 +14 0.54 +15 0.31 +16 -0.15 +18 0.39 +19 0.28 +2 -0.57 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +3 -0.81 +34 0.37 +4 -0.73 +43 0.15 +48 0.15 +49 0.15 +5 -0.62 +50 0.15 +54 0.15 +6 0.27 +7 0.3 +8 0.27 +9 0.27 + +> +11 + +> +6 +1 2 acceptor +1 25 hydrophobe +1 3 cation +1 4 donor +6 13 15 21 22 23 24 rings +6 5 10 13 15 16 18 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000BD100000001 + +> +56.9798 + +> +30.477 + +> +10369192 42 10664100047449739763 +10411042 1 18411133620028592412 +12107183 9 18342465829045155315 +12616971 3 17987533636187572971 +12645989 146 18411415151008936815 +12760667 363 18334575715791602762 +13140716 1 18342174411251289880 +13540713 4 18265309799315702860 +13590594 115 18409735049738845001 +13631057 29 18189332386727357098 +13673619 4 18040152907294826214 +13911852 28 18339077094841928967 +14739800 52 17129858576564193193 +14790565 3 17400369339324401549 +15021287 119 18272365395616536959 +15042514 8 18267306422389781252 +15419008 145 18338530625764739225 +15475509 84 18060147526257268817 +15927050 60 17764312035177756414 +16087824 20 18121780535332134541 +16992752 21 18411147909843631550 +17492 89 18050006885613128011 +17980427 26 17767677626874683820 +18006028 8 18409446977470555134 +20157964 124 18196650912262615383 +20832881 197 18333455356402849067 +21033648 29 17532077462883562333 +21267235 1 18410014296165345694 +21304253 13 18342741801461903928 +21792961 116 18114736024245692534 +23559900 14 18265612259528170571 +249057 25 17846221116088216995 +3421961 26 18339079401550181008 +437815 12 18335419062732175855 +5104073 3 18197511808208016955 +5219985 9 18409450271947438718 +6371380 46 18187362143057138739 +77188 2 18410572903453559396 +8863177 126 17896611763421674707 + +> +487.81 +18.8 +4.14 +1.06 +0.75 +5.48 +0.04 +-23.38 +4.54 +4.51 +0.32 +-1.86 +-0.2 +-0.94 + +> +1004.049 + +> +282.3 + +> +2 +5 +10 + +$$$$ +3019 + -OEChem-09031415243D + + 21 22 0 0 0 0 0 0 0999 V2000 + 4.3022 -0.5652 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0357 -1.4619 0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9415 -2.1776 -1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9431 -2.1744 1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2449 1.5391 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3980 -0.5696 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3174 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0610 1.0410 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3562 0.7269 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6149 -0.8425 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1566 1.9126 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6914 0.0402 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4634 1.4160 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6875 1.4447 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3497 2.5482 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7824 -1.9163 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0019 2.9893 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2945 2.1170 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7646 2.0656 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5162 0.7311 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7550 2.0850 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 +M END +> +3019 + +> +0.4 + +> +1 + +> +18 +1 -0.18 +10 -0.15 +11 -0.15 +12 0.18 +13 -0.15 +14 0.06 +15 0.4 +16 0.15 +17 0.15 +18 0.15 +2 1.5 +3 -0.65 +4 -0.65 +5 -0.55 +6 -0.64 +7 -0.01 +8 0.1 +9 0.44 + +> +0.2 + +> +6 +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 donor +6 2 5 6 7 8 9 rings +6 7 8 10 11 12 13 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000BCB00000001 + +> +27.758 + +> +30.512 + +> +10967382 1 18266740190484896036 +11132069 177 18412537696155703320 +12932764 1 17843132664607536040 +13140716 1 18410006684929201680 +13380535 76 18411983520440653039 +14115302 16 18115039536672673100 +14325111 11 18410574002405634561 +14648413 74 18339080522563194488 +14911166 2 18411140191038470092 +14993402 34 18339077099178665532 +15775835 57 18334296418347142613 +15852999 172 16917352528221205030 +16945 1 18410855434411189988 +18511873 20 18410854347974407136 +193761 8 18122625217147180260 +19973954 147 18119812657960866880 +20201158 50 18343022155673468830 +20511035 2 18268713977245047868 +20588541 1 18339084787475866044 +20645476 183 17822594770705637342 +20871998 184 18199194060391800255 +21501502 16 18266176308829702108 +21524375 3 18410292472010664773 +2334 1 18122344842035382344 +23402539 116 18129932395379122076 +23402655 69 18196921190065056349 +23419403 2 12451133341173203172 +23463225 33 18336264553167339246 +23552423 10 18117557555480893868 +23559900 14 18413389822716395516 +25 1 18265329517430670869 +2748010 2 18267585904158612892 +34934 24 18409441471701880546 +366044 4 18341892944357416423 +528886 8 18340200800014721377 +53812653 166 18411416172482970760 +6333449 129 18342454854654419509 +69090 78 18272081691050334093 +81228 2 18047459317075852481 +8809292 202 18334862731476156778 + +> +272.13 +5.49 +2.25 +0.77 +2 +0.45 +0 +-1.09 +0 +-0.76 +0 +-0.13 +0.37 +0 + +> +563.472 + +> +155.9 + +> +2 +5 +10 + +$$$$ +2968 + -OEChem-09031415243D + + 56 55 0 0 0 0 0 0 0999 V2000 + -6.9484 -0.0231 0.0477 N 0 3 0 0 0 0 0 0 0 0 0 0 + 6.9420 0.0073 0.0274 N 0 3 0 0 0 0 0 0 0 0 0 0 + -5.7026 0.7782 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6927 -0.7895 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4806 -0.1312 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4719 0.1223 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1545 0.6360 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1432 -0.6389 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9270 -0.2798 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9529 0.3245 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6011 0.4819 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6258 -0.4358 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0683 -0.9246 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9728 -0.9204 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1838 0.8879 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0550 0.8648 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9814 0.9475 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1741 -0.9069 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6714 1.4155 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7462 1.4269 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7030 -1.4324 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6909 -1.4329 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4463 -0.8114 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4914 -0.7454 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4538 0.7575 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4746 0.7828 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1363 1.3273 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0954 1.2490 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0817 -1.2928 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1057 -1.2828 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9600 -0.8597 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9713 -1.0013 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0234 0.9911 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9798 0.9554 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5848 1.0893 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5386 1.1785 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6000 -1.0577 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5671 -1.1190 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9180 -0.3088 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3347 -1.7325 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0729 -1.3596 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7419 -0.3047 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9778 -1.3444 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2569 -1.7375 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1130 1.5105 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1815 1.5083 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0815 0.2638 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9020 0.2176 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3198 1.6721 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0588 1.3010 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7519 0.3644 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9902 1.3666 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2713 1.7662 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1121 -1.4935 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1580 -1.5621 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0748 -0.2861 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 15 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 16 49 1 0 0 0 0 + 16 50 1 0 0 0 0 + 17 51 1 0 0 0 0 + 17 52 1 0 0 0 0 + 17 53 1 0 0 0 0 + 18 54 1 0 0 0 0 + 18 55 1 0 0 0 0 + 18 56 1 0 0 0 0 +M CHG 2 1 1 2 1 +M END +> +2968 + +> +1 + +> +1 +30 +8 +31 +24 +11 +12 +21 +26 +29 +5 +22 +16 +7 +15 +28 +23 +13 +4 +3 +33 +2 +27 +10 +17 +9 +19 +14 +18 +20 +25 +32 +6 + +> +10 +1 -1.01 +13 0.5 +14 0.5 +15 0.5 +16 0.5 +17 0.5 +18 0.5 +2 -1.01 +3 0.5 +4 0.5 + +> +11 + +> +2 +1 1 cation +1 2 cation + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000B9800000001 + +> +43.1897 + +> +10.149 + +> +10299344 5 18342738511548545046 +11315181 36 18040438794205327793 +11638347 137 17385720267292752386 +12091667 2 18413670206649996245 +13885169 127 17895193277536308125 +14123256 10 18410293601101714922 +14170010 4 18342736343260324464 +14251764 18 18410855464423129119 +14251764 46 18410293605391407463 +15716309 27 18260547822564911895 +17093844 174 18413108352108518361 +18006028 8 18407759235659086621 +20281389 69 18341609309323658680 +20621476 8 10879996856365591224 +21150785 3 18410012130419965064 +21315763 28 18202563956525944912 +22224240 67 18272366481895200342 +23035841 295 17632576054401619599 +23521765 1 18341894086539083781 +33684 2 18410855447248547651 +5758199 1 18412545401179501819 +57583515 80 12179846096045732557 +67123 10 18410855473013063693 +8209 1 18410573980861765100 + +> +360.47 +31.27 +1.04 +0.96 +0.29 +0.01 +0.03 +0.22 +0.94 +0 +0.02 +0.01 +0 +-0.01 + +> +649.637 + +> +236.4 + +> +2 +5 +10 + +$$$$ +2966 + -OEChem-09031415243D + + 26 27 0 0 0 0 0 0 0999 V2000 + -1.5756 -0.0105 0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2923 1.4852 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5547 -0.6791 -0.8108 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0453 -1.8170 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1809 -1.2936 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5868 1.0665 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1402 -0.7842 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8316 0.5850 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4688 -1.1845 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8673 1.5284 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8391 0.2207 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4882 -0.2361 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1880 1.1192 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2247 -2.0838 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4031 -2.7239 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9861 -2.0350 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9565 -1.1560 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6542 1.5475 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7866 1.8179 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7162 -2.2390 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6472 2.5901 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5160 -0.5546 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9819 1.8580 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2226 1.7734 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7740 2.1421 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4698 -0.2730 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 24 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 9 12 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 22 1 0 0 0 0 + 13 23 1 0 0 0 0 +M END +> +2966 + +> +0.6 + +> +2 +1 + +> +20 +1 -0.79 +10 -0.15 +11 0.55 +12 -0.15 +13 -0.15 +2 -0.85 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.4 +25 0.4 +26 0.4 +3 -0.85 +4 0.14 +5 0.37 +6 0.51 +7 -0.14 +8 -0.14 +9 -0.15 + +> +1.8 + +> +5 +1 2 donor +1 3 donor +4 1 2 3 11 cation +6 1 4 5 6 7 8 rings +6 7 8 9 10 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000B9600000002 + +> +40.2394 + +> +25.434 + +> +10062212 137 18341883048716200427 +10130415 120 18260824861394157610 +10608611 8 18337110163102659328 +11401426 45 18342731897636311352 +11471102 20 18337951194976777637 +12138202 97 17968657245234758155 +124424 183 18113335310787440698 +12932764 1 17418087750098148185 +13380535 76 18409447020446471874 +13705890 14 16845576422113233622 +13897977 150 18409168843687886536 +14144814 61 18408887334383138176 +14251717 144 18411975858213702903 +14325111 11 18410575093284843913 +14897335 6 18339357578128898416 +14911166 2 18410582768918818918 +15219456 202 18335710484779148314 +15775835 57 18410858737383491589 +16945 1 18410304618109619138 +18186145 218 18336544928231645133 +200 152 17918272056214312878 +20201158 50 18411140229640375986 +20281407 28 10735881672589892807 +20645476 183 17677632989073786086 +20645477 70 18341045221130122623 +21501502 16 18410854326288496161 +23402539 116 18341886368947083244 +23402655 69 18341608196705531141 +23559900 14 18341057376604644100 +25 1 18262800657671222901 +2748010 2 18194693789469455586 +528886 8 18410290315689097538 +63268167 104 18341618087682657544 +69090 78 18341609360504557047 + +> +252.59 +5.73 +1.75 +0.72 +1.53 +0.11 +0.01 +-1.07 +-1.08 +-0.13 +0.1 +0.18 +0.09 +0.01 + +> +536.259 + +> +138.7 + +> +2 +5 +10 + +$$$$ +2905 + -OEChem-09031415243D + + 46 47 0 1 0 0 0 0 0999 V2000 + 2.2917 -1.0492 1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5573 -0.0964 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5392 -0.9251 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2330 0.0767 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8615 -1.2738 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0777 -1.2262 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3843 -2.7162 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7584 -2.5798 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6749 -3.5319 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8011 -0.2441 -0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2974 1.1881 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4825 -0.4793 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9980 1.7688 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0300 1.8567 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8357 -0.2432 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4526 3.0794 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4845 3.1673 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1958 3.7785 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9110 0.2245 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2687 0.5431 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4804 -1.3180 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7782 -0.4204 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7790 -1.1360 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8282 -2.8505 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7604 -3.0616 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2074 -2.9387 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5640 -2.5013 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9410 -3.9034 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5634 -4.4043 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5257 -0.3942 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9692 -1.7025 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1922 1.2412 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4977 1.4101 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9409 -1.3028 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8586 0.3552 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0039 3.5565 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2885 3.7108 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5500 4.7988 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8205 -0.3286 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7197 1.2767 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2575 0.4899 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1041 1.5941 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2919 -0.0448 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5298 -1.4540 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2707 -2.0157 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9074 -1.6112 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 31 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 21 46 1 0 0 0 0 +M END +> +2905 + +> +0.8 + +> +1 +40 +48 +131 +123 +6 +44 +135 +107 +151 +2 +124 +52 +100 +125 +31 +96 +114 +136 +105 +15 +158 +144 +152 +133 +157 +73 +33 +47 +122 +77 +116 +154 +41 +121 +43 +12 +113 +112 +92 +99 +13 +115 +68 +108 +134 +139 +7 +46 +34 +85 +106 +109 +80 +101 +60 +55 +120 +10 +45 +78 +36 +87 +75 +146 +79 +104 +24 +4 +26 +28 +39 +149 +148 +58 +137 +160 +156 +38 +64 +111 +35 +126 +88 +86 +130 +72 +11 +145 +93 +51 +18 +150 +97 +8 +59 +159 +102 +50 +143 +117 +3 +62 +76 +95 +153 +29 +140 +61 +142 +16 +138 +9 +69 +54 +17 +53 +5 +81 +91 +127 +132 +119 +128 +57 +118 +63 +84 +25 +129 +56 +19 +32 +74 +30 +71 +147 +27 +20 +82 +90 +66 +21 +37 +89 +14 +23 +70 +110 +42 +155 +65 +161 +22 +141 +67 +103 +49 +83 +98 +94 + +> +23 +1 -0.68 +10 0.2 +11 -0.14 +12 0.66 +13 -0.15 +14 -0.15 +15 0.28 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.27 +2 -0.43 +20 0.27 +21 0.27 +3 -0.57 +31 0.4 +32 0.15 +33 0.15 +36 0.15 +37 0.15 +38 0.15 +4 -0.81 +5 0.28 + +> +8 + +> +6 +1 1 acceptor +1 1 donor +1 3 acceptor +1 4 cation +5 5 6 7 8 9 rings +6 11 13 14 16 17 18 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000B5900000001 + +> +57.4051 + +> +30.449 + +> +10693767 8 18131362890657342390 +11045515 52 18118974585239867124 +11265709 11 18196659497169263598 +11405975 8 18410576172292098859 +11475781 23 17024561548698615279 +12617007 42 18341616962533283230 +12730499 353 18194133025870510059 +13004483 165 18051965931617907470 +13009979 54 17702680830047384595 +13134695 92 18341888546031408684 +13294875 104 17986670579109471504 +13533116 47 18413110585301698955 +13590594 115 18193850232139172169 +13681431 1 18409455747925265608 +13878862 14 18264466465887162525 +13911987 19 18118714113397591726 +13955234 65 18340490062115156667 +14170010 4 18412258445565902537 +14178000 15 18341613659629650768 +14955137 171 18412821409037150770 +15502722 9 18339364175066770289 +16988056 13 18334005065125773165 +17134986 127 18122066669741108732 +17539 30 17618223906049697790 +17844677 252 18411143516065674517 +17868525 174 18266736879682802585 +1813 80 17987525801080821254 +18785283 64 18334855081912659588 +18915476 22 18193295171902952107 +20369508 70 18410011009687046407 +20388580 30 18341615862894976831 +20645477 70 18335701667675590991 +21304303 282 17051301855235771140 +21478907 32 17761494686022356439 +221357 26 18262514772306613613 +221490 88 18336274521829326547 +22289505 5 18263358105861183319 +2255824 54 18413389851700056927 +23419403 2 17607206993161193708 +23526113 38 18041570130506981066 +23559900 14 18411131425368973523 +238 59 18267318683961859041 +283562 15 17903642882825967506 +312423 11 18130238098978350097 +46194498 28 18187646890713968151 +495365 180 18339639065700646625 +5281201 14 18408884015038121725 +5895379 119 17273153310043883945 +59755656 215 18410856594295512068 +6025842 7 18339923822359328247 +633830 44 18187635917557985311 +6442390 28 17906456884830232469 +6443956 14 18339923714584205966 +7164475 11 17760937238491786190 +7364860 26 18411982485532811268 +7471813 234 18130504137315214337 +77188 2 18268147552974235908 +81228 2 17831027823486009394 +84936 182 18199474427050904633 +9841814 1 18187919543458723995 +9971528 1 18271518693968460019 +9981440 41 17979345692415859913 + +> +409.58 +9.43 +4.38 +1.17 +23.95 +1.58 +-0.15 +-2.48 +2.57 +-7.23 +0.02 +-0.28 +0.36 +0.56 + +> +848.773 + +> +235.6 + +> +2 +5 +10 + +$$$$ +2904 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + -4.1323 2.6740 -0.1407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3592 -1.6790 0.1517 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8909 -0.4611 0.0758 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5720 -2.1624 -1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0011 -2.5732 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9102 -1.7569 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7258 0.6213 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7030 -0.7468 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7828 1.3849 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2045 -0.6814 -1.5883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3816 0.3030 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7214 -0.1670 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6639 1.0115 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1564 1.1988 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1712 -0.6308 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7745 0.1190 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9241 0.4908 -0.1345 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5252 0.9225 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8838 -0.4305 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2175 -0.8473 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5739 1.8558 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2328 0.1018 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9122 1.4529 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2465 -0.5721 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0738 -0.9776 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6483 0.6591 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7324 2.0061 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7327 1.1363 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9850 1.5138 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3343 2.1192 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7184 -0.4314 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2158 -1.7108 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0966 -0.5974 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6520 0.7056 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0835 0.2199 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8477 -0.6537 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9343 2.3723 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4475 -1.9069 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3358 2.9170 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2874 -1.6449 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8431 -0.0190 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 22 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 2 0 0 0 0 +M END +> +2904 + +> +0.8 + +> +7 +13 +5 +10 +8 +9 +12 +3 +14 +6 +2 +4 +1 +11 + +> +23 +1 -0.18 +10 -0.98 +17 0.72 +18 0.1 +19 -0.01 +2 1.45 +20 -0.15 +21 -0.15 +22 -0.01 +23 0.18 +3 1.45 +36 0.42 +37 0.4 +38 0.15 +39 0.15 +4 -0.65 +40 0.42 +41 0.42 +5 -0.65 +6 -0.65 +7 -0.65 +8 -0.91 +9 -0.87 + +> +4.6 + +> +11 +1 10 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 cation +1 9 donor +5 11 12 13 15 16 rings +6 18 19 20 21 22 23 rings +6 2 8 9 17 18 19 rings + +> +23 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000B5800000007 + +> +34.9055 + +> +55.901 + +> +10 15 18340758352323373952 +10411042 1 17904484352766079755 +10670039 82 18260830354794778092 +11315181 36 17967816067416030804 +11488393 25 17630340639999744606 +11578080 2 16952799567793640191 +11963148 33 18187925135602271395 +12011746 2 18333446555903920495 +12236239 1 17603303756920920916 +12390115 104 18270127799006719193 +12403259 415 18272926129145508184 +12616971 3 13614234906340921416 +12916748 109 18410294722663289712 +13140716 1 18049727609706489715 +13288520 33 18410857668100444373 +13402501 40 18343022186070705124 +13533116 47 12823028487073046180 +13862211 1 18409726296051669827 +14251764 18 18408600358571244562 +15042514 8 18193560188718432483 +15099037 51 18410857685454036100 +15196674 1 18337389331797645322 +17844677 252 18343025497438340640 +17980427 23 15140965002393402751 +18927931 339 18409452505504512519 +19141452 34 17988923426905382286 +19489759 90 18113336409882401833 +200 152 16415481537018848376 +21033648 29 18060123354486853080 +21236236 1 18412262822443753073 +21267235 1 18336552715730117147 +21279426 13 18268713805889266462 +21709351 56 18335697239316798813 +2297311 6 18341339928837898340 +23402539 116 18412259570936816647 +23536379 177 16702305646040331608 +23559900 14 18338794649445176648 +2916195 48 18272363192293162648 +3004659 81 18334581188708552990 +335352 9 18409449219121321236 +34934 24 18338793413127149661 +350125 39 18408605885155690728 +3545911 37 18411139100296306609 +38695281 34 17918276424212404023 +4340502 62 16225766307282961114 +474229 33 18410011056678355474 +5104073 3 18264773164351552241 +5486654 2 18259987089168218763 +59755656 215 18411700963116483206 +59755656 520 18113614607931454274 +6138700 20 18339083692586467598 +7495541 125 15554158285061038835 +9996256 80 18272368685054972654 + +> +444.48 +14.94 +2.2 +0.97 +11.39 +0.07 +0.16 +-1.44 +0.82 +-2.06 +-0.16 +0.14 +0.33 +0.61 + +> +910.951 + +> +257.2 + +> +2 +5 +10 + +$$$$ +2881 + -OEChem-09031415243D + + 48 51 0 0 0 0 0 0 0999 V2000 + -2.0040 -2.3928 0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0567 -2.9695 -0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -4.9364 -0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4483 2.4353 0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2237 1.3620 -0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7363 -1.0010 -1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2844 -1.8711 1.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9997 4.7556 -0.3412 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.6023 3.3593 0.2053 O 0 5 0 0 0 0 0 0 0 0 0 0 + -3.4663 3.7325 -2.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7026 2.3018 2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7849 -4.3440 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1130 -3.4043 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1483 -3.5955 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9440 -1.1813 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4313 -1.8338 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2427 0.0150 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1545 -0.8137 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1654 1.2310 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5115 0.3243 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5667 -1.1529 2.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0630 -1.7199 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6439 0.0155 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5549 -0.9132 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7879 1.2559 2.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1437 0.4413 -2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4887 0.0624 3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4191 -0.5823 -3.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9377 1.3353 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3193 0.2279 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8223 2.4203 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5915 1.2548 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1252 3.7650 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3737 2.4165 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1159 -5.1379 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6204 -3.9647 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1758 -2.9904 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0813 -4.3144 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8787 -2.8820 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3575 -2.0520 3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5319 -2.4993 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7261 2.1971 3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4181 1.3224 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2022 0.0788 4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1387 -0.4968 -4.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3816 -5.4334 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2331 1.3444 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6173 0.1628 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 46 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 23 2 0 0 0 0 + 7 24 2 0 0 0 0 + 8 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 33 2 0 0 0 0 + 11 34 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 22 2 0 0 0 0 + 17 19 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 25 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 28 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 29 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 42 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 28 45 1 0 0 0 0 + 29 31 2 0 0 0 0 + 29 47 1 0 0 0 0 + 30 32 2 0 0 0 0 + 30 48 1 0 0 0 0 + 31 33 1 0 0 0 0 + 32 34 1 0 0 0 0 +M CHG 2 8 -1 9 -1 +M END +> +2881 + +> +1 + +> +2 +16 +190 +151 +198 +76 +91 +38 +185 +77 +130 +148 +43 +109 +27 +41 +85 +143 +94 +59 +1 +7 +101 +194 +175 +11 +67 +84 +32 +45 +88 +25 +126 +62 +189 +146 +199 +14 +31 +174 +49 +19 +153 +48 +141 +37 +55 +140 +97 +127 +200 +23 +33 +69 +39 +36 +57 +191 +169 +60 +170 +5 +4 +53 +54 +145 +98 +42 +155 +104 +87 +68 +160 +3 +161 +100 +119 +134 +181 +147 +106 +157 +195 +79 +138 +192 +58 +180 +171 +51 +66 +90 +95 +28 +112 +9 +92 +197 +188 +129 +139 +137 +178 +125 +15 +135 +108 +13 +149 +10 +128 +63 +26 +165 +167 +117 +131 +111 +50 +122 +65 +113 +176 +107 +17 +82 +183 +196 +118 +8 +21 +186 +123 +162 +193 +184 +34 +30 +105 +35 +154 +144 +115 +152 +18 +166 +20 +179 +132 +120 +93 +74 +182 +44 +72 +12 +81 +40 +164 +46 +163 +103 +56 +172 +158 +47 +121 +71 +156 +133 +187 +75 +150 +52 +64 +96 +114 +99 +83 +102 +89 +80 +136 +177 +24 +173 +142 +124 +29 +86 +116 +159 +78 +61 +110 +73 +70 +168 +6 +22 + +> +43 +1 -0.36 +10 -0.9 +11 -0.9 +12 0.28 +13 0.28 +14 0.28 +15 0.08 +16 0.08 +17 0.09 +18 0.09 +19 0.08 +2 -0.36 +20 0.08 +21 -0.15 +22 -0.15 +23 0.47 +24 0.47 +25 -0.15 +26 -0.15 +27 -0.15 +28 -0.15 +29 -0.14 +3 -0.68 +30 -0.14 +31 -0.17 +32 -0.17 +33 1.05 +34 1.05 +4 -0.16 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.4 +47 0.15 +48 0.15 +5 -0.16 +6 -0.57 +7 -0.57 +8 -0.9 +9 -0.9 + +> +8 + +> +18 +1 1 acceptor +1 10 acceptor +1 11 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +3 8 10 33 anion +3 9 11 34 anion +6 15 17 19 21 25 27 rings +6 16 18 20 22 26 28 rings +6 4 17 19 23 29 31 rings +6 5 18 20 24 30 32 rings + +> +34 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000B4100000002 + +> +108.4855 + +> +91.567 + +> +10032420 55 17626904820944602269 +10165383 225 17331182273513485655 +12104220 1 17612581638285037264 +12156800 1 15657676295683600975 +128993 33 17769414622932758527 +13761468 95 18055935405229103032 +14114206 34 16760613619550399084 +14114207 22 16103310767755785997 +14279260 333 16407098761795447372 +14415361 192 17176876000275660781 +14468879 13 18408885105575147569 +150020 26 16519639196377336825 +15664445 248 13971670687554316347 +17974551 9 17531809030973599706 +18981168 100 18123218773053403139 +20600515 1 17692544724240817287 +21860390 5 17765698136465826262 +238 59 17915182312549706505 +35225 105 18269297745005582511 +469060 322 17761780963046785242 +4742675 86 16700903889200829080 +550186 7 18126571356590986332 +57527585 21 16987733444151556425 +6287921 2 17052507933502060834 +9981440 41 18337378383731108609 + +> +635.14 +7.09 +5.81 +3.28 +4.19 +1.67 +-0.08 +-8.8 +-0.76 +-3.04 +0.99 +-0.03 +-0.51 +3.06 + +> +1406.216 + +> +335.8 + +> +2 +5 +10 + +$$$$ +2818 + -OEChem-09031415243D + + 42 45 0 0 0 0 0 0 0999 V2000 + 5.1860 -3.0980 -0.1688 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6132 -0.9339 0.2115 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2856 -1.8921 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6603 -0.8825 0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9247 1.8304 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4356 -1.1215 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9840 -1.7684 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9173 -0.9796 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4754 -1.6127 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4788 -0.1756 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5383 1.1544 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7106 -1.7772 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6573 2.0694 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0122 -0.6481 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7897 1.8024 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5679 0.6034 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3221 3.5299 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8544 -1.7840 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9525 3.1302 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9003 3.9970 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9387 0.6862 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2065 -1.6866 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7512 -0.4432 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1798 -0.3859 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2376 -2.1146 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7471 -2.8158 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4069 -1.4913 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5066 -1.2136 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1386 0.0607 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6823 -0.6070 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7355 -2.3208 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9927 -2.4869 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9838 -0.7689 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3146 -2.0264 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4497 -1.8338 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6254 1.1952 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1177 4.2069 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4295 -2.7685 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8915 3.5784 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3888 1.6595 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1173 5.0560 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8016 -0.3309 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 13 2 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 36 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 42 1 0 0 0 0 +M END +> +2818 + +> +0.6 + +> +1 +4 +3 +6 +5 +2 + +> +31 +1 -0.18 +10 0.2 +11 0.01 +12 0.27 +13 0.42 +14 0.1 +15 -0.15 +16 0.18 +17 -0.14 +18 -0.15 +19 -0.15 +2 -0.84 +20 -0.15 +21 -0.15 +22 0.18 +23 -0.15 +3 -0.81 +35 0.4 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.6 +40 0.15 +41 0.15 +42 0.15 +5 -0.63 +6 0.37 +7 0.37 +8 0.27 +9 0.27 + +> +2.4 + +> +9 +1 2 cation +1 3 cation +1 4 cation +1 4 donor +1 5 acceptor +6 11 13 15 17 19 20 rings +6 14 16 18 21 22 23 rings +6 2 3 6 7 8 9 rings +7 4 5 10 11 13 14 16 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000B0200000001 + +> +97.6522 + +> +45.741 + +> +10254770 206 16172563898706513850 +10411042 1 18410572881429693851 +10616163 171 18194965141366771542 +10693767 8 18269540780273349191 +10906281 52 17974009749802288384 +1100329 8 17324918158196438307 +11045515 52 18261106404911010045 +11578080 2 17703206490942294281 +12107183 9 18343031004092244859 +12236239 1 17845660377668926555 +12422481 6 17916039975023095691 +12553582 1 18339074994803017366 +12643181 29 17548142126493332134 +12788726 201 18261106340138464562 +13004483 165 18341322340551026390 +13134695 92 18266178507874024413 +13140716 1 18339641118927168400 +13540713 5 18116160966003830894 +13544653 18 18335144206268387374 +13690498 29 18269571442271241918 +138480 1 15240039435224387949 +13911987 19 17828222209220408460 +14178342 30 18047169883778262194 +14347332 77 18338801096544567710 +14790565 3 17544203034979887845 +14866123 147 18194967344710965625 +15042514 8 18267023855974354265 +16087824 20 18338234835651733909 +17357779 13 18261946440257990797 +17492 89 18338234843893320358 +1813 80 18271822240660902695 +18335252 114 18338784699034100127 +20775438 99 17335284719406644623 +21279426 13 18261945276828229973 +21307412 95 17337323965795418534 +21478907 32 18410855425768429926 +21641784 216 18041860470866111324 +21703447 108 18337939131189246634 +221357 26 18262506096593910511 +22182313 1 18266716125847050709 +22950370 63 18411141363485667239 +23175994 123 18261113023745867007 +23352939 185 18270969041080995017 +23536364 44 18189878852126460719 +23557571 272 18341620274469909646 +23559900 14 18125713484482136530 +23598288 3 18268143167380129798 +2748010 2 18339065073502722000 +2871803 45 18260266356589755010 +3091708 16 9208145450115028009 +3421961 26 18268146642066726753 +352729 6 18052252886819439244 +44062 13 18051699841604337494 +46194498 28 17459746124087454895 +463206 1 18265332983364329366 +5104073 3 18268143163950150874 +58779409 54 18193269702688902916 +59025328 239 17626062633724073981 +6443956 14 18264487467401273213 +70251023 43 18409728456510254690 +7164475 11 18337114475819205588 +7237137 82 18262812765637783108 +7970288 3 18411135857079845439 +81228 2 18333726905615582777 +9709674 26 18335988575944108762 + +> +455.27 +9.73 +4.33 +0.91 +2.51 +4.02 +0.05 +-10.78 +-1 +-1.2 +-0.33 +-0.71 +-0.33 +0.03 + +> +980.468 + +> +247.7 + +> +2 +5 +10 + +$$$$ +2805 + -OEChem-09031415243D + + 47 49 0 1 0 0 0 0 0999 V2000 + 6.5751 -2.0396 -0.5599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0498 -0.9256 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6255 -1.1510 0.2681 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5788 -2.1443 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9699 0.2024 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0049 -1.8263 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3760 0.5972 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4148 -0.4162 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2617 -1.4951 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2592 -0.5446 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0374 -0.0723 0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4363 -0.5705 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8088 1.3578 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4554 -0.3099 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6578 -1.2720 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1863 2.3921 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2273 1.5972 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7424 -0.7671 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9448 -1.7293 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9754 3.7093 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0165 2.9144 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9870 -1.4768 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3905 3.9703 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3168 -3.1407 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5425 -2.1901 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8970 0.2799 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3224 0.9687 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0749 -1.9252 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7013 -2.5537 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6277 1.5893 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4032 0.6695 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3956 -0.1717 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5111 -0.3654 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1449 -1.4850 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0171 -2.5159 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3307 -0.6240 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4745 0.4822 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9061 -0.1308 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2769 0.2374 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8636 -1.4706 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6373 2.2018 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0448 0.7971 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5447 -0.5637 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1214 -2.2788 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2657 4.5315 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4325 3.1181 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2277 4.9958 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 46 1 0 0 0 0 + 23 47 1 0 0 0 0 +M END +> +2805 + +> +0.8 + +> +1 +50 +28 +32 +43 +56 +47 +27 +13 +25 +55 +3 +53 +48 +33 +9 +26 +44 +52 +41 +37 +19 +10 +24 +5 +49 +51 +8 +22 +54 +14 +31 +4 +12 +7 +20 +29 +16 +34 +15 +36 +35 +11 +30 +18 +40 +6 +2 +38 +21 +17 +45 +46 +42 +23 +39 + +> +29 +1 -0.18 +10 0.28 +11 0.57 +12 -0.14 +13 -0.14 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.56 +20 -0.15 +21 -0.15 +22 0.18 +23 -0.15 +3 -0.81 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +5 0.27 +9 0.27 + +> +7.2 + +> +5 +1 2 acceptor +1 3 cation +6 12 14 15 18 19 22 rings +6 13 16 17 20 21 23 rings +6 3 4 5 6 7 8 rings + +> +23 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AF500000001 + +> +53.4623 + +> +25.373 + +> +10366900 7 17167857583004172763 +11405975 8 18337393867948177251 +11421498 54 17096078083080974617 +11475781 23 14116979933191031227 +12166972 35 18272933856086488401 +12516196 113 18410855460360601722 +12549972 3 17678187203026389193 +12617007 42 18334859450005169336 +12788726 201 18043247951291915274 +13009979 54 18272381879637800105 +13590594 115 18335428941547769361 +14170010 4 18341047523105726249 +14251764 30 18410290276950418134 +14341114 176 18338800117402332899 +14347329 18 16082468009508110751 +14347332 77 18119247264873271850 +14955137 171 18341895207699770863 +15081414 286 18336822108178444692 +15131766 46 15839546428957421858 +15420108 30 17695609037989093824 +16087824 20 18193558853522043805 +16994733 274 14779545664776906150 +17357779 13 18340753858769372852 +17492 89 18122625217828162503 +17844677 252 18337394954659312035 +17980427 23 17560532732862042929 +18006028 8 18411982438525775294 +1813 80 18410579482920684166 +18222031 100 18411139134487090786 +20238998 120 18342175557691079408 +20286276 3 18048039863532079603 +20554085 129 10665507495547839966 +21033648 29 17560503033300321819 +21267235 1 18408608080817473915 +21285901 2 18199756855821520214 +21304303 172 18201165342901240409 +21641784 216 17604723148917078700 +21709351 56 18411691115669246079 +23557571 272 18267587914614608342 +23558518 356 17832414667988973059 +23559900 14 18338794645603539291 +249057 3 18410854357440054631 +283562 15 18262523559730755202 +3004659 81 18114185229049588814 +3103668 31 18117274749318315669 +340366 18 18342455997596281823 +3411729 13 18192424397628501584 +3421961 26 18340484564240785696 +437815 12 18412262818132604455 +5104073 3 18266185114277589659 +57262259 84 18267587905856030948 +6442390 28 17333664777743759584 +6443956 14 18411982494075403104 +68521 5 18263081033363315004 +70251023 43 18409170974841199738 +7164475 11 17970907761549489130 +7399639 24 18200860804814923530 +7495541 125 18114465660201482011 +77188 2 18413390943028380256 +81228 2 18191600652954830560 +8863177 126 17750811032974304987 +9709674 26 18118966034572248411 +9841814 1 18042670853341668112 +9971528 1 18341890822485271355 +9981440 41 17329423355857539905 + +> +464.35 +13.85 +3.85 +1.09 +9.31 +5.08 +0.06 +-14.15 +0.4 +-1.09 +0.67 +-0.87 +0.36 +0.8 + +> +971.022 + +> +263.4 + +> +2 +5 +10 + +$$$$ +2803 + -OEChem-09031415243D + + 23 24 0 0 0 0 0 0 0999 V2000 + -0.6943 -2.7291 -0.4532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7006 2.7304 -0.4526 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8328 0.0005 -0.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5073 0.0020 -0.9263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7928 0.0018 1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9605 -0.0026 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2689 0.0018 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6703 0.0019 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7949 0.0004 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4585 -1.2083 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4612 1.2077 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7567 -1.2098 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7595 1.2060 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4071 -0.0027 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5811 0.8873 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5737 -0.8979 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5457 -0.8837 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5461 0.8908 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9087 -0.0013 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5577 0.0017 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2757 -2.1428 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2808 2.1377 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4179 -0.0039 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 23 1 0 0 0 0 +M END +> +2803 + +> +0.6 + +> +1 +4 +3 +2 + +> +19 +1 -0.18 +10 0.18 +11 0.18 +12 -0.15 +13 -0.15 +14 -0.15 +19 0.4 +2 -0.18 +20 0.4 +21 0.15 +22 0.15 +23 0.15 +3 -0.82 +4 -0.55 +5 -0.7 +6 0.37 +7 0.25 +8 0.55 +9 0.1 + +> +2.6 + +> +5 +1 3 donor +1 4 donor +4 3 4 5 8 cation +5 3 5 6 7 8 rings +6 9 10 11 12 13 14 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000AF300000001 + +> +52.8333 + +> +25.417 + +> +11132069 177 18413390925647407713 +12251169 10 18341328989265655328 +12382932 28 18409731755102672827 +13024252 1 15574711387737584013 +13581323 91 18408039611081640002 +15076042 46 18188766120051283298 +15309172 13 18411143510932060747 +15375462 189 17822295720559214600 +15669948 3 18337111275641510046 +15775835 57 18411419475244210819 +16945 1 18410855460439372285 +17846911 113 18340765953639838801 +19049666 15 17843692058238326678 +19422 9 17894634751240946202 +200 152 15864064386329922760 +20510252 161 18271529706159410849 +20645464 45 17918274255248208823 +20871998 184 18410858754679392327 +21486144 27 17275096254368744448 +21650355 55 18337381738184761265 +22445834 79 17822286855857440058 +23402539 116 18272079526846006471 +23419403 2 16837075131572905829 +23559900 14 18271532992415690142 +23598294 1 18407755928359831776 +27216 239 17057777866990607306 +2748010 2 17976839596779535445 +3250762 1 17689441481899298007 +43471831 8 18335703793431747267 +465052 167 17969804045307161867 +5706482 22 18339069394297428315 +75552 356 18411139164351154651 +77492 1 17676212381036810444 +81228 2 18055053609128716991 +90316 7 18261107444040407317 + +> +276.91 +5.85 +2.25 +1 +4.08 +0 +0.15 +0 +1.5 +-1.63 +-0.51 +0.52 +0 +0 + +> +568.48 + +> +160.5 + +> +2 +5 +10 + +$$$$ +2797 + -OEChem-09031415243D + + 25 25 0 0 0 0 0 0 0999 V2000 + 4.9133 -0.0251 -0.4025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8391 0.0422 0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1019 -0.0979 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3804 0.1327 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7207 -0.0154 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4589 -1.3238 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4559 1.2079 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1276 0.0164 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5007 0.0265 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1787 1.2248 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1763 -1.1878 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5452 1.2089 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5428 -1.2039 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2274 -0.0055 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2241 -1.4964 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4992 -1.3361 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4908 -2.1821 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4797 2.1324 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2273 1.3033 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4996 1.1600 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6666 2.1790 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6620 -2.1272 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0667 2.1506 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0624 -2.1573 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9980 -0.0749 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 24 1 0 0 0 0 +M END +> +2797 + +> +0.6 + +> +1 +8 +9 +3 +5 +7 +4 +2 +10 +6 + +> +17 +1 -0.18 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.18 +2 -0.36 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.5 +3 -0.65 +4 -0.57 +5 0.34 +8 0.66 +9 0.08 + +> +3 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 acceptor +3 3 4 8 anion +3 5 6 7 hydrophobe +6 9 10 11 12 13 14 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AED00000001 + +> +48.7125 + +> +30.517 + +> +11031198 65 18187652401062173118 +11062470 55 14549019879470282712 +11401426 45 18341326765126567800 +11471102 20 18409445890890918600 +12500047 106 13973963177561343068 +12932764 1 18337659876156395160 +13214271 11 17676487267728913303 +13221675 6 18412544314505095086 +13581323 91 15195561308078560333 +14115302 16 17632577192604778814 +14144814 61 18060136535535300843 +14911166 2 18410017645991423078 +14943859 89 18335139812796275498 +14993402 34 18131628984933697687 +15309172 13 18343867705980257091 +15775835 57 18410855486167114614 +16945 1 18336252505541435394 +17844478 74 17967818232121479653 +18175812 5 17676490574769367503 +18186145 218 18343295998820504448 +19422 9 17988926716407043663 +200 152 18342168964746792621 +20201158 50 18187082840906079130 +20279233 1 17603304847510240059 +20645477 70 18262227807676376679 +21119208 17 18201719561359708750 +22802520 49 17751629962424075172 +23402539 116 16660360411301734162 +23402655 69 18336819810449517205 +23557571 272 15647048244380017374 +23559900 14 16660642930393270130 +25 1 18333448729479294618 +528886 8 18411132558876206362 +74978 22 17560793394105087041 +77492 1 17846781805928771041 + +> +272.38 +7.39 +1.28 +1.04 +1.91 +0.01 +0.03 +0.04 +0.51 +0.39 +0.17 +-0.74 +-0.01 +-0.06 + +> +557.543 + +> +158.8 + +> +2 +5 +10 + +$$$$ +2784 + -OEChem-09031415243D + + 52 55 0 1 0 0 0 0 0999 V2000 + 0.8980 -0.0567 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0896 2.0158 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7081 -0.1466 2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7116 0.9667 -0.8665 N 0 3 0 0 0 0 0 0 0 0 0 0 + 3.2814 -0.4949 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4362 1.4507 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1771 0.5626 1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9035 1.0737 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5317 -0.4954 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6244 0.2304 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3280 -1.3625 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9681 1.8294 -2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1740 0.7935 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4854 0.0056 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3598 -1.3664 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6319 0.8096 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5424 -1.4917 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8888 0.6907 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0689 -2.4215 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3619 1.6207 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4276 -2.7421 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9339 1.4235 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9541 -3.6719 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4070 2.3536 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1335 -3.8320 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6930 2.2549 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0930 -1.1308 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6390 1.4241 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6188 2.4896 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1695 1.1834 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0345 2.1317 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7931 0.7200 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4281 -0.7953 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6650 -0.5406 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4368 -0.4923 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6272 0.8725 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4091 -1.9499 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1436 -2.0924 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 2.8676 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8832 1.4774 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1145 1.7316 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9779 0.7129 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0062 -0.6535 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1023 0.0412 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7195 -2.3167 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3782 1.6924 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2068 -2.8653 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9359 1.3444 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5054 -4.5204 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2213 2.9955 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0455 -4.8051 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5072 2.8236 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 42 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 45 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 46 1 0 0 0 0 + 21 25 2 0 0 0 0 + 21 47 1 0 0 0 0 + 22 26 2 0 0 0 0 + 22 48 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 26 52 1 0 0 0 0 +M CHG 1 4 1 +M END +> +2784 + +> +0.8 + +> +3 +43 +49 +55 +67 +32 +51 +45 +50 +53 +29 +7 +41 +57 +63 +9 +52 +56 +15 +23 +47 +30 +38 +48 +25 +4 +1 +34 +12 +22 +59 +6 +2 +64 +8 +21 +66 +17 +62 +36 +5 +16 +10 +40 +28 +54 +27 +58 +35 +60 +46 +42 +13 +20 +39 +31 +19 +44 +37 +61 +24 +26 +65 +33 +14 +11 +18 + +> +34 +1 -0.43 +12 0.5 +13 0.66 +14 0.63 +15 -0.14 +16 -0.14 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +3 -0.68 +4 -1.01 +42 0.4 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +50 0.15 +51 0.15 +52 0.15 +6 0.5 +7 0.28 +8 0.5 +9 0.5 + +> +6.2 + +> +7 +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +6 15 17 19 21 23 25 rings +6 16 18 20 22 24 26 rings +8 4 5 6 7 8 9 10 11 rings + +> +26 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AE000000003 + +> +87.4998 + +> +35.522 + +> +10498660 4 18271816743572125392 +105312 117 18411700971917258509 +10764073 3 15435073213283488959 +107951 10 18113910337756921203 +10871710 139 17829345909343989388 +11488393 25 18124036720280633219 +11578080 2 17842830294325398129 +12156800 1 15117813737262426846 +12516196 113 8934702427831710965 +12553582 1 17837774791548287610 +12592029 89 18265332815991928195 +12714826 92 18127415763518504291 +12788726 201 18118401976032130355 +12969540 114 18340756053650654733 +13004483 165 17907288102958020967 +13149001 5 17916850448062712537 +133893 2 17838629850890914795 +13583140 156 17676781910732748424 +13726171 33 18054531337238051472 +14790565 3 18269561546371569185 +15131766 46 14925090329970355982 +15163728 17 18192442870251102069 +15238133 3 17023187059783359444 +15664445 248 16969979853547275901 +16752209 62 18200302350759019503 +17980427 23 17168150005915889653 +1813 80 17691129657202471575 +18222031 100 11314324831795373057 +20197701 30 18339349761204251207 +20511986 3 18115010988178511600 +20602899 9 18131351895329664467 +21033648 29 18268689659098695920 +21756936 100 17532954902963717068 +22393880 68 18266469883251882684 +22907989 373 18268713985998298783 +23227448 37 17894636980086405589 +23419403 2 13173540733090897395 +23559900 14 18131074831817116488 +23598288 3 18260833760081377426 +268830 7 16588299544968510868 +3027735 51 17913494536621749273 +3298306 158 18339921490054981815 +340366 18 18334861576409613638 +34934 24 18335415773193376992 +3729539 64 17981621372226995102 +4015057 19 16917055711658275464 +81228 2 17906989010257122747 + +> +512.48 +9.39 +3.64 +1.66 +3.68 +3.78 +0.18 +-6.67 +0.8 +-3.44 +1.63 +0.65 +-0.18 +0.09 + +> +1116.26 + +> +275.8 + +> +2 +5 +10 + +$$$$ +2783 + -OEChem-09031415243D + + 35 35 0 1 0 0 0 0 0999 V2000 + -2.8028 2.9443 -0.0893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0342 -2.3078 0.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8433 -0.4642 -2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0570 -0.5347 -0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6173 0.6553 0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0623 0.1180 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7173 -0.1464 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6611 -0.8291 -0.8673 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4541 -0.3134 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9062 1.6360 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8496 -0.3012 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7404 -0.4349 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6390 -1.4209 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0941 0.9034 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3865 1.2669 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9315 -1.0575 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3052 0.2863 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1550 -1.5479 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4950 -0.4191 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5893 0.9322 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7782 -1.9185 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2411 0.1602 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5860 -1.3987 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6224 -0.0348 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0428 2.0415 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 1.9438 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7821 2.1446 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7112 0.0016 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9768 0.1656 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7583 -1.3893 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3439 -2.4671 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3884 1.6697 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7597 -0.6848 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2815 -0.0572 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8858 1.6303 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 34 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 17 2 0 0 0 0 +M END +> +2783 + +> +0.6 + +> +1 +13 +8 +5 +14 +7 +6 +11 +4 +2 +10 +12 +9 +3 + +> +20 +1 -0.18 +12 -0.14 +13 -0.15 +14 -0.15 +15 0.18 +16 0.18 +17 0.1 +18 0.36 +2 -0.18 +3 -0.68 +31 0.15 +32 0.15 +33 0.4 +34 0.4 +35 0.4 +4 -0.9 +5 -0.9 +6 0.27 +7 0.27 +8 0.42 + +> +4 + +> +8 +1 3 acceptor +1 3 donor +1 4 cation +1 4 donor +1 5 cation +1 5 donor +4 6 9 10 11 hydrophobe +6 12 13 14 15 16 17 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000ADF00000001 + +> +47.5502 + +> +40.598 + +> +10319926 262 18339916027125775938 +10366900 7 18336540603226140370 +11132069 177 18341060652978882063 +12107183 9 17684358461129528120 +12119455 92 17346597465294787950 +12236239 1 17385729088285042286 +12251169 10 18334296456996547756 +12507560 40 18340488842233902038 +12596602 18 17676773157858339848 +12633257 1 18412269427997953273 +12670546 56 18334285492129527402 +12707595 3 13695869242393134526 +12892183 10 18335413591270843066 +13140716 1 18265066884944875841 +13214271 11 18273496784449125783 +13296909 8 18040431066741504669 +13533116 47 17822563919860825931 +13583140 156 18130777950133702326 +13675066 3 18060131051405454194 +13897977 58 18336831982513408444 +14178342 30 18187937135856069759 +14289901 80 18407760339518130530 +14341114 176 18335707130773777864 +14341114 328 18260547840187912608 +14420673 8 18047750404454018850 +15099037 37 18412547647695310831 +15219456 202 17988933227535559030 +16945 1 18264231144448944967 +1813 80 16226619468293052638 +18186145 218 15626221347151458282 +19050596 39 18334574659376866882 +19433438 15 12751239233526804250 +19433438 28 18343018917531897970 +200 152 15068618296726288438 +20432913 95 15357980036352489216 +20510252 161 18341898489228735123 +20645477 56 17560792277993832248 +20645477 70 16773240570245553518 +20671657 53 11746933175059837342 +21033648 29 17632281359927094000 +21065198 48 18113893854083135466 +21065199 12 18411697690852368562 +21637258 2 15575287618183462105 +21650355 55 18335986471352156963 +21652331 79 18340484590321968720 +22079108 93 15410618150584258143 +22182937 141 18129106628045835201 +22854114 59 17918277558099158462 +22943178 12 18129670698732149366 +2297311 6 18340218452662519974 +23402539 116 18342733066205494079 +23402655 69 11959734889056418218 +23403322 49 11746929880566551160 +23557571 272 18271535199549117981 +23559900 14 18269280067046623958 +2838139 119 15625388883905953793 +3009799 131 18263348331228235351 +4214541 1 18409166580556749624 +474 4 14692564455571690402 +5104073 3 18410854395324569352 +573450 72 18113611266214075018 +7097593 13 17825654570074501450 +7615 1 17458641028748882437 +77779 3 18408885135924177010 +90316 7 17676487185824433045 + +> +337.76 +10.32 +2.15 +1.21 +8.35 +1.06 +-0.15 +-0.28 +3.43 +-3.07 +0.24 +0.82 +-0.26 +0.37 + +> +670.899 + +> +204.6 + +> +2 +5 +10 + +$$$$ +2780 + -OEChem-09031415243D + + 50 52 0 0 0 0 0 0 0999 V2000 + 3.2609 -3.8181 0.4456 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5336 2.2877 1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6158 1.8451 -0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6836 1.0349 -0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7914 0.8087 0.7806 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8308 -2.7714 -0.8046 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2792 1.7096 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4621 0.9468 1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7422 2.5319 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2388 0.1587 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5435 1.6912 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4679 0.2788 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6933 -0.3371 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1256 1.1822 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1034 0.1499 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6171 -1.6117 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8824 0.3787 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2967 0.5339 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7528 -2.1820 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0180 -0.1917 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7763 -1.1774 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9532 -1.4719 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2016 -0.4503 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6811 -2.1613 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8939 -1.7979 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2231 2.4327 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1133 2.3968 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1414 1.6632 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1153 0.2621 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1154 2.9850 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3728 3.3585 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6317 -0.6745 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0840 -0.2621 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9051 2.3603 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8862 0.9527 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8639 -0.5053 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7892 0.9416 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5285 -0.0819 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6941 -2.1840 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9438 1.3771 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7032 -3.1801 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9526 0.3612 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8536 -1.4823 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8375 -1.9162 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1458 -0.1600 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6243 -3.7530 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7052 -2.4890 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7474 1.9523 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4970 3.4910 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1408 2.3547 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 38 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 46 1 0 0 0 0 + 6 47 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 21 2 0 0 0 0 + 16 19 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 22 2 0 0 0 0 + 19 41 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 48 1 0 0 0 0 + 26 49 1 0 0 0 0 + 26 50 1 0 0 0 0 +M END +> +2780 + +> +0.8 + +> +1 +78 +75 +132 +91 +109 +71 +79 +67 +135 +69 +115 +39 +90 +119 +51 +127 +83 +92 +59 +5 +74 +52 +82 +106 +73 +53 +35 +143 +145 +80 +29 +112 +23 +121 +110 +130 +10 +89 +85 +14 +147 +34 +139 +93 +65 +98 +125 +16 +144 +105 +88 +87 +129 +68 +137 +124 +6 +61 +149 +33 +24 +17 +76 +95 +15 +72 +27 +31 +57 +18 +120 +45 +114 +148 +107 +111 +94 +134 +146 +38 +63 +40 +43 +62 +81 +49 +42 +9 +108 +37 +8 +66 +36 +48 +123 +99 +58 +12 +26 +140 +7 +70 +77 +54 +116 +84 +104 +122 +113 +25 +102 +55 +131 +136 +30 +56 +13 +141 +28 +21 +19 +118 +22 +11 +96 +101 +126 +100 +32 +3 +97 +60 +138 +20 +47 +41 +128 +86 +142 +46 +50 +103 +44 +133 +2 +4 +117 +64 + +> +34 +1 -0.18 +10 0.27 +11 0.27 +12 0.41 +13 -0.14 +14 0.54 +15 0.09 +16 -0.15 +17 -0.15 +18 0.08 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.18 +25 0.1 +26 0.28 +3 -0.36 +38 0.37 +39 0.15 +4 -0.81 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.4 +47 0.4 +5 -0.73 +6 -0.9 +7 0.3 + +> +7.2 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 donor +1 6 cation +1 6 donor +6 13 16 17 19 20 22 rings +6 15 18 21 23 24 25 rings +6 4 7 8 9 10 11 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000ADC00000001 + +> +84.2451 + +> +45.681 + +> +10319926 262 13542465410377477501 +10670039 82 13696142926257375158 +10928967 22 18060123345533058023 +11135609 187 18264773327418618153 +11315621 136 18339083692560366702 +117089 54 17699863821471580462 +12107183 9 18057895658599371281 +12592606 108 18131066053083688559 +12596602 18 15194992916834513879 +12760667 363 18060133216042532515 +12788726 201 17489316282319877721 +13402501 40 18409448094341666355 +13533116 47 18343864437182986977 +1361 2 18114465664232555964 +13955234 65 17915731183785773760 +14251764 30 18411979196089067983 +14420673 8 18411702080794657359 +14617045 38 18411138082193826711 +15082195 135 17822589308056168780 +15183329 4 18409164390540075899 +15348495 7 11455884789281654621 +15352257 5 18409729599673123099 +15537594 2 18059288867904984167 +15799311 1 18339658797144122011 +17492 89 18266455400173656774 +17909252 39 18343015550204087994 +19319366 153 18340762745637015542 +20567600 234 9007052487799048249 +20567600 247 18341046436837910687 +21033650 10 16951122855458616061 +21344244 181 18259707817636650555 +21344244 246 18409738349016851524 +21641784 216 15719662183276213925 +21859007 373 12678918783258873203 +221357 26 18410572855865456050 +22950370 63 18411981382169548713 +23522609 53 17985577587295240433 +23559900 14 18335977640303336489 +24771750 20 17101733137977535445 +25222932 49 18198900490666190095 +2838139 119 8862675581675444043 +2916195 48 9655577418298903589 +3004659 81 18334855000450783842 +314194 84 18271237318044944575 +33382 64 18412825798245716409 +345986 75 17561080285404869315 +3472631 163 15141252074028900172 +34797466 226 17530964734940082277 +351380 3 17775282781252000431 +397830 11 10087346885847430117 +4098825 35 18260548887928064517 +439807 62 18336264548556276655 +4435113 14 18335715974254664307 +46194498 28 17967530203209630204 +463206 1 18270673272458696511 +465052 167 18131634490902416820 +484989 97 18335712675693199354 +5104073 3 17704069560367422288 +54039377 194 18201723908336702414 +6371380 46 10735888300247573188 +7970288 3 18129943365010913334 + +> +510.26 +17.39 +3.4 +1.25 +17.09 +1.79 +0.05 +10.18 +-4.07 +-4.41 +-0.03 +-0.08 +-0.58 +0.2 + +> +1077.227 + +> +285.9 + +> +2 +5 +10 + +$$$$ +2771 + -OEChem-09031415243D + + 45 47 0 1 0 0 0 0 0999 V2000 + -2.0573 5.0073 -0.1688 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1141 -0.6063 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5890 -2.2435 -0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6873 -1.0534 -0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0688 -0.2352 0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.9383 -1.2115 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3868 -0.3360 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0974 -0.8278 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3643 -1.2495 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5969 1.1570 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1732 -1.0954 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2381 -2.2038 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0297 -0.0271 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4662 -1.0245 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1367 1.6098 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5499 2.0026 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4110 -0.2160 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1254 -0.7114 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6303 2.9110 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0436 3.3037 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5839 3.7579 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5656 -2.6712 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4390 -3.1365 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5387 -0.9001 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9309 -1.0300 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5229 -2.2236 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2994 -1.5750 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8320 -0.2593 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0835 -2.1657 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4542 -0.5528 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2729 -1.8487 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7859 -3.2044 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4821 0.3501 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0040 -1.4142 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1686 1.0001 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1226 1.6946 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9237 0.0249 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0451 3.2676 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0043 3.9649 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1964 -1.8826 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9772 -3.5834 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5844 -2.8741 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0815 -4.1724 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4802 -2.8055 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4691 -3.1188 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 24 3 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 +M END +> +2771 + +> +0.8 + +> +1 +10 +11 +15 +6 +14 +12 +9 +7 +13 +5 +3 +2 +8 +4 + +> +29 +1 -0.19 +10 -0.14 +11 0.42 +12 0.27 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.07 +19 -0.15 +2 -0.56 +20 -0.15 +21 0.19 +22 0.27 +23 0.27 +24 0.48 +3 -0.81 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.56 +5 0.57 +7 -0.14 +8 -0.14 + +> +5.6 + +> +6 +1 2 acceptor +1 3 cation +1 4 acceptor +5 2 5 7 8 11 rings +6 10 15 16 19 20 21 rings +6 7 8 13 14 17 18 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000AD300000001 + +> +68.2023 + +> +30.527 + +> +10169797 241 16958442622192899283 +10764073 3 15119898312508227587 +10940486 97 17628637750017724247 +11101153 10 18263937682351049420 +11640471 11 17826233991264653040 +12553582 1 18337657733063530443 +12788726 201 18334007281165120362 +13134695 92 18193843875787345439 +13540713 5 17823970131420334002 +13583140 156 17630582567692695978 +13590594 115 18337964497334596921 +14068700 675 18334009532160038870 +14251757 5 18337101277474564421 +14347332 77 18411417276912545214 +14713325 29 18199754648165832838 +14955137 171 18193566781561907595 +15219462 58 17836882851705748722 +15842332 3 17679006107229472330 +16087824 20 18338235948264300989 +1813 80 18200883996931661119 +18222031 100 18270955873049238959 +200 152 18113338634944791782 +20600515 1 17845107335619566359 +20775438 99 17112394071477149391 +21033648 29 9582969982279872806 +21120745 212 18409174306992282429 +21285901 2 17917164848026774983 +21304303 172 18273219699277086217 +21426921 1 18339080393755957836 +22182313 1 17702075076909002744 +22849341 161 18269008646931153675 +23402539 116 18334020492589809530 +23557571 272 18341894078329165366 +23558518 356 18116441331998719418 +23598288 3 18194389014058248618 +266924 1 17968650510989814850 +283562 15 18334574629302046738 +4409770 3 18338513020287032117 +5486654 2 18195237820493475557 +59755656 520 18048879589408839148 +6442390 28 17624998040333777977 +70251023 43 18410859897288652586 +7164475 11 18335985285651149990 +77188 2 18268147737552692013 + +> +470.8 +9.84 +4.61 +1.52 +6.52 +6.68 +0.37 +-12.23 +-2.7 +-7.72 +-0.15 +0.07 +-0.15 +-0.34 + +> +1015.556 + +> +263.2 + +> +2 +5 +10 + +$$$$ +2763 + -OEChem-09031415243D + + 32 33 0 1 0 0 0 0 0999 V2000 + 3.4158 2.0529 0.4780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8071 0.7018 -0.5690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1854 -0.5979 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1525 1.0239 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7970 -0.6768 -0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4371 -0.7173 -0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2234 0.5153 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0615 -0.5651 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9520 -0.6858 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1713 -1.5106 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3422 0.1685 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2190 -1.4811 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0481 0.1980 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8222 -0.6269 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8716 0.3336 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3924 1.7362 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5714 -0.0255 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3507 0.1570 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9221 -1.4408 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4339 -0.3647 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9113 -1.1975 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6320 -2.1897 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9356 0.7987 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8122 -2.1479 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5072 0.8471 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0110 2.4967 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3639 1.9349 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4621 1.9171 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7615 -1.0865 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2164 0.5450 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5428 0.2027 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0991 0.8916 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 25 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 +M END +> +2763 + +> +0.6 + +> +1 +39 +55 +56 +59 +62 +35 +49 +2 +68 +20 +7 +40 +41 +42 +10 +46 +58 +67 +66 +45 +29 +51 +34 +4 +44 +38 +53 +15 +60 +32 +63 +6 +12 +61 +31 +22 +30 +21 +54 +48 +25 +50 +18 +24 +43 +65 +47 +3 +11 +36 +57 +14 +19 +17 +64 +33 +26 +27 +37 +16 +28 +23 +9 +13 +5 +8 +52 + +> +24 +1 -0.23 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.08 +15 0.34 +18 0.66 +19 0.1 +2 -0.23 +20 0.1 +21 0.1 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +3 -0.36 +32 0.5 +4 -0.65 +5 -0.57 +6 -0.07 +7 0.45 +8 -0.2 +9 -0.03 + +> +4.6 + +> +6 +1 3 acceptor +1 4 acceptor +1 5 acceptor +3 15 16 17 hydrophobe +3 4 5 18 anion +6 9 10 11 12 13 14 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000ACB00000001 + +> +60.6104 + +> +30.517 + +> +10354089 29 18412262848582523240 +10366900 7 18259987076177659536 +10465860 250 14634587168515298527 +10498660 4 16056324903842921497 +106641 1 16950853608184880760 +11089746 13 18410853291744722756 +11132069 177 17240205430109278075 +11796584 16 13190339058770806777 +12011746 2 18333453149243358828 +12236239 1 18272368667827585310 +12251169 10 17530969098436742814 +124424 183 15213020449216557823 +12596602 18 15719113578112971256 +12633257 1 18115290294254448368 +12670543 26 13686308945660568520 +12815109 37 15140678085566273236 +13288520 33 10953734500076247038 +13533116 47 17894904079828728219 +13675066 3 17530683199406418431 +14251764 18 13406796614860141669 +14252887 29 14996280293686309762 +14341114 328 18343303643450919377 +14787075 74 18412259570958058489 +14911166 2 13254794646662647694 +15183329 4 17703806799554717308 +15209294 21 18408321064441056900 +15375358 24 16950563259742446011 +17349148 13 17385445418954622255 +17834072 33 18201152238829068815 +1813 80 10953737768594267738 +18186145 218 17918000438583354366 +192875 21 17749394762875591773 +19784866 140 12535358874039757542 +19862831 5 13470688144296169998 +200 152 18186796989943405727 +20279233 1 16226051063440806755 +20374829 77 10231757777662027908 +204376 136 18334296474145125586 +20645477 70 16630256814274070374 +21033648 29 17968359213359796124 +21250096 35 12107783008301573260 +212847 35 18408321082275021432 +21503847 285 18342176696205188984 +21637258 2 11025803140775432769 +21652331 79 18411697694894524384 +22485316 2 13551193298802040502 +22854114 59 17967813838274828038 +23402539 116 17561075908717065149 +23557571 272 17203613726218122967 +23559900 14 17775290426331107222 +26918003 58 13190341270742033612 +3060560 45 14117794709191498844 +351380 180 18412260631788717272 +3545911 37 17632298977545292662 +4047638 21 18272652342302318010 +4325135 7 17846497062998860909 +474 4 18341048614032759016 +4990 188 11815897864015150660 +5104073 3 18260547848397955083 +542803 24 17917711292520531967 +7495541 125 16988552558913356555 +83771 10 8070029956371397330 + +> +356.56 +11.03 +1.54 +1.18 +0.05 +0.37 +0.14 +3.22 +0.78 +0.55 +0.25 +-0.15 +-0.02 +-0.31 + +> +731.686 + +> +207.1 + +> +2 +5 +10 + +$$$$ +2762 + -OEChem-09031415243D + + 29 31 0 0 0 0 0 0 0999 V2000 + -4.0338 0.7196 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7546 -1.6565 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3914 -2.4482 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1343 -0.6797 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3305 -1.0159 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8121 1.4692 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0786 0.9738 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3380 0.6741 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2158 -0.7216 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7232 0.3513 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6411 1.2062 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5655 -1.0028 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3176 -1.5788 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7104 2.9100 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1412 -1.2632 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2754 -0.2962 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6818 -0.5586 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6912 3.6289 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7064 -0.7117 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8378 2.2665 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2044 -2.6495 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1374 3.2073 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5903 3.2623 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3050 -0.5250 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3270 -0.7372 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5850 3.3949 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1823 3.3446 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6595 4.7124 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0751 -0.9452 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 19 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 16 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 13 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 26 1 0 0 0 0 + 18 27 1 0 0 0 0 + 18 28 1 0 0 0 0 +M END +> +2762 + +> +0.6 + +> +1 +2 + +> +21 +1 -0.36 +10 0.08 +11 -0.15 +12 0.08 +13 -0.15 +14 0.37 +15 0.48 +16 0.45 +17 0.56 +19 0.72 +2 -0.36 +20 0.15 +21 0.15 +29 0.5 +3 -0.57 +4 -0.65 +5 -0.57 +6 -0.43 +7 -0.49 +8 0.1 +9 0.09 + +> +2.6 + +> +11 +1 1 acceptor +1 16 anion +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 7 acceptor +3 4 5 19 anion +5 1 2 10 12 17 rings +6 6 7 8 9 15 16 rings +6 8 9 10 11 12 13 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000ACA00000001 + +> +53.5944 + +> +56.381 + +> +10967382 1 18267583700571312681 +11132069 177 18342736286808259218 +11471102 20 18411694430871834103 +11680986 33 18193840572424796872 +12032990 46 18342461421881156030 +12236239 1 17967253070924688610 +12553582 1 18410013208499012963 +13132413 78 18340770355791575685 +13140716 1 18268429221066349555 +138480 1 18410574032460044537 +13862211 1 18412257324653654995 +15196674 1 18412543240736780419 +15375462 189 18187363186174697851 +15442244 35 18412262869693551265 +15536298 74 18200874083835658601 +15848700 24 18343863316502295998 +1601671 61 18340489958941138529 +16945 1 18411702105920447683 +17804303 29 18411139155951104609 +18785283 64 18117851112232412601 +193761 8 17762900261614870834 +200 152 17989198262010365559 +20645477 70 18192140710927690735 +20671657 1 18267590302152629829 +20905425 154 18053383202195502318 +21029758 11 18341891896232662329 +21029758 27 18335147487597053693 +21267235 1 18341058466709127211 +21421861 104 17682116573699831746 +21501502 16 18125158483859097703 +221490 88 18192437587293387979 +2255824 54 18264490757177234836 +2297311 6 18270970038362622958 +2334 1 17835520797047778115 +23366157 5 17970624323224208356 +23402539 116 18342447115218609606 +23419403 2 14752435023861783135 +23463225 33 18409728460989305298 +23557571 272 18127984009466976836 +23558518 356 17615678970381193986 +23559900 14 18339916138657463385 +2748010 2 18340195384435565848 +3071541 12 18194404617584673116 +3071541 158 18408322206934350613 +335352 9 18411981334808630389 +34934 24 18339071571766732595 +5104073 3 18341613767399336571 +7164475 11 18117558423480967190 +7364860 26 18197498630457256208 +7495541 125 18041287668083340115 +81228 2 18194980538655612408 +8809292 202 18261677068620816387 +90316 7 18190729856783277784 +9709674 26 18120653784704541659 +9981440 41 17328858210854174337 + +> +351.7 +7.26 +2.93 +0.76 +1.61 +2.89 +0.06 +-3.47 +0.03 +-1.1 +0.43 +-0.47 +0.11 +-0.19 + +> +777.753 + +> +187.5 + +> +2 +5 +10 + +$$$$ +2756 + -OEChem-09031415243D + + 33 33 0 0 0 0 0 0 0999 V2000 + 0.7415 -0.8471 -0.0546 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9739 0.8242 -0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3670 -0.4189 0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1568 -1.2409 -0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0366 1.1733 -0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4667 -1.1848 -0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3994 2.9999 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4378 -0.4380 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2755 -1.0055 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3830 -1.6218 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8098 -1.7246 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9086 0.8388 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4929 2.0502 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0839 -0.4451 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6508 -0.2054 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8027 -0.9036 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1549 2.1494 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4617 -2.0651 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1646 -0.4929 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3655 -1.0300 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0131 -2.6263 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4249 -2.2308 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8347 -2.3386 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5737 1.6063 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7521 0.3703 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6215 1.9143 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0772 2.9260 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4380 2.2707 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8552 -0.7215 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9667 1.3761 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3840 -0.3106 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3338 -1.8500 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7712 -0.3994 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 15 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 15 2 0 0 0 0 + 6 16 1 0 0 0 0 + 7 17 3 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 +M END +> +2756 + +> +1 + +> +4 +666 +6 +171 +536 +314 +97 +426 +38 +416 +425 +56 +149 +660 +152 +173 +107 +43 +675 +492 +480 +539 +260 +127 +180 +399 +20 +193 +261 +67 +650 +137 +87 +623 +468 +651 +143 +238 +234 +587 +671 +1 +8 +192 +303 +636 +221 +491 +154 +219 +29 +207 +585 +557 +2 +28 +310 +14 +229 +70 +211 +432 +629 +151 +371 +210 +308 +165 +27 +206 +540 +95 +3 +474 +203 +430 +226 +543 +135 +348 +402 +32 +322 +354 +23 +423 +178 +138 +202 +19 +681 +489 +86 +243 +33 +51 +46 +427 +5 +431 +415 +110 +360 +186 +158 +37 +401 +125 +615 +213 +547 +544 +204 +25 +100 +346 +477 +280 +39 +442 +52 +58 +111 +483 +74 +57 +227 +519 +91 +106 +388 +7 +493 +498 +508 +646 +45 +198 +11 +674 +145 +104 +599 +269 +181 +649 +26 +312 +79 +9 +129 +655 +69 +41 +16 +112 +613 +664 +118 +304 + +> +21 +1 -0.46 +10 0.23 +11 0.37 +12 -0.33 +13 0.18 +14 0.04 +15 0.55 +16 0.25 +17 0.62 +2 0.03 +24 0.27 +25 0.4 +29 0.15 +3 -0.82 +30 0.4 +4 -0.57 +5 -0.51 +6 -0.7 +7 -0.56 +8 0.05 +9 0.41 + +> +7 + +> +7 +1 2 donor +1 3 donor +1 5 donor +1 7 acceptor +3 2 4 14 cation +4 3 5 6 15 cation +5 2 4 8 12 14 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00000AC400000004 + +> +32.408 + +> +35.551 + +> +10498660 4 18334848382006556777 +10670039 82 18187369796625089052 +12596602 18 15430042092582005632 +12670546 177 17988643025238128119 +12916748 109 18334580152418823819 +13081056 2 18341894112319508642 +14123260 362 17968107399268404090 +14251757 17 18272086110841188336 +14251764 38 18410580608128925420 +14528608 73 18408880754635899303 +17834072 32 18264772047813632961 +1813 80 13686298001936335883 +20300324 65 18412262822717611439 +20645477 70 17418104204603520054 +21652331 79 18411133666909216313 +221357 26 18272088305210545969 +235170 7 17703796889962631959 +23557571 272 18130793339328175407 +26918003 58 11025793210826959558 +351380 180 18412824698385928828 +351380 3 13398633848513790958 +4028521 119 18408039606644157115 +5281201 14 18130794438586641030 + +> +323.82 +13.25 +2.43 +1.01 +1.78 +1.9 +-0.01 +0.85 +4.69 +1.5 +-0.46 +-0.58 +-0.22 +0.39 + +> +630.125 + +> +196.4 + +> +2 +5 +10 + +$$$$ +2749 + -OEChem-09031415243D + + 32 33 0 0 0 0 0 0 0999 V2000 + -0.6120 2.3795 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3029 1.8780 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1282 1.0753 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2497 0.3660 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9277 -0.1784 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9293 -0.1847 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4305 0.0949 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4321 0.0881 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0989 -0.4474 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2150 0.0456 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6799 -1.2161 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1089 -1.4773 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4982 0.9502 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9879 -0.4606 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5353 -2.9131 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4252 1.4479 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4821 0.2801 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7761 -1.2612 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7777 -1.2680 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4849 0.2694 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6050 1.1757 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8888 -0.3596 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8917 -0.3713 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6070 1.1684 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0483 -1.5432 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1607 -0.1766 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0121 -2.0714 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0604 -0.6193 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1586 -3.4374 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1516 -3.4186 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6260 -3.0149 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7458 2.6588 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +2749 + +> +0.6 + +> +1 +4 +5 +2 +3 +6 + +> +13 +1 -0.44 +10 -0.03 +11 -0.15 +12 -0.14 +13 0.62 +14 -0.14 +15 0.14 +2 -0.57 +27 0.15 +28 0.15 +3 -0.13 +32 0.4 +4 0.14 + +> +2.2 + +> +3 +1 2 acceptor +6 3 10 11 12 13 14 rings +6 4 5 6 7 8 9 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000ABD00000001 + +> +27.9484 + +> +15.223 + +> +10608611 8 18130782373949926568 +11132069 177 18411133619469501160 +12236239 1 17676487250517434406 +124424 183 17775280522246967194 +12500047 106 18340482270807201950 +12553582 1 18121224448155950067 +12932764 1 17603580833439690084 +13296908 3 17703793643299859854 +13538477 17 18187363216455499332 +15219456 202 17703787037729641088 +15279307 12 18114741534087249274 +15653759 3 18202563990658790922 +15669948 3 18334859428329879358 +15775835 57 18187647951180694440 +16752209 62 18335689568705479291 +16945 1 18410856572952043819 +18175812 5 17918273168858820892 +18522853 266 18409730634338118382 +19049666 15 17702675332531618502 +19422 9 17967816063384671314 +20279233 1 17847059973981247142 +20510252 161 18272652312137431081 +20524608 308 18343017787776436551 +20645476 183 17968100798241403663 +20645477 70 17402324271299079231 +20715346 28 17703790357570666114 +20871998 184 18201155554723377255 +20871998 22 17979919642070688883 +21452121 199 17763172940551462679 +21639500 275 15338540735298106994 +22112679 90 18040718073625490844 +232386 152 18334573594045785270 +23402539 116 18270388408752445253 +23419403 2 17543023173045065469 +23526113 38 17345200999971083894 +23557571 272 18272373109277404480 +23559900 14 18271529698392064790 +23598291 2 17821737156068063710 +23598294 1 18335137604924804811 +2748010 2 18196924681324393041 +474 4 17024605610171953868 +53748568 43 17894352168004469618 +5902787 121 18265613371444593642 +6049 1 17845941835048517138 +6333449 129 18343582923788739487 +7364860 26 17838620311425736496 +74978 22 18408038537118341436 +7615 1 17822286929072233636 +77492 1 17676205784135952582 +81228 2 18340206388278837467 +88987 49 18410011031092986244 + +> +291.97 +6.58 +2.07 +1.05 +3.25 +0.25 +0 +0.8 +-0.03 +-2.91 +0.02 +1.19 +0.06 +-0.02 + +> +606.464 + +> +166.5 + +> +2 +5 +10 + +$$$$ +2733 + -OEChem-09031415243D + + 15 16 0 0 0 0 0 0 0999 V2000 + 3.7901 0.8156 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7579 -1.0498 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5653 0.3933 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3857 1.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1613 0.6046 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4040 -0.7522 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1072 1.1386 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6280 -1.6655 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1692 0.2311 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3522 0.2252 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9319 -1.1590 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5438 2.2180 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2682 2.2107 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4439 -2.7334 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7662 -1.8571 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 15 1 0 0 0 0 +M END +> +2733 + +> +0.4 + +> +1 + +> +15 +1 -0.18 +10 0.78 +11 -0.15 +12 0.37 +13 0.15 +14 0.15 +15 0.15 +2 -0.23 +3 -0.57 +4 -0.55 +5 0.12 +6 0.08 +7 -0.15 +8 -0.15 +9 0.18 + +> +0 + +> +4 +1 3 acceptor +1 4 donor +5 2 4 5 6 10 rings +6 5 6 7 8 9 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000AAD00000001 + +> +30.2828 + +> +20.413 + +> +10219947 1 18260550017435579500 +11471102 20 18410569544566847317 +12897270 3 18411419505329911700 +13380535 76 18409729577570376714 +14325111 11 18410856551092163424 +15775835 57 18341614827881620372 +16945 1 18410575088989720708 +193761 8 17834114139450234404 +20645477 70 18267860593414219159 +20871998 184 18056766652581892534 +21040471 1 18338517555355719458 +23235685 24 18409724084359699264 +23402655 69 18341317904662108949 +23463225 33 18334289838984649010 +23552423 10 18263365776462088718 +2748010 2 18193274079181320068 +369184 2 16298380279678902120 +5084963 1 18271525295164265448 +528886 8 18411132558675668274 +53812653 166 18343297102437208736 +7364860 26 18270680845039816750 + +> +211.52 +4.85 +1.49 +0.6 +0.19 +0.37 +0 +-1.4 +0 +0.31 +0 +0.08 +0 +0 + +> +457.717 + +> +118.7 + +> +2 +5 +10 + +$$$$ +2732 + -OEChem-09031415243D + + 33 35 0 1 0 0 0 0 0999 V2000 + -4.7187 -1.0015 0.6077 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1006 1.6618 -0.2592 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7196 -2.5910 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0446 0.8709 -2.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3002 2.4665 -1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5087 1.4301 -0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6044 -0.7674 -1.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9475 2.2905 1.3209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2245 -1.2617 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0393 -0.3736 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2700 -1.1824 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8035 0.5160 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5328 0.2649 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9419 0.0345 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1225 -0.3512 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9781 -2.3264 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3146 0.1068 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6525 1.4472 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9749 0.5829 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3510 -2.2540 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0192 -1.0374 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 1.4746 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2406 -1.1521 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3865 0.9244 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5447 -1.0369 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4897 -3.2892 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2374 2.1309 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9541 -2.8837 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8851 -3.1550 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0553 0.6208 3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3873 2.1906 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2892 3.0659 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7982 2.3564 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 21 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 6 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 13 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 14 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 18 2 0 0 0 0 + 14 17 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 26 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 18 27 1 0 0 0 0 + 19 22 2 0 0 0 0 + 19 30 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 29 1 0 0 0 0 + 22 31 1 0 0 0 0 +M END +> +2732 + +> +0.6 + +> +5 +22 +17 +12 +15 +3 +10 +19 +13 +4 +7 +21 +18 +16 +9 +2 +6 +11 +14 +1 +20 +8 + +> +33 +1 -0.18 +10 -0.14 +11 -0.14 +12 0.09 +13 0.54 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.01 +18 -0.15 +19 -0.15 +2 1.45 +20 -0.15 +21 0.18 +22 -0.15 +23 0.37 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.4 +29 0.15 +3 -0.68 +30 0.15 +31 0.15 +32 0.42 +33 0.42 +4 -0.57 +5 -0.65 +6 -0.65 +7 -0.73 +8 -0.98 +9 0.87 + +> +2.4 + +> +10 +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 donor +1 8 donor +5 7 9 10 12 13 rings +6 10 12 15 18 19 22 rings +6 11 14 16 17 20 21 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000AAC00000005 + +> +50.0949 + +> +50.896 + +> +10165383 225 17982491210446331747 +10498660 4 18413111654078850585 +10646746 165 18411981351460894096 +10764073 3 17550642445787896178 +11471102 22 14852150884715462178 +11595378 159 17894629266578219769 +11640471 11 17531251711505830030 +11715629 250 18272089413501947463 +11725454 13 17416378031129021314 +11759241 127 17630879594112378551 +12173636 292 18336827486157267117 +12236239 1 17458623475344214958 +12553582 1 18046639064417484195 +12788726 201 17606414399770309483 +12892183 10 17969761108144044264 +13134695 92 17557135104556662414 +13140716 1 17977387466781235075 +13224815 77 18411702063118409281 +13533116 47 14923944535959873593 +13764800 53 18412544327463707331 +13965767 371 17751913627644702757 +14081887 123 18341327877233012123 +14429115 67 12902419892097897705 +14739800 52 17901380423098833584 +14787075 74 16016666927856819810 +16945 1 18337955713488426119 +17349148 13 18114729517137987631 +18186145 218 17846508010527892611 +18981168 100 18271534117006057545 +19862831 5 12823300134220090555 +20510252 161 18411421722155639315 +20715895 44 17388232573973987117 +21427221 339 17531235137459266696 +21486144 27 17274550926476507191 +21639500 275 15985106370479240626 +22149856 69 18263938653440724673 +22749437 52 18263636278108620541 +23419403 2 17261556628051504170 +23557571 272 18342178929044649631 +23559900 14 18263927640036892679 +238 59 16773786013595790560 +25 1 16271371953896451930 +341906 21 18334290976882138917 +350125 39 18337962177292932723 +3524813 1 18060136599785932152 +3797600 57 17098368528957596000 +469060 322 18262534701039049019 +495365 180 17916573246488601783 +5281201 14 16917078719581775485 +57527585 21 17560508603704774809 +6049 1 17988658401173282551 +633830 44 16917079828237258347 +7097593 13 17532632595073501490 +7615 1 17530959228390932647 +7808743 9 18195527223641840552 +81228 2 18336558200197833787 +90316 7 17531231855840716781 + +> +425.03 +8.06 +2.51 +1.87 +3.55 +0.03 +0.15 +3.28 +-1.49 +1.89 +-0.03 +-2.49 +0.57 +0.86 + +> +920.337 + +> +236.2 + +> +2 +5 +10 + +$$$$ +2727 + -OEChem-09031415243D + + 30 30 0 0 0 0 0 0 0999 V2000 + 4.2498 -2.8279 -0.1742 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3928 2.0876 0.1512 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2245 2.6187 -1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8819 2.9342 1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8268 0.6013 -1.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0584 1.3325 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0756 0.1610 0.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1500 -0.5466 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4824 0.6989 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8887 -2.0454 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9921 0.6815 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5900 0.0020 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2081 0.3339 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7448 -2.6996 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4498 -1.0939 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0680 -0.7621 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1889 -1.4760 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2872 -0.1360 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0636 -0.3500 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7180 -2.5201 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9782 -2.2330 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2938 1.3884 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1174 0.2749 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0207 0.2812 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1223 0.8712 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6344 -2.5257 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6173 -3.7810 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8730 -2.3156 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5332 -1.6417 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6364 -1.0495 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 +M END +> +2727 + +> +0.8 + +> +1 +35 +18 +29 +14 +9 +16 +27 +21 +12 +23 +25 +5 +15 +32 +13 +19 +33 +10 +8 +22 +17 +2 +31 +24 +34 +20 +28 +3 +11 +30 +6 +7 +4 +26 + +> +21 +1 -0.18 +11 0.87 +12 -0.15 +13 -0.15 +15 -0.15 +16 -0.15 +17 0.18 +2 1.45 +22 0.42 +23 0.37 +24 0.15 +25 0.15 +29 0.15 +3 -0.65 +30 0.15 +4 -0.65 +5 -0.57 +6 -0.79 +7 -0.73 +8 0.3 +9 -0.01 + +> +6 + +> +7 +1 14 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +1 7 donor +6 9 12 13 15 16 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000AA700000001 + +> +7.2268 + +> +35.583 + +> +10498660 4 9007062361692134427 +10618630 7 18340769230525610948 +10764073 3 12013094089320376644 +117890 22 18266741462265142931 +12006461 19 18410856568498944443 +12138202 97 11387525905215365672 +12363563 72 18411984637190302139 +12506688 2 18411702110078173961 +13965767 371 12535079576316534547 +14251705 54 18411702110047045123 +14251731 5 18408327687397204595 +14251764 38 10302163854055028347 +15352361 1 18411136922363051483 +15422964 175 18272654497901147319 +17134986 127 8214147356255106128 +1798214 55 9439405735254084163 +18186145 218 11603109297303670976 +18915474 69 18114190730491264414 +20291156 8 18409449159039524355 +20645477 70 18194953261682221359 +20871998 22 18412822477898782584 +21864079 5 9511463303622454635 +568465 68 16987706892985361930 +5902787 121 18409446998807793275 +81228 2 17769937874609412896 + +> +328 +7.89 +3.3 +1.27 +4.36 +0.05 +0.05 +-8.66 +-0.51 +-0.2 +-0.45 +-0.31 +0.16 +0.89 + +> +643.296 + +> +197.4 + +> +2 +5 +10 + +$$$$ +2725 + -OEChem-09031415243D + + 38 39 0 1 0 0 0 0 0999 V2000 + 5.7083 0.2573 -0.1519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8264 1.9860 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6102 -1.6817 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2901 0.4470 -0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8534 1.3785 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3831 1.4734 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2348 0.3991 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8856 -0.9551 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8728 0.1734 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9221 0.5834 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6388 -1.3543 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3060 3.3354 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2878 1.9849 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2668 0.1298 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3161 0.5399 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1678 -2.6392 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9885 0.3130 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1411 -2.9249 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9190 -3.4459 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5656 0.9200 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6180 0.9713 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3791 2.3662 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7205 2.1211 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8189 0.4851 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3193 0.0291 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4430 0.7416 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8273 -0.7187 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2257 3.3401 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5399 4.0165 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7392 3.7614 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6794 0.9699 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6202 2.3212 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7441 2.6325 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7773 -0.0483 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8659 0.6795 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7730 -3.0113 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9176 -3.5136 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3212 -4.4507 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 26 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 +M END +> +2725 + +> +0.6 + +> +3 +56 +45 +53 +33 +51 +24 +55 +18 +49 +52 +17 +44 +39 +32 +43 +35 +38 +50 +19 +47 +40 +14 +54 +48 +23 +29 +25 +31 +4 +41 +20 +46 +34 +9 +11 +42 +30 +27 +21 +26 +15 +1 +16 +28 +22 +7 +2 +36 +6 +13 +10 +5 +12 +8 +37 + +> +26 +1 -0.18 +10 -0.15 +11 -0.15 +12 0.27 +13 0.27 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.18 +18 0.16 +19 -0.15 +2 -0.81 +25 0.15 +26 0.15 +27 0.15 +3 -0.62 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 0.29 +6 0.27 +7 -0.14 +8 0.17 +9 -0.15 + +> +5 + +> +4 +1 2 cation +1 3 acceptor +6 3 8 11 16 18 19 rings +6 7 9 10 14 15 17 rings + +> +19 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000AA500000003 + +> +52.7374 + +> +20.297 + +> +11578080 2 16198443572181928243 +11582403 64 16118731010329237192 +12138202 97 18272934894972902740 +121448 382 18271241621544477485 +12346177 29 18341614832493092366 +12363563 72 17980481488017379886 +12500047 106 18411418380576078656 +12532896 13 18339643339192904679 +12714826 92 18058188274214429014 +12730499 353 17979364054129589105 +12788726 201 18117293651125811351 +13052359 8 18408885144377175923 +13149001 5 18130215043008966433 +13681431 1 17403455668430672739 +13899415 180 17695605730526880439 +14178000 22 18336824174036192868 +14178342 30 18334568075614216370 +15885798 251 18051419757896324347 +15906896 17 18187656811888136891 +16752209 62 18336256933631976091 +16945 1 18337953492953111911 +17357779 13 17844232141875502687 +17539 30 18269829977405241231 +1813 80 17766296635695362055 +20197701 30 18264487278496207965 +20361792 2 17838907279655166726 +20567600 347 18265337192827099625 +20645476 183 18334016060030293465 +20681677 76 17774151435685628296 +20711985 344 18337386161980113515 +21033648 29 18340195277056908216 +21524375 3 18266743480667338601 +22224240 67 18270692982976085593 +23227448 37 18338237175554186084 +23402539 116 18342168968989246645 +23419403 2 13899335054281639631 +23557571 272 18272091651538838604 +23558518 356 18043535125727339008 +23559900 14 18130794413544766174 +23598288 3 17897187877169555307 +298252 57 18188776037162795449 +3071541 236 18411980252044231489 +3759504 43 18261395516223495625 +53917941 68 18335968818440562548 +559249 180 18338232666397336986 +59755656 520 18337947887814997893 +633830 44 17628647353348332457 +7364860 26 17547286701554809737 +7615 1 17968951927879391684 +81228 2 18268997655708578723 +81539 233 18045217138110385365 + +> +382.92 +7.68 +3.6 +1.29 +9.83 +1.51 +0 +-3.22 +1.08 +-6.12 +0.01 +0.19 +0.18 +0.16 + +> +794.056 + +> +220.1 + +> +2 +5 +10 + +$$$$ +2724 + -OEChem-09031415243D + + 28 28 0 1 0 0 0 0 0999 V2000 + 6.1782 1.0943 0.4923 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7558 -0.9804 -0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8914 -1.7535 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9424 -0.2251 0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0897 1.7231 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1521 -0.1214 0.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5899 -0.6213 -0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2827 -0.0172 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7387 0.3755 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0204 -0.4965 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3814 0.7358 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9319 -1.2420 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6695 1.2286 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2201 -0.7493 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5890 0.4862 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0596 0.5632 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4924 -0.9940 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0832 0.8856 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3643 0.2424 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8833 0.6713 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5191 1.2649 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1422 -2.3699 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7062 1.3316 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6486 -2.2045 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9454 2.1900 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9259 -1.3388 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0768 -1.0816 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0683 0.3119 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 16 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 16 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 26 1 0 0 0 0 +M END +> +2724 + +> +0.8 + +> +1 +52 +66 +73 +22 +29 +58 +80 +76 +28 +78 +94 +67 +30 +97 +55 +15 +50 +53 +103 +79 +45 +90 +34 +43 +4 +68 +25 +88 +71 +48 +63 +42 +10 +83 +35 +100 +72 +77 +56 +86 +11 +21 +14 +38 +85 +2 +19 +81 +60 +18 +39 +92 +84 +13 +33 +101 +98 +9 +70 +102 +65 +5 +6 +91 +8 +96 +37 +99 +46 +17 +74 +20 +49 +44 +16 +32 +51 +62 +7 +75 +89 +47 +24 +59 +3 +23 +27 +61 +31 +12 +57 +41 +95 +93 +40 +82 +54 +69 +87 +26 +64 +36 + +> +23 +1 -0.18 +10 0.08 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 0.18 +16 0.78 +2 -0.36 +22 0.4 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.37 +28 0.37 +3 -0.68 +4 -0.43 +5 -0.57 +6 -0.8 +7 0.28 +8 0.28 +9 0.28 + +> +6 + +> +6 +1 2 acceptor +1 3 acceptor +1 3 donor +1 5 acceptor +1 6 donor +6 10 11 12 13 14 15 rings + +> +16 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000AA400000001 + +> +40.3653 + +> +30.451 + +> +100836 57 18272934938064915932 +10354089 29 18260550035053168592 +10688039 33 17385722473978099573 +11089746 13 18059567018745987660 +11724838 91 18337109068102120863 +117890 112 18413108333984656865 +12107183 9 17539963975530623473 +12236239 1 18413105078626117770 +12251169 10 18260266360768379014 +12596602 18 18113617863584749809 +12714333 28 15769775766974893400 +13167372 99 18340488854871105001 +13288520 33 10809338936651313863 +13533116 47 17060061385296574406 +13668630 136 8358260353871585744 +13964095 4 10375880662725564275 +14251752 14 11167953428700407659 +14252887 29 16153705393193140730 +14341114 176 18259988149956133754 +15048467 5 18343580763678905936 +15183329 4 11023837145661118371 +15188451 53 16081661088221701779 +15242439 84 13542463180793552510 +15501527 16 18344145903791153029 +17834076 25 17489588965255731872 +18222031 100 13551479176495055319 +19050596 39 18187925122900776822 +19784866 240 10665221528024624912 +20281389 69 18341892995934246256 +20645477 56 18131912671855534559 +20767249 213 18202563994626652121 +212847 35 18202842141399211066 +221357 26 12319742448957273170 +22224240 67 17095520743019473472 +23402539 116 18060129951339990709 +23402655 69 18341889727759331734 +23559900 14 17417820534613476782 +26918003 58 17312823792199017360 +2767999 5 18060415807368128265 +2871803 45 11527952253059366006 +29717793 49 8502379948994895706 +300161 21 18272644662684385078 +33382 64 14274002296523039256 +351380 3 11169916095457816641 +3545911 37 18341897394085972910 +42 15 17530685389950372695 +42788 4 18408886226487174057 +465052 167 11602833375730321409 +5104073 3 18115860966485046234 +5374978 207 18333449828822084808 +542803 24 17775281668523063868 +59682541 35 18340493365557093267 +8272917 22 18410012100988787974 + +> +302.68 +14.71 +1.39 +0.83 +10.16 +0 +-0.01 +-5.28 +4.21 +-0.2 +-0.09 +-0.15 +0.06 +-0.4 + +> +608 + +> +177.9 + +> +2 +5 +10 + +$$$$ +2720 + -OEChem-09031415243D + + 23 24 0 0 0 0 0 0 0999 V2000 + -2.7253 2.3981 0.0362 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4192 -1.1742 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9783 -0.8233 0.0959 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3684 -1.9171 -1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4092 -1.8751 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7811 -2.1384 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9596 0.0883 0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3558 1.8403 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7005 -0.1643 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2891 -1.0027 -1.5733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9686 -0.1616 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0993 1.2288 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4286 -0.0061 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2772 -0.7889 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0699 1.9979 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3259 1.3848 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5141 1.1136 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3332 -1.8734 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0048 3.0838 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3834 2.8537 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3992 1.7694 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2286 -1.9478 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0322 -0.4252 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 13 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 17 2 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 17 21 1 0 0 0 0 +M END +> +2720 + +> +0.6 + +> +1 +2 + +> +23 +1 -0.18 +10 -0.98 +11 -0.01 +12 0.1 +13 -0.01 +14 -0.15 +15 -0.15 +16 0.18 +17 0.44 +18 0.15 +19 0.15 +2 1.5 +20 0.4 +21 0.06 +22 0.42 +23 0.42 +3 1.45 +4 -0.65 +5 -0.65 +6 -0.65 +7 -0.65 +8 -0.55 +9 -0.64 + +> +1.2 + +> +9 +1 10 donor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 donor +1 9 donor +6 11 12 13 14 15 16 rings +6 2 8 9 11 12 17 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000AA000000001 + +> +21.4336 + +> +45.754 + +> +10608611 8 18411136917994101256 +10616163 171 18412267267486737831 +10967382 1 18410014333764613729 +11132069 177 18341045306623059112 +11471102 20 18337668719230489004 +11578080 2 17096913686649323796 +12553582 1 18340485668231685155 +12932764 1 17750803138164498340 +13140716 1 18266457603080293456 +13221675 6 18341333383001303414 +13296908 3 18340208479511068678 +14144814 61 18411420613463122643 +14223421 5 18411983580607124936 +15219456 202 18342461387331546204 +15442244 35 18265331703347264096 +15536298 74 18342741801852176808 +16945 1 18266174109479489784 +17990270 104 18341615859032506654 +18186145 218 17967533462762493215 +19107657 46 18338238283396759207 +19591789 44 15740523620752961785 +200 152 18201711894800952445 +20442098 301 18273213079830480918 +20510252 161 18271248205703014481 +20645477 70 18412259571142850423 +21267235 1 18410023125562824554 +21501502 16 18410290272581480632 +221490 88 18409740568718533426 +23184049 29 18264486179137606288 +2334 1 18410292497305961689 +23388829 49 18341046427525224733 +23402539 116 18409441518556130660 +23463225 33 18409450280062866384 +23557571 272 18271816670425806260 +23558518 356 18260555566401963976 +23559900 14 18125440809445360254 +2748010 2 18410854321993808332 +2871803 45 18335980951860076798 +3312278 4 18334859475843389163 +335352 9 17977667511085423813 +34934 24 18411415141870018169 +5104073 3 18411417281127885312 +58051976 378 18336826493597971196 +69090 78 18267583512194443617 +7364860 26 18343586261189669352 +74978 22 18265052427314791480 +7832392 63 18266180530629813568 +8809292 202 18187651361421735379 +9709674 26 18412267220236874822 + +> +321 +6.47 +2.49 +0.9 +0.43 +0.4 +0.15 +-1.02 +0.05 +0.36 +-0.07 +0.18 +-0.44 +-0.11 + +> +659.415 + +> +184.7 + +> +2 +5 +10 + +$$$$ +2719 + -OEChem-09031415243D + + 48 49 0 1 0 0 0 0 0999 V2000 + 5.6865 1.6202 1.4891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4381 1.1166 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0243 -1.8990 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3431 0.6111 -2.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3561 -1.5882 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6376 -1.0080 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1696 -2.5616 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.7816 0.0041 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4510 -3.7668 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2352 1.7991 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5529 2.0603 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8066 -1.0680 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9736 -0.4264 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8274 2.9196 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8132 1.3723 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4406 -0.8402 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7133 0.4068 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3891 -0.6173 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2278 -0.0082 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8547 1.0249 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5346 0.0133 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2681 0.8352 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1680 -0.7804 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2508 -2.1112 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7438 -0.6068 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9717 -1.8198 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0261 -2.9675 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6593 -0.5438 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0056 0.3494 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2277 -1.9839 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6502 -4.5083 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3918 -4.2531 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4978 -3.5055 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3645 2.1950 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3726 1.1280 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7567 2.5538 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3335 2.8414 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8115 2.5869 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4764 3.7965 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8146 3.2570 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6178 0.7465 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2926 0.7651 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5486 2.1285 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4262 -1.2833 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8545 -1.2511 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9784 0.1916 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4370 1.6716 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8419 -0.1462 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 17 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 44 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 +M END +> +2719 + +> +0.8 + +> +2 +120 +121 +189 +185 +119 +279 +323 +41 +293 +125 +89 +308 +319 +292 +260 +159 +136 +104 +24 +33 +263 +287 +58 +139 +207 +283 +231 +85 +142 +138 +197 +324 +148 +137 +66 +291 +238 +211 +17 +101 +193 +169 +91 +165 +64 +164 +257 +56 +268 +270 +32 +6 +67 +224 +49 +190 +191 +255 +178 +133 +202 +97 +10 +205 +35 +29 +52 +251 +176 +130 +15 +183 +147 +212 +18 +40 +60 +182 +254 +84 +47 +37 +78 +160 +113 +141 +75 +140 +4 +156 +110 +135 +196 +108 +83 +188 +19 +13 +155 +296 +318 +235 +96 +88 +241 +266 +290 +1 +62 +61 +55 +310 +262 +282 +8 +74 +201 +77 +162 +168 +179 +295 +90 +322 +150 +210 +23 +246 +229 +184 +256 +217 +9 +274 +152 +27 +303 +271 +82 +236 +247 +240 +225 +34 +20 +284 +175 +127 +281 +320 +158 +14 +123 +93 +316 +272 +239 +126 +131 +118 +69 +81 +307 +109 +220 +163 +321 +44 +216 +223 +194 +213 +26 +203 +98 +234 +132 +145 +228 +171 +105 +73 +289 +232 +301 +3 +161 +300 +57 +253 +209 +124 +252 +258 +11 +134 +31 +195 +312 +153 +244 +298 +43 +38 +100 +242 +177 +313 +286 +39 +87 +94 +54 +122 +86 +180 +71 +103 +200 +299 +114 +305 +297 +70 +53 +215 +50 +277 +186 +259 +48 +111 +302 +128 +173 +280 +28 +306 +314 +264 +157 +230 +92 +181 +199 +95 +218 +12 +167 +227 +72 +63 +79 +143 +7 +76 +198 +304 +170 +214 +149 +237 +245 +68 +102 +276 +5 +204 +59 +144 +187 +317 +309 +315 +269 +51 +267 +222 +112 +233 +219 +65 +249 +146 +46 +16 +106 +261 +115 +250 +22 +248 +151 +172 +273 +174 +80 +99 +208 +243 +206 +21 +45 +192 +25 +221 +275 +30 +166 +117 +226 +107 +294 +285 +116 +42 +278 +129 +154 +36 +265 +288 +311 + +> +22 +1 -0.18 +10 0.27 +11 0.27 +12 0.1 +16 -0.15 +17 0.31 +18 -0.15 +19 0.16 +2 -0.81 +20 -0.15 +21 -0.15 +22 0.18 +3 -0.87 +30 0.4 +4 -0.62 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +7 0.37 +8 0.27 + +> +8 + +> +6 +1 2 cation +1 3 cation +1 3 donor +1 4 acceptor +6 13 17 18 20 21 22 rings +6 4 12 13 16 17 19 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +00000A9F00000002 + +> +60.0605 + +> +30.477 + +> +10498660 4 18340218410008213429 +11370993 70 18263078817170811233 +11640471 11 17750532804274918423 +11725454 13 17704064110238610494 +11796584 16 10810990399222569928 +12596602 18 17530970236629664784 +12633257 1 18408597076262078232 +12788726 201 17681010783204928331 +12969540 114 15840993394580509200 +13009979 54 17751644492573211762 +13103583 49 16226049993751162353 +13402501 40 18131346427472917201 +13583140 156 17773875471173258554 +13965767 371 17968653804986663325 +14178342 30 18188776183587861242 +14251764 30 10159398986437888341 +14739800 52 17903923601962430116 +14957384 54 18335702775307693960 +15209294 21 18261385693955036714 +15527383 91 15646774479027721868 +20511986 3 17531237404986130333 +20715895 44 17315630696063675125 +20739085 24 16660649570465340326 +21304303 282 18269255994034985767 +21427221 339 17821452369618904238 +22749437 52 18044103358627729861 +23557571 272 18128837389208982311 +23559900 14 18267322957391242847 +238 59 15985102994413276482 +2838139 119 17632003204701841408 +341906 21 18410862078783651741 +3797600 57 16738946974115389955 +427121 178 18270685255369466397 +484985 159 13841362032423437944 +7064713 232 18261395499054598253 +9981440 41 18261959553315463387 + +> +439.68 +10.27 +3.1 +1.88 +0.43 +1.47 +-1.01 +-8.29 +3.88 +3.31 +0.55 +-1.82 +0.04 +0.77 + +> +897.579 + +> +255.7 + +> +2 +5 +10 + +$$$$ +2717 + -OEChem-09031415243D + + 29 30 0 1 0 0 0 0 0999 V2000 + 5.0821 -0.5194 0.6697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3249 1.7255 0.0783 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7200 2.7217 -0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4271 2.0749 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8942 -2.4030 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5209 -0.9384 -0.7511 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7023 0.2903 -0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8077 1.0981 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5423 -0.2707 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7531 0.0877 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3444 -1.3038 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3418 -1.8773 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7354 0.8972 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1058 -0.9089 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0747 0.7096 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4450 -1.0963 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4295 -0.2872 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7391 0.5978 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5799 1.0644 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1116 1.8091 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4077 -0.5763 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6646 -0.2787 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3107 -2.2408 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5510 -1.3606 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0154 -2.7340 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4716 1.6773 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3661 -1.5500 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8311 1.3475 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7069 -1.8755 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 27 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 29 1 0 0 0 0 +M END +> +2717 + +> +0.6 + +> +2 +1 +3 +4 +5 + +> +21 +1 -0.18 +10 -0.14 +11 0.57 +12 0.3 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.18 +2 1.09 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.65 +4 -0.65 +5 -0.57 +6 -0.66 +7 0.55 +8 0.11 +9 0.06 + +> +1.8 + +> +5 +1 3 acceptor +1 4 acceptor +1 5 acceptor +6 10 13 14 15 16 17 rings +6 2 6 7 8 9 11 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000A9D00000002 + +> +40.3288 + +> +25.389 + +> +11132069 177 18342749502301095433 +11578080 2 18119787326286694269 +12251169 10 18260834743755241760 +12382932 28 18272099283252293699 +12500047 106 18190732034284353672 +13024252 1 17313384500627727441 +13296909 8 18342727512527547096 +13538477 17 18408610248873618396 +13583140 156 17058617761326821378 +13764800 53 17775010041880190800 +14817 1 10670018997967860149 +15076042 46 18196379125766792649 +15309172 13 17846224302109938329 +15375462 189 18263659513607054331 +15375462 478 18409732876136700782 +15852999 172 17980759342378448941 +15906896 17 18339069377207015909 +16945 1 18262530190774917277 +19422 9 18335711584496660150 +19868273 325 18341895229142887277 +200 152 18041272261624289802 +20871998 184 18272938215103935495 +22112679 90 18199476639027153181 +22445834 79 18114185181350930258 +23402539 116 17703495667201177871 +23419403 2 15836714108094036167 +23557571 272 17561082548995025744 +23598288 3 18411417302291270630 +2748010 2 17761512291462178381 +7097593 13 18189054188261924274 +81228 2 17703214247732273735 +90316 7 18410302405985664601 + +> +332.98 +6.42 +2.27 +1.35 +7.53 +0.39 +-0.22 +-1.27 +1.92 +-2.21 +-0.29 +-0.46 +-0.2 +-0.54 + +> +680.513 + +> +193.2 + +> +2 +5 +10 + +$$$$ +2708 + -OEChem-09031415243D + + 38 38 0 0 0 0 0 0 0999 V2000 + 4.4010 -3.5942 -0.6984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1196 3.7283 -0.9656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0294 -0.8883 -2.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6028 0.9388 -1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7022 0.0312 -0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3976 0.0007 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5626 -0.0909 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1691 -0.0585 1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6589 0.3765 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2408 -1.1258 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5157 1.2250 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8878 1.1196 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6170 -1.1481 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4025 1.0899 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6734 -1.1778 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7770 -0.4787 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7459 -2.1624 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1328 2.2518 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8846 -0.0371 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5968 0.5338 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7908 -1.1078 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4735 1.4196 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6197 0.3699 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5231 -1.5500 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0838 -0.8135 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4886 1.6423 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5721 0.9592 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4422 2.0412 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9513 -2.0487 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7919 1.9666 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2719 -2.0785 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8498 -0.4307 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9693 -1.5199 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9669 -2.5159 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5515 -1.7471 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0861 2.5588 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2916 1.8497 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7601 -0.6146 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 38 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 14 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 +M END +> +2708 + +> +0.8 + +> +8 +97 +73 +70 +98 +3 +83 +121 +102 +123 +146 +65 +127 +116 +159 +95 +125 +122 +149 +157 +68 +124 +135 +66 +52 +88 +9 +94 +99 +39 +21 +136 +115 +16 +140 +56 +47 +154 +38 +112 +45 +59 +151 +156 +33 +129 +117 +101 +29 +134 +93 +32 +148 +64 +133 +77 +72 +24 +10 +36 +128 +55 +13 +27 +110 +14 +119 +12 +17 +96 +150 +67 +113 +26 +111 +153 +82 +103 +6 +132 +89 +53 +141 +71 +5 +80 +51 +143 +2 +20 +114 +60 +118 +18 +147 +120 +23 +137 +78 +31 +1 +81 +30 +108 +126 +104 +43 +158 +69 +85 +63 +40 +142 +79 +49 +58 +61 +152 +34 +76 +90 +44 +15 +131 +86 +28 +22 +48 +92 +57 +25 +54 +139 +74 +11 +19 +42 +109 +105 +87 +130 +100 +35 +138 +50 +145 +155 +46 +144 +62 +91 +84 +41 +107 +7 +4 +75 +106 +37 + +> +23 +1 -0.29 +10 0.37 +11 0.37 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.06 +17 0.29 +18 0.29 +19 0.66 +2 -0.29 +28 0.15 +29 0.15 +3 -0.65 +30 0.15 +31 0.15 +38 0.5 +4 -0.57 +5 -0.84 +6 0.1 +7 0.14 +8 -0.14 + +> +9 + +> +5 +1 3 acceptor +1 4 acceptor +1 5 cation +3 3 4 19 anion +6 6 8 12 13 14 15 rings + +> +19 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000A9400000008 + +> +47.9033 + +> +25.43 + +> +10062212 137 17916595223984033363 +10382601 240 8646762292552923586 +11796584 16 15697997466392082341 +12403259 415 17531541935562985987 +12616971 3 18059305262064217299 +13760787 5 18342750597807932555 +14251764 38 18114176428081883549 +14508225 48 18192158096907715364 +14576447 43 17561078154905858875 +15209294 21 14851873820427708137 +15342816 4 16988563523843362144 +15806764 133 16951715573529308429 +15842332 3 17702408194076575800 +17349148 13 17917154892355866114 +17539 30 17543076684917955030 +18186145 218 17531543021820479441 +18222031 100 18197782103337765842 +193927 3 14836132112705981541 +200 152 18200596886778464651 +20621476 91 13757198854171220255 +20645477 56 17531824565843759921 +20645477 70 18335715931040708274 +212916 134 15430309282771907081 +21304303 282 17480003634219296124 +21475661 188 16806724173534219213 +23402539 116 17916586406141926235 +23557571 272 17023763332234443225 +23559900 14 18335993012598041626 +25147074 1 17916324769756143896 +2838139 119 17896027896703299501 +3004659 81 18060419084127495071 +3009799 131 18189331286677730666 +312425 83 18334845126621547309 +341906 21 15647333073958288021 +495365 180 17313098657537545034 +57096353 35 17845948414759358857 +59682541 52 18342160177723818589 +633830 44 18335714810122419689 +7364860 26 18267327416569284120 +7471813 234 18200314312595938352 +76465 3 17702941427003887906 + +> +378.03 +11.23 +3.25 +1.71 +10.44 +0.42 +0.11 +-0.36 +6.87 +-8.38 +1.36 +2.31 +0.15 +-0.64 + +> +738.049 + +> +229.3 + +> +2 +5 +10 + +$$$$ +2678 + -OEChem-09031415243D + + 52 54 0 1 0 0 0 0 0999 V2000 + -6.1023 3.8582 0.7111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7020 0.5466 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0535 -0.6711 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2259 1.0655 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7164 -0.0114 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0573 0.7615 -0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3377 1.3632 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2971 -0.9592 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0433 1.7092 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6785 -0.6137 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0329 -0.3409 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3732 1.0908 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0639 0.7240 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5004 -1.7336 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4401 0.1806 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7880 0.5994 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2448 1.7824 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3313 -2.4274 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0792 -2.2617 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7338 1.5751 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1906 2.7583 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7597 -3.7043 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5077 -3.5386 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9351 2.6546 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3479 -4.2598 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7433 -0.2839 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0575 0.1362 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0055 2.1006 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3296 1.5154 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0958 -1.9951 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3473 -0.9445 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3043 2.7248 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0013 1.7150 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6831 -0.7641 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3621 -1.3445 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9469 -0.3571 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6351 2.1283 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3896 1.0262 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2761 -0.8682 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4690 0.2775 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6489 -0.2075 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6847 1.8689 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6585 -2.0026 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4484 -1.7181 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3034 1.4845 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3391 3.5921 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4147 -4.2656 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1925 -3.9690 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6827 -5.2534 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8076 -0.1833 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5503 -1.3242 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9240 -0.4190 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 24 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 52 1 0 0 0 0 + 4 27 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 45 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 50 1 0 0 0 0 + 26 51 1 0 0 0 0 +M END +> +2678 + +> +1 + +> +1 +21 +50 +63 +40 +14 +51 +8 +62 +64 +57 +55 +47 +5 +31 +20 +59 +25 +15 +41 +60 +36 +39 +54 +38 +22 +26 +56 +37 +43 +53 +61 +46 +28 +11 +52 +29 +45 +34 +13 +30 +19 +49 +58 +35 +6 +23 +48 +4 +7 +32 +18 +3 +24 +10 +27 +42 +12 +2 +44 +16 +33 +17 +9 + +> +37 +1 -0.18 +10 0.27 +11 0.56 +12 0.27 +13 -0.14 +14 -0.14 +15 0.28 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.56 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +24 0.18 +25 -0.15 +26 0.34 +27 0.66 +3 -0.65 +4 -0.57 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +52 0.5 +6 -0.81 +7 0.27 +8 0.27 +9 0.27 + +> +9.2 + +> +9 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 cation +3 3 4 27 anion +6 13 16 17 20 21 24 rings +6 14 18 19 22 23 25 rings +6 5 6 7 8 9 10 rings + +> +27 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000A7600000001 + +> +74.3782 + +> +45.735 + +> +10050765 1 18266179616239986740 +10165383 225 18339361856312750249 +10291535 26 17632866304244572785 +10319926 262 18341319085635554264 +10411042 1 18050004695390784087 +10816530 145 18413112748932222824 +11135926 11 18115014222531608134 +11315181 36 18336261353353595334 +11545043 162 18201716310391251850 +12293681 160 17631167481850536657 +12616971 3 17240771696462942804 +12643181 29 18412542086123930670 +12788726 201 18338784724487957499 +13004483 165 18051975024622634339 +13540713 5 17897181314338793060 +14150023 24 18116711820854878873 +14790565 3 17834397821823883389 +14844126 61 18341051938406557059 +14866123 147 18336831983004278867 +15021287 119 17022627485473760164 +15183329 4 17095515228598235978 +15230672 131 18262235496496167666 +15439362 3 18055075350516426407 +15778101 99 18412262822538406316 +15927050 60 18338517426787080999 +17093844 174 18272929440839106176 +17844677 252 18269278031516728028 +21033648 29 18265064530912855877 +21120745 212 17903943371865270117 +21130935 74 18411695514084937722 +21236236 1 18410574028233298334 +21756936 100 18341892961938433189 +220451 1 17822006498521584146 +23081809 10 17967817193662378652 +23522609 53 17823440300155041132 +23559900 14 17973153225695380743 +3610482 184 17750537185637329196 +4073 2 18410575102818933266 +4616759 239 18202556272924223536 +484985 159 17023471974818060411 +5104073 3 18339637958179502368 +5364581 5 18196648712823408160 +559249 180 18410854365254509790 +57527306 92 16558479587417460569 +58083652 198 15554440805002122090 +58260988 114 16516546519946049059 +59755656 520 18410852127993436077 +6009941 240 18343865503068034416 +6669772 16 18196939877166938103 +6698420 124 17986126123158308177 +7226269 152 18201436930953101288 +77188 2 17690564504742853407 +81228 2 18264490775353999655 + +> +529.95 +19.01 +4.68 +1.06 +61.44 +3.57 +-0.07 +-9.02 +-3.03 +-12.38 +-0.68 +-0.96 +0.16 +-0.13 + +> +1109.212 + +> +299.9 + +> +2 +5 +10 + +$$$$ +2583 + -OEChem-09031415243D + + 45 46 0 1 0 0 0 0 0999 V2000 + 0.3829 -1.6475 -0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7597 -2.0787 -2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2497 2.6837 -0.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0100 0.2182 0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6842 0.7580 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1635 1.6644 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9243 -0.2185 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7730 -1.7370 -0.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2588 2.0624 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4478 2.0614 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9522 2.3423 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6195 -0.4144 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4954 -2.2681 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3926 0.5325 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7436 -1.4778 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7818 -0.2921 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9988 1.8960 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4222 1.8106 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0216 -2.3983 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0701 -1.2243 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1837 -2.2730 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0933 0.2368 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8328 0.0286 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1703 -0.0630 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6366 -2.2404 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3531 1.7803 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3872 3.1452 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1114 1.5775 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3598 2.0226 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3000 1.4419 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7125 3.0994 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9472 2.2808 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9469 3.4135 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0082 1.9312 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5419 -2.0938 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4248 -3.3474 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3246 0.6619 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8558 0.1045 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9855 2.5104 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4102 2.4161 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5807 0.7351 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3835 -3.2534 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9753 -1.1412 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4050 -2.9997 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6079 -1.7943 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 45 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 41 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 43 1 0 0 0 0 + 21 44 1 0 0 0 0 +M END +> +2583 + +> +0.8 + +> +1 +23 +49 +25 +43 +60 +38 +67 +39 +50 +17 +37 +21 +53 +35 +10 +66 +59 +4 +48 +61 +47 +11 +34 +9 +55 +65 +13 +41 +56 +31 +20 +12 +62 +33 +45 +18 +58 +26 +63 +51 +44 +5 +8 +46 +30 +27 +3 +54 +57 +16 +2 +32 +42 +29 +52 +40 +19 +28 +36 +14 +15 +22 +6 +24 +7 +64 + +> +24 +1 -0.36 +12 -0.14 +13 0.28 +14 0.14 +15 0.08 +16 0.12 +17 0.06 +18 0.57 +19 -0.15 +2 -0.68 +20 -0.15 +21 -0.15 +24 0.36 +3 -0.57 +4 -0.9 +41 0.37 +42 0.15 +43 0.15 +44 0.15 +45 0.4 +5 -0.55 +6 0.27 +7 0.27 +8 0.28 + +> +6.6 + +> +10 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 cation +1 4 donor +1 5 donor +4 6 9 10 11 hydrophobe +6 12 15 16 19 20 21 rings +6 5 12 14 16 17 18 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +00000A1700000001 + +> +53.2615 + +> +50.774 + +> +10165383 225 17769680885583303698 +1100329 8 16391551439107181516 +11221954 11 18411129238650143536 +11640471 11 16128376008206278860 +12363563 72 11748029409801269704 +12633257 1 17896296074734899288 +12769317 202 17467058658186143493 +13134695 92 17845098355444142462 +13402501 40 18410571752106470268 +13726171 33 18116736169035958692 +14081887 123 18115312296892169563 +14178342 30 17821733865807051755 +14468879 13 18339350963568208529 +15295992 7 18336545993309902331 +15475509 84 15739383779694071793 +15806764 133 18197806339030823094 +17093844 170 18337665296622212480 +173720 79 16153697705755588391 +18219364 16 18201442544543214306 +18981168 100 18272087218742030418 +19049666 15 18336832996009645622 +19930381 70 17916579976876421809 +20681677 76 18411702075681947695 +21475661 188 18192702354736761821 +21524375 3 17826796928428260999 +23175994 123 17984722025430162950 +23503958 25 18263659483653117670 +23557571 272 18115877462927318219 +23559900 14 18041854908271584662 +238 59 17846487136918171232 +27216 239 18265043820105326521 +3187 122 17897443024244732737 +3524813 1 18410302410232782242 +49207404 50 18410580625170903761 +495365 180 18200865188974082773 +6049 1 18338818761222582710 +7097593 13 17531786014306949456 +7808743 9 17895773845287186316 +81228 2 17822299023843057383 +84936 182 17395570593996626781 +90316 7 16732973241436712541 +9862522 239 18126550452826829152 + +> +404.6 +7.84 +3.51 +1.7 +2.39 +0.2 +0.29 +5 +1.18 +-0.34 +-0.16 +0.59 +-0.28 +3.31 + +> +837.608 + +> +232.3 + +> +2 +5 +10 + +$$$$ +2576 + -OEChem-09031415243D + + 42 41 0 1 0 0 0 0 0999 V2000 + 0.7138 -0.3398 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3001 1.4456 0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1598 0.0155 1.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9298 2.6525 -1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 0.1975 -0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8412 3.6255 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6628 -0.9350 0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5139 -2.1605 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3356 -0.6056 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1267 0.2875 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7441 -1.2006 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1611 -3.4877 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0942 -4.6246 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9357 -0.0362 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2365 0.5421 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7092 2.5777 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3895 2.0514 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1283 -0.0053 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7551 -1.9396 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4577 -2.2964 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4689 0.2713 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0410 -1.4419 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3872 0.5039 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0797 0.0549 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9278 -0.3169 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4510 -2.0043 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6953 -1.4838 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1934 -3.4114 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9100 -3.7474 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3325 -4.4280 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0570 -4.7601 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8384 -5.5630 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5379 0.0797 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5257 0.1672 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0782 2.5663 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7717 2.4358 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4300 2.3224 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8626 0.4222 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0250 -1.0931 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1812 0.2218 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6467 3.5137 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1373 4.5436 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 16 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 41 1 0 0 0 0 + 6 42 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 33 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 +M END +> +2576 + +> +1 + +> +1 +79 +128 +96 +62 +25 +136 +48 +98 +120 +23 +73 +87 +125 +135 +37 +63 +132 +88 +69 +140 +80 +15 +57 +147 +68 +131 +81 +55 +47 +139 +127 +58 +78 +129 +121 +108 +93 +149 +138 +53 +65 +153 +7 +74 +66 +94 +26 +49 +24 +45 +144 +117 +64 +51 +95 +151 +99 +75 +148 +2 +59 +10 +143 +8 +146 +92 +89 +52 +32 +14 +97 +6 +41 +111 +36 +102 +107 +109 +39 +130 +12 +141 +126 +83 +9 +145 +113 +72 +76 +119 +152 +67 +137 +116 +13 +21 +133 +90 +124 +16 +122 +50 +85 +40 +54 +142 +118 +18 +114 +56 +34 +44 +150 +71 +19 +33 +101 +70 +82 +30 +105 +43 +46 +77 +31 +100 +134 +11 +104 +123 +5 +86 +110 +103 +115 +29 +112 +28 +3 +84 +27 +106 +61 +42 +20 +38 +91 +22 +35 +17 +60 +4 + +> +14 +1 -0.43 +10 0.28 +14 0.78 +15 0.3 +16 0.78 +2 -0.43 +3 -0.57 +34 0.37 +4 -0.57 +41 0.37 +42 0.37 +5 -0.73 +6 -0.8 +9 0.28 + +> +10 + +> +7 +1 11 hydrophobe +1 13 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 donor +1 6 donor +3 15 17 18 hydrophobe + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00000A1000000001 + +> +27.8481 + +> +35.522 + +> +10680689 15 18337118981224172130 +10803635 8 18340500980486876414 +11045515 52 17758386757782470575 +12173636 292 18410852148750646413 +12500047 106 18412262818433382190 +12788726 201 18190445229226959115 +14251751 93 18409168839978897414 +14508225 48 17838325638294256407 +15534591 1 18040436568372921696 +1741750 31 18336542716339591312 +18186145 218 18130801096276456322 +18785283 64 17905333918528679403 +20600515 1 17840330013911320199 +20645477 56 18412271648580103136 +21524375 3 18046046191236351641 +22182937 141 18336553732925879041 +23419403 2 17268956448464036479 +23557571 272 18052802926122183656 +23559900 14 18130791132268944626 +23598291 2 17895461545378054586 +3057174 1 18124019153267988823 +458136 41 18053106112454156513 +531348 171 18336274492223121126 +57210444 14 18269563732192807342 +6049 1 17916862572881697400 +7615 1 17677868250217742202 +81228 2 17983561185985479171 + +> +336.99 +7.97 +4.73 +1.27 +14.35 +1.24 +-0.13 +-3.26 +1.58 +-7.09 +1.77 +-0.1 +0.03 +0.49 + +> +641.351 + +> +206.6 + +> +2 +5 +10 + +$$$$ +2574 + -OEChem-09031415243D + + 27 27 0 0 0 0 0 0 0999 V2000 + 2.1861 -1.4856 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6002 -0.7556 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2460 0.7477 -1.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5658 1.1995 0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6659 1.8281 0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3492 -1.5191 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3371 -1.8320 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1961 -0.3104 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6025 0.5476 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8017 -0.6763 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9269 0.6488 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9961 -0.0397 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0930 1.6469 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8245 -1.3652 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0128 -2.3814 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8414 -2.0127 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2156 -2.7417 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3596 -0.0355 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9880 1.4357 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7826 0.4915 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7494 0.7050 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5352 -0.2436 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7607 0.8671 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2091 -0.6503 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3211 2.6008 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1207 2.6665 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5225 1.9097 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 +M END +> +2574 + +> +0.6 + +> +1 +86 +162 +75 +77 +60 +21 +157 +36 +57 +88 +45 +148 +99 +8 +9 +100 +12 +152 +30 +151 +59 +132 +102 +69 +83 +74 +149 +37 +107 +156 +4 +79 +131 +52 +150 +35 +7 +31 +153 +26 +24 +43 +155 +49 +73 +105 +80 +27 +129 +119 +130 +19 +42 +112 +61 +159 +140 +68 +144 +108 +2 +5 +71 +166 +70 +97 +103 +154 +14 +106 +53 +163 +48 +22 +87 +38 +160 +91 +13 +127 +118 +138 +167 +3 +158 +54 +139 +120 +133 +15 +63 +47 +90 +32 +46 +44 +98 +20 +62 +92 +123 +6 +40 +135 +78 +17 +125 +101 +115 +137 +41 +55 +51 +164 +113 +128 +58 +110 +161 +146 +145 +39 +76 +34 +93 +147 +165 +104 +121 +50 +143 +117 +64 +95 +109 +89 +29 +81 +25 +124 +94 +122 +111 +65 +66 +56 +114 +136 +134 +84 +18 +16 +67 +33 +82 +85 +11 +116 +10 +126 +142 +28 +141 +72 +96 +23 + +> +19 +1 -0.57 +10 0.57 +11 0.27 +12 0.08 +13 0.04 +18 0.37 +2 -0.73 +23 0.27 +24 0.15 +25 0.15 +26 0.36 +27 0.36 +3 0.03 +4 -0.57 +5 -0.99 +6 0.18 +7 0.3 +8 -0.33 +9 0.06 + +> +6 + +> +7 +1 1 acceptor +1 2 donor +1 3 donor +1 5 cation +1 5 donor +3 3 4 13 cation +5 3 4 8 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +00000A0E00000001 + +> +3.252 + +> +35.522 + +> +11046707 91 9727643808213660336 +11127187 94 13039182606989308709 +11137873 295 11024105460588846157 +11715629 250 18408887330135682694 +11769659 78 9151175354917895458 +12006461 19 8935005871481335356 +122479 349 18334580161235267306 +13618510 140 18411415072987264465 +14123255 352 18335414703704523316 +14123255 52 18336261262705679221 +14123260 362 18340215175592189776 +14251710 61 10159690317783833109 +15775835 57 18410292488900390089 +1741750 31 18413106182211309914 +177051 138 8934994867479626456 +17834072 32 18408601478566724412 +18186145 218 18270687463156905110 +20281407 28 9655585119006518690 +20281475 54 9439412354114815106 +20645477 56 18341055228298147626 +20645477 70 17346335799408925254 +20653085 51 18341618070671989531 +20828058 19 8574706897385081715 +22485316 2 10519994755320891842 +23402539 116 18119802770841351631 +23403322 49 10159702386663053169 +23500284 214 18335144210642261818 +23557571 272 18129953406306406038 +25 1 18272373053289920266 +27216 239 18187366553777178257 +305870 269 18041269985476363018 + +> +241.74 +7.76 +1.92 +0.92 +5.73 +0.05 +0.02 +-5.4 +-0.19 +0.06 +0.1 +-0.35 +0.04 +0.27 + +> +482.274 + +> +144.9 + +> +2 +5 +10 + +$$$$ +2564 + -OEChem-09031415243D + + 39 40 0 1 0 0 0 0 0999 V2000 + -5.8219 1.6299 -0.3909 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7631 1.0270 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4195 1.4385 -0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0061 -1.5946 -1.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1144 0.0809 0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1254 0.6881 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0049 1.7375 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5544 0.4725 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2005 -1.3350 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5230 0.1294 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8684 1.1637 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6512 -2.2300 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7124 1.3780 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2612 2.4408 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8495 0.4891 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1948 1.5236 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1855 1.1864 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9308 -3.5197 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2883 -2.8583 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7486 -3.8479 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0389 0.1691 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2758 0.6515 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3795 -0.2828 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7832 1.7501 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7363 2.7338 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2717 -0.4145 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1168 1.4266 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7908 -1.9646 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3171 0.4671 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3392 2.2535 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7957 1.3249 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3213 2.1873 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1011 3.4453 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0608 2.4704 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6109 0.2192 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4425 2.0642 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2904 -4.2675 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1295 -3.0631 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9602 -4.8467 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 27 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 +M END +> +2564 + +> +0.8 + +> +1 +27 +40 +16 +32 +13 +38 +39 +18 +34 +29 +17 +8 +22 +12 +36 +15 +7 +23 +35 +26 +20 +5 +30 +2 +25 +14 +10 +28 +33 +11 +6 +19 +4 +37 +41 +31 +3 +9 +42 +21 +24 + +> +28 +1 -0.18 +10 -0.15 +11 -0.15 +12 -0.15 +13 0.27 +14 0.27 +15 -0.15 +16 -0.15 +17 0.18 +18 -0.15 +19 0.16 +2 -0.56 +20 -0.15 +26 0.15 +27 0.15 +28 0.15 +3 -0.81 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.62 +5 0.57 +6 0.28 +7 0.27 +8 -0.14 +9 0.17 + +> +6 + +> +5 +1 2 acceptor +1 3 cation +1 4 acceptor +6 4 9 12 18 19 20 rings +6 8 10 11 15 16 17 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000A0400000001 + +> +55.8188 + +> +25.373 + +> +10764073 3 16156770728452939794 +107951 10 18115323283998884454 +10906281 52 17967829223449790149 +11578080 2 15939211431985549126 +12592029 89 18335981978373091642 +12707595 3 17832153723345924595 +12730499 353 18337963303122561881 +12788726 201 17906443686665263914 +13004483 165 17332522879183575950 +13149001 5 17701536444633533184 +13257819 101 17458610212590798197 +133893 2 18123486981081534130 +13681431 1 17837772231583729330 +15502722 9 18338798884298150461 +16752209 62 18124863805926390802 +167882 2 18337957792547821086 +17539 30 17766836504636810302 +17980427 23 17095811026673415125 +1813 80 17269198254680293799 +18785283 64 18262233301318992570 +18915476 22 18339091376098201131 +20197701 30 18413106190690273202 +204376 136 18410857680700314824 +20554085 129 18058430097715752544 +20600515 1 7853576845995057344 +20645477 70 18266735776128921383 +21033648 29 18340198708635583440 +21054139 6 18199453519872326879 +21120745 212 17181955756696381540 +21524375 3 18338517542254455496 +22224240 67 18269004235930772921 +23419403 2 17551848806889557094 +23557571 272 16806455691286720461 +23558518 356 17835786870182497248 +23559900 14 17973158431459793155 +23598288 3 17536331558569088220 +23728640 28 18194402419162570770 +298252 57 18336263530785983224 +3004659 81 13254808927783010380 +3411729 13 18263079929414412249 +3729539 64 18124339141902264414 +3759504 43 18335985388624571056 +53917941 68 18198328749141183188 +559249 180 18338797918679549546 +6025842 7 18340480050899719975 +6138700 20 18194691367715043062 +633830 44 17988100897333649884 +6669772 16 18343027675192241662 +7364860 26 18267304222886269987 +77188 2 17543063481476921706 +81228 2 17619334850548048018 +81539 233 18409167675472619271 +9841814 1 17829047611339206371 +9862522 239 18334849571532740512 + +> +397.63 +9.52 +4.03 +1.28 +1.12 +5 +0.01 +-12.37 +-0.22 +-3.74 +-0.99 +-0.02 +0.35 +0.14 + +> +822.55 + +> +229.9 + +> +2 +5 +10 + +$$$$ +2562 + -OEChem-09031415243D + + 55 56 0 0 0 0 0 0 0999 V2000 + 1.2173 -1.4161 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0899 -1.8040 1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5678 -1.3574 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9077 -0.0619 -0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1022 -0.0672 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2218 -0.4899 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5869 0.0991 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4511 -1.3924 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3285 -1.0112 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2553 1.1783 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4975 -1.1965 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1734 1.4509 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5611 2.0481 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3983 2.5917 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7860 3.1887 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5223 -2.4658 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7047 3.4605 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8775 -2.5841 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5606 -0.0666 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8822 -1.4035 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5470 1.2400 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7176 -1.1234 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7329 2.3611 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1030 -1.1783 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3426 -1.0116 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3941 0.3870 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9662 1.0670 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7872 0.0510 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1566 -2.4454 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9778 -1.2719 -2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3198 -0.6755 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4782 -1.8802 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9011 0.7896 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3868 1.8565 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4466 2.8013 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0218 3.8633 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0618 -3.4099 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4683 -2.2150 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0998 4.3474 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8201 -2.7840 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4130 -3.4019 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5543 0.1558 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9213 0.6875 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8333 -1.6135 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3888 -2.2292 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5199 1.2728 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7158 1.4474 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7917 -1.0157 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2966 -2.1103 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3384 3.2738 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4263 2.1297 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8449 2.6066 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5995 -2.1097 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0668 -1.1632 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7456 -0.3625 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 18 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 46 1 0 0 0 0 + 21 47 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 + 24 55 1 0 0 0 0 +M END +> +2562 + +> +1.2 + +> +1 +33 +93 +81 +30 +32 +69 +71 +85 +3 +37 +51 +54 +50 +60 +31 +58 +57 +25 +59 +62 +83 +65 +27 +53 +64 +7 +13 +43 +94 +80 +90 +63 +10 +35 +55 +44 +41 +52 +42 +15 +92 +87 +56 +86 +14 +8 +78 +36 +67 +68 +76 +5 +48 +34 +91 +38 +73 +2 +77 +49 +72 +45 +21 +24 +6 +47 +70 +9 +75 +89 +23 +26 +11 +12 +18 +84 +17 +4 +66 +39 +20 +61 +40 +22 +16 +88 +74 +82 +79 +28 +46 +29 +19 + +> +23 +1 -0.43 +10 -0.14 +11 0.66 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.28 +17 -0.15 +18 0.28 +19 0.27 +2 -0.57 +20 0.28 +21 0.27 +22 0.27 +3 -0.56 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +39 0.15 +4 -0.81 +5 0.2 + +> +12 + +> +5 +1 2 acceptor +1 3 acceptor +1 4 cation +5 5 6 7 8 9 rings +6 10 12 13 14 15 17 rings + +> +24 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +00000A0200000001 + +> +54.6294 + +> +25.371 + +> +10366900 7 17967255304159820827 +10764073 3 18194938925366607560 +11646440 116 18341623611094970531 +12166972 35 17917716816154462707 +12778500 126 13479675509439534607 +12788726 201 18266747883388495248 +13402501 40 18408040702124750149 +13533116 47 18199750405197430945 +15210252 30 17822583788885997860 +15238133 3 18040433287561479746 +15274700 256 18411417286261511378 +15420108 30 17555153007709772800 +1601671 61 18337391543558285011 +16067690 210 14490741296922901981 +18608769 82 18044667631373121219 +21279426 13 18338235942644585285 +21285901 2 17987252049104142590 +221357 26 18411700989392390183 +22289505 5 18410576145747185886 +22393880 68 18410853231652305325 +3014063 31 18338515235867937225 +340366 18 17989210390370626399 +508706 21 18186514411302557277 +513532 50 18273208703723374402 +53794403 172 18046348801821368821 + +> +471.32 +13.64 +3.69 +1.22 +22.99 +2.53 +0.18 +-3.78 +3.09 +-0.51 +-0.87 +-1.35 +-0.06 +1.29 + +> +959.942 + +> +275.8 + +> +2 +5 +10 + +$$$$ +2554 + -OEChem-09031415243D + + 30 32 0 0 0 0 0 0 0999 V2000 + 1.0649 2.9296 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0003 0.8924 -0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1919 2.8293 -0.9143 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2150 0.1984 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2113 0.1925 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5118 -1.0876 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5090 -1.0920 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6693 -1.8018 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6674 -1.8031 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1492 0.8267 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1272 0.8106 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7308 -1.6980 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7213 -1.7062 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0361 2.2626 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3466 0.2018 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3173 0.1821 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6384 -1.0609 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6162 -1.0763 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1881 -2.4020 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1844 -2.4043 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9430 1.8059 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9093 1.7811 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9876 -2.6824 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9810 -2.6897 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0472 0.7029 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0052 0.6743 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5713 -1.5494 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5435 -1.5689 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2478 3.8055 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0495 2.2987 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 24 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 18 28 1 0 0 0 0 +M END +> +2554 + +> +0.6 + +> +1 +2 + +> +30 +1 -0.57 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 0.69 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.15 +2 -0.29 +20 0.15 +21 0.15 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.37 +3 -0.8 +30 0.37 +4 0.12 +5 0.12 +6 0.03 +7 0.03 +8 -0.18 +9 -0.18 + +> +1.2 + +> +5 +1 1 acceptor +1 3 donor +6 4 6 10 12 15 17 rings +6 5 7 11 13 16 18 rings +7 2 4 5 6 7 8 9 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000009FA00000001 + +> +96.3002 + +> +25.393 + +> +11086676 242 18409450288900428674 +11132069 177 18201433658071574178 +11578080 2 16443334399432483244 +12035758 1 18191305979676033833 +12251169 10 18201718457352998042 +12382932 28 18131071515216335867 +12403814 3 18340471327478334930 +12553582 1 18334583455264440010 +12644460 14 18046375142739282977 +12696612 119 18340495555088398415 +12716301 132 17976529516835310858 +13140716 1 18198623237647293858 +13172582 1 18341896298584527703 +14178342 30 18271823289165783299 +14817 1 12417244829310282045 +15852999 172 17543054689599355876 +15881359 60 18199447914386091167 +16945 1 18337390547136408999 +17804303 29 18059588935763723566 +19930374 2 18268142063663107743 +20361792 2 17968095339058304675 +20559304 39 18196384816841091969 +20871998 184 18339635629716227820 +21421861 104 17687207669615332115 +22149856 69 17199990785173847683 +22959321 45 18341894125637063530 +23184049 59 18272088296741956667 +2334 1 18342737437790994294 +23388829 49 17984127438341021871 +23419403 2 15834168738216889839 +23463225 33 18412547651536402555 +2748010 2 18126287432691521974 +5845 1 8640062714569841637 +6786 2 15657726418252651894 +6992083 37 18271236235328349871 +81228 2 17973740085932445737 +90316 7 18262237703248923545 + +> +354.6 +5.41 +2.71 +1.3 +0.13 +1.58 +0.01 +-1.83 +3.06 +-0.03 +-1.33 +-0.05 +0.03 +0.06 + +> +786.5 + +> +186.8 + +> +2 +5 +10 + +$$$$ +2551 + -OEChem-09031415243D + + 25 24 0 0 0 0 0 0 0999 V2000 + 1.4930 -0.6497 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7286 1.2927 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1835 -0.0102 -0.0025 N 0 3 0 0 0 0 0 0 0 0 0 0 + 3.7466 -0.7690 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9006 -0.8284 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1997 0.8630 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3823 -0.9475 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2515 0.8721 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2909 0.1088 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6585 0.0682 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9093 -1.4569 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8929 -1.4907 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9521 0.2445 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2098 1.2710 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5029 1.6973 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3504 -1.5686 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2969 -0.3473 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3181 -1.5691 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0675 0.2535 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5268 1.6863 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2564 1.3043 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3095 0.7390 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3152 0.7412 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6371 -1.7776 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6934 -0.4049 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 +M CHG 1 3 1 +M END +> +2551 + +> +0.6 + +> +1 +9 +11 +5 +7 +10 +8 +6 +4 +3 +2 + +> +12 +1 -0.43 +10 0.78 +2 -0.57 +24 0.37 +25 0.37 +3 -1.01 +4 -0.8 +5 0.5 +6 0.5 +7 0.5 +8 0.5 +9 0.28 + +> +4 + +> +3 +1 2 acceptor +1 3 cation +1 4 donor + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000009F700000001 + +> +28.2438 + +> +15.223 + +> +10857977 72 16515692164423793149 +11062470 55 8502658103529499395 +12162725 195 18202005429945635832 +12932764 1 18040434369481547666 +14325111 11 18410856572651363466 +14390081 3 17967807241178759093 +15310529 11 17060345093492287191 +190213 19 18131912650280464618 +21028194 46 18334858324634093030 +3248919 1 18060417997637730478 +369184 2 18187081754463891419 +5084963 1 18334857242386542049 + +> +184.09 +6.19 +1.14 +0.92 +3.49 +0.1 +-0.01 +-0.54 +-0.02 +-0.14 +0 +-0.77 +0.3 +-0.01 + +> +337.275 + +> +119.4 + +> +2 +5 +10 + +$$$$ +2520 + -OEChem-09031415243D + + 71 72 0 1 0 0 0 0 0999 V2000 + -3.5831 3.3232 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3283 4.1126 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7276 -0.5555 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0572 2.0788 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3804 -3.2136 -0.7030 N 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5814 -1.6169 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4326 -1.1420 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.8232 -1.3518 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3501 -2.1978 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6371 -1.9031 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8639 0.2851 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6593 -3.0096 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2708 -2.7824 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9057 -0.3714 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6416 -1.3997 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4826 1.1756 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7325 0.6812 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4085 -2.1768 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9699 2.4625 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9816 -4.5408 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2197 1.9680 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1364 -1.9898 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8384 2.8587 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1836 -0.9084 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4883 -1.2297 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8472 0.4136 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4568 -0.2292 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7339 2.8400 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8158 1.4140 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1205 1.0928 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1697 4.4379 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9886 -1.9291 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6314 3.4033 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9342 -1.1655 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5892 -2.2571 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8046 -3.1956 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1195 -0.9410 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3899 -1.8158 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2314 -2.7914 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2513 -3.9270 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4777 -3.5097 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5150 -2.8602 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1601 -3.0801 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0924 -0.5131 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8565 -0.5217 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6019 0.6708 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3575 0.8509 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2257 0.0030 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9692 -1.2068 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1184 -2.3997 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2208 -5.3196 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7358 -4.7284 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4488 -4.6794 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4174 -1.7331 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6175 -2.9186 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3378 2.2059 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6895 -2.2734 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8336 0.6750 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0905 3.6553 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5500 2.6013 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4871 2.0049 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4822 2.4177 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3753 4.4090 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6863 3.8130 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0987 5.4709 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8437 -2.5575 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4114 -2.2817 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0461 -2.0063 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5024 4.0571 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3054 3.4857 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8721 3.7610 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 27 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 15 3 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 13 43 1 0 0 0 0 + 14 44 1 0 0 0 0 + 14 45 1 0 0 0 0 + 14 46 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 47 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 48 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 49 1 0 0 0 0 + 18 50 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 51 1 0 0 0 0 + 20 52 1 0 0 0 0 + 20 53 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 56 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 57 1 0 0 0 0 + 26 29 2 0 0 0 0 + 26 58 1 0 0 0 0 + 27 30 2 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 62 1 0 0 0 0 + 31 63 1 0 0 0 0 + 31 64 1 0 0 0 0 + 31 65 1 0 0 0 0 + 32 66 1 0 0 0 0 + 32 67 1 0 0 0 0 + 32 68 1 0 0 0 0 + 33 69 1 0 0 0 0 + 33 70 1 0 0 0 0 + 33 71 1 0 0 0 0 +M END +> +2520 + +> +1.2 + +> +2 +162 +264 +224 +38 +217 +177 +134 +4 +97 +46 +227 +271 +236 +44 +102 +182 +218 +232 +215 +39 +178 +132 +246 +152 +113 +77 +87 +110 +86 +267 +158 +252 +268 +131 +221 +261 +3 +24 +200 +58 +173 +66 +247 +55 +99 +269 +76 +15 +48 +184 +21 +233 +194 +36 +172 +42 +226 +32 +237 +84 +213 +270 +259 +51 +29 +230 +155 +239 +95 +52 +149 +88 +199 +204 +65 +238 +198 +240 +169 +93 +181 +101 +82 +135 +127 +120 +207 +37 +19 +196 +214 +14 +90 +81 +262 +79 +188 +179 +1 +166 +225 +254 +27 +255 +192 +165 +142 +31 +40 +111 +234 +141 +96 +85 +112 +211 +133 +143 +167 +203 +263 +206 +248 +47 +197 +75 +138 +119 +258 +180 +260 +201 +249 +25 +168 +174 +159 +241 +244 +115 +98 +265 +273 +123 +229 +45 +190 +220 +68 +34 +195 +7 +183 +118 +41 +209 +108 +171 +125 +50 +243 +256 +67 +17 +202 +128 +121 +137 +126 +23 +57 +9 +150 +205 +74 +71 +208 +216 +228 +73 +151 +28 +187 +105 +191 +163 +175 +157 +106 +130 +54 +257 +189 +251 +92 +104 +266 +219 +78 +94 +83 +43 +242 +20 +103 +122 +33 +147 +210 +231 +91 +61 +272 +107 +22 +89 +114 +60 +6 +253 +63 +245 +170 +193 +117 +176 +80 +26 +116 +5 +250 +62 +235 +56 +16 +11 +160 +223 +18 +136 +212 +139 +100 +109 +156 +185 +30 +53 +154 +64 +148 +12 +69 +186 +35 +49 +161 +70 +146 +222 +13 +140 +59 +164 +10 +145 +153 +144 +8 +72 +124 +129 + +> +34 +1 -0.36 +11 -0.14 +12 0.27 +15 0.36 +16 -0.15 +17 -0.15 +18 0.27 +19 0.08 +2 -0.36 +20 0.27 +21 -0.15 +22 0.14 +23 0.08 +24 -0.14 +25 -0.15 +26 -0.15 +27 0.08 +28 0.28 +29 -0.15 +3 -0.36 +30 0.08 +31 0.28 +32 0.28 +33 0.28 +4 -0.36 +47 0.15 +48 0.15 +5 -0.81 +56 0.15 +57 0.15 +58 0.15 +6 -0.56 +62 0.15 +7 0.34 + +> +13 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +1 6 acceptor +3 8 13 14 hydrophobe +4 7 8 9 10 hydrophobe +6 11 16 17 19 21 23 rings +6 24 25 26 27 29 30 rings + +> +33 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000009D800000002 + +> +125.2272 + +> +50.776 + +> +10439779 11 17763447432211823082 +10670039 82 18409741655635260902 +10675989 125 16824455593886705492 +13627167 48 18340216284226541788 +14840074 17 18340492282370590347 +14950920 106 17676756609602959194 +15001296 14 18192427696231572952 +15183329 4 18131357432054783518 +15575132 122 18409164424198135862 +17899979 19 18265613363440202173 +19611394 137 18117287067289970747 +21315764 268 18412824716219867366 +21796203 349 17977139990322664864 +22393880 68 18335417925130254176 +22956985 138 17322413935134746243 +23559900 14 18124867959038323218 +3380486 145 18340497673482909675 +463206 1 17906454681565458720 +469060 322 18343300401178339819 +50677037 204 18054783151280969872 + +> +645.69 +14.88 +5.75 +1.73 +21.09 +2.57 +0.29 +1.07 +0.68 +-1.21 +-1.57 +-3.35 +-0.39 +3.44 + +> +1327.622 + +> +372.3 + +> +2 +5 +10 + +$$$$ +2480 + -OEChem-09031415243D + + 52 52 0 0 0 0 0 0 0999 V2000 + -0.3102 1.3080 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8337 2.4297 1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7302 -0.3634 -0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9702 -1.2439 0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0180 0.3201 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9170 -1.8132 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9475 -0.0171 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8036 0.0032 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5640 -2.5224 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6957 1.4865 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0512 0.4723 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7336 -2.0993 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9468 1.9676 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8102 0.1287 2.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6289 -2.7741 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1059 1.6325 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3835 0.8776 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0192 0.5619 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8951 0.5147 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2189 -0.1479 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0950 -0.1950 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7570 -0.5264 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9159 1.4087 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6141 0.0336 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4252 -2.1151 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5111 -2.1878 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9608 -0.4860 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4613 -0.3280 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0958 -1.0485 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7539 0.5522 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7608 -3.6002 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0053 -2.4243 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6032 2.0737 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0640 1.6770 -2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8955 1.5567 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0617 0.0065 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5754 -1.0170 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2651 -2.3587 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5145 1.7879 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7758 3.0470 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2586 0.4801 3.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9460 -0.9534 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7973 0.6016 2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2019 -2.4650 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2036 -2.5035 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5272 -3.8637 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6080 0.8473 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4056 0.7710 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7246 -0.4013 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5055 -0.4822 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4508 -1.4838 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3611 -1.5180 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 51 1 0 0 0 0 + 4 52 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 48 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 49 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 50 1 0 0 0 0 +M END +> +2480 + +> +1 + +> +1 +10 +210 +13 +38 +76 +194 +145 +133 +82 +169 +178 +75 +5 +49 +25 +168 +64 +67 +125 +95 +66 +115 +173 +4 +94 +201 +176 +28 +196 +179 +205 +112 +101 +81 +35 +78 +62 +146 +207 +193 +138 +83 +8 +140 +110 +209 +92 +185 +51 +54 +100 +57 +44 +174 +89 +137 +132 +208 +165 +139 +48 +50 +32 +73 +164 +46 +42 +202 +158 +58 +157 +20 +111 +172 +41 +171 +60 +206 +93 +184 +121 +135 +14 +7 +152 +29 +148 +197 +97 +16 +114 +69 +12 +141 +204 +34 +3 +151 +86 +26 +109 +150 +117 +154 +23 +162 +53 +130 +40 +119 +149 +36 +189 +11 +107 +183 +134 +143 +21 +126 +84 +71 +136 +159 +79 +56 +68 +127 +155 +80 +22 +99 +195 +91 +18 +33 +87 +70 +122 +188 +59 +144 +187 +30 +203 +52 +153 +211 +190 +77 +45 +142 +123 +2 +116 +180 +63 +55 +192 +170 +129 +43 +65 +98 +90 +61 +103 +47 +160 +39 +15 +156 +24 +74 +37 +118 +161 +186 +88 +166 +128 +200 +6 +167 +104 +9 +182 +17 +31 +191 +113 +124 +27 +106 +108 +199 +85 +198 +105 +177 +147 +120 +175 +96 +131 +163 +102 +19 +181 +72 + +> +21 +1 -0.43 +13 0.28 +16 0.63 +17 0.09 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 0.1 +3 -0.81 +4 -0.9 +47 0.15 +48 0.15 +49 0.15 +5 0.27 +50 0.15 +51 0.4 +52 0.4 +6 0.27 +7 0.27 + +> +12 + +> +7 +1 14 hydrophobe +1 15 hydrophobe +1 2 acceptor +1 3 cation +1 4 cation +1 4 donor +6 17 18 19 20 21 22 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000009B000000001 + +> +47.7533 + +> +35.521 + +> +10366900 7 18059863869969219140 +11112241 14 17416667223945659537 +11578080 2 18057032511137039129 +12467345 10 15698000759893539955 +12553582 1 18265638561675945125 +12596602 18 16845577530536880563 +12670545 2 17385445422932981098 +13224815 77 18339367357421408239 +14178342 30 18193280689310555508 +14341114 328 17418087733013276688 +14787075 74 18131350847257780960 +14863182 85 18339935852362550510 +17349148 13 18260271840983014264 +20626108 58 17748825211362341796 +20645477 70 17822874068097207045 +21069387 34 15719394980243770092 +21304304 249 18187359905342267170 +21315764 119 14345786154930434395 +21315764 371 17917716820228286283 +21401589 2 16986275479676087216 +23559900 14 18126007066180669300 +3052486 1 18264208191685376906 +3680242 22 18113623352579405611 +392239 28 18059840788624969370 +427121 178 18131070433517527654 +484985 159 14350252203721929946 +6287921 2 17984438346802913471 +8509985 295 17095238129296368714 + +> +431.05 +10.77 +2.47 +2.08 +4.78 +1.04 +0.82 +1.78 +4.01 +-0.28 +-0.31 +-2.48 +-0.48 +-0.01 + +> +855.315 + +> +257.3 + +> +2 +5 +10 + +$$$$ +2477 + -OEChem-09031415243D + + 59 62 0 0 0 0 0 0 0999 V2000 + 3.4964 1.8204 1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8622 -2.1009 -1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6732 -0.0817 -0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5240 -0.9008 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2619 -0.0902 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9627 1.3323 -0.7254 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4998 -0.5443 0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4504 -0.1000 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7803 0.7141 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8567 -0.3369 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9245 1.6391 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6094 0.9690 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5741 0.6685 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7519 -1.4190 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1607 0.8783 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3531 -1.2335 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3140 0.1131 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2706 -0.5535 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1567 -0.3711 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1698 -1.0788 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8788 0.5231 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4936 -1.6359 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2731 0.7275 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9078 -1.5040 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6189 0.2437 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2790 1.6249 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7995 -0.1941 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2519 0.8906 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9316 1.2811 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1291 0.0503 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3629 -1.1453 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8476 -0.6114 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5384 2.6214 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6197 1.7993 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6714 0.7858 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5450 1.6168 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9972 1.6548 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5020 0.1251 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6737 -2.0346 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3244 -1.9951 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2410 -0.2911 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1059 1.1874 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3403 -0.1458 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4927 -1.6249 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3210 0.7089 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2253 -0.7597 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0876 -0.7013 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9249 -2.1481 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2140 1.1040 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8391 0.9624 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4798 -1.2708 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2332 -2.7011 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5135 1.7947 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2754 0.4640 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9788 -2.0201 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5874 -2.0114 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5385 2.4952 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.4905 -0.8310 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3009 1.1483 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 2 0 0 0 0 + 2 16 2 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 25 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 27 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 51 1 0 0 0 0 + 22 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 23 54 1 0 0 0 0 + 24 55 1 0 0 0 0 + 24 56 1 0 0 0 0 + 26 28 2 0 0 0 0 + 26 57 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 +M END +> +2477 + +> +1 + +> +1 +76 +84 +38 +17 +52 +22 +44 +35 +42 +71 +98 +3 +79 +99 +33 +34 +7 +74 +32 +56 +18 +14 +64 +82 +104 +59 +11 +41 +66 +67 +25 +102 +73 +21 +92 +89 +68 +6 +75 +55 +63 +94 +87 +29 +10 +46 +101 +31 +47 +54 +57 +62 +16 +88 +12 +105 +19 +5 +103 +15 +93 +97 +96 +50 +91 +9 +83 +65 +40 +100 +4 +72 +13 +28 +48 +27 +61 +26 +23 +20 +39 +86 +51 +49 +77 +70 +85 +43 +36 +78 +24 +69 +30 +81 +60 +58 +90 +45 +37 +2 +53 +95 +8 +80 + +> +24 +1 -0.57 +13 0.06 +14 0.06 +15 0.57 +16 0.57 +17 0.3 +2 -0.57 +20 0.27 +21 0.27 +22 0.27 +23 0.37 +24 0.37 +25 0.72 +26 0.16 +27 0.16 +28 -0.15 +3 -0.42 +4 -0.81 +5 -0.84 +57 0.15 +58 0.15 +59 0.15 +6 -0.62 +7 -0.62 + +> +8.6 + +> +9 +1 1 acceptor +1 2 acceptor +1 4 cation +1 7 acceptor +4 5 6 7 25 cation +5 8 9 10 11 12 rings +6 3 8 13 14 15 16 rings +6 4 5 21 22 23 24 rings +6 6 7 25 26 27 28 rings + +> +28 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000009AD00000001 + +> +68.3078 + +> +45.681 + +> +10 15 18040715874802552249 +10162869 55 17774994713590122549 +10299344 5 13984663650735087123 +10904742 90 17530963579514810819 +11135609 127 18337953519398714420 +11135926 11 15574708115194584107 +11315181 36 18131636686659444123 +11607047 141 17676475118331914256 +12089408 11 17240483623667489059 +12664476 115 18410849971245042153 +12838862 33 17632285788412876730 +13673619 4 7853574599843628671 +14118638 360 17274831203120217954 +14123256 10 12463571781426840861 +14150022 121 18260827047818381213 +14251764 18 18334574659128921198 +14251764 46 18410573989446418432 +14933364 13 18410575101848222857 +15183329 4 18060140929107470971 +15419008 47 18409161100258471789 +15461852 350 18130786806730657823 +15510794 2 18410298007738927166 +15840311 113 17095246939170877908 +1754911 235 15626223515930724769 +1818759 1 12607402209203059309 +19315958 150 18411142424316449670 +20157964 124 17846500313883337846 +21033648 29 18339911731984023312 +21150785 3 14333407852871808403 +21267235 1 8574713503029329078 +22224240 67 15502375634005201329 +232437 2 18113337505130769514 +23576562 1 16486394625151491761 +246663 6 10953458522483524019 +249057 3 17346595304957866829 +4073 2 18187369856491595218 +4325135 7 14692573216898727169 +4339292 15 17988637567722591895 +44280117 145 18341612664558390879 +504579 68 15770057233018797607 +5385378 56 17241039916606751467 +5758199 1 16950280711076477579 +59682541 35 17312825991802651513 +636775 72 18336827482322190381 +67123 10 18334576850205852615 + +> +539.58 +33.69 +1.65 +1.01 +26.12 +0.1 +-0.02 +-11.37 +1.03 +-0.13 +-0.16 +-1.01 +-0.02 +1.53 + +> +1131.185 + +> +303.2 + +> +2 +5 +10 + +$$$$ +2474 + -OEChem-09031415243D + + 49 50 0 1 0 0 0 0 0999 V2000 + -0.0084 0.0139 1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3135 0.5416 0.1259 N 0 0 1 0 0 0 0 0 0 0 0 0 + 1.2097 0.4589 -0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0687 1.1382 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9730 2.6364 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4961 1.2544 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1942 3.3965 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4640 2.7426 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4267 -0.8810 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0944 0.4673 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7059 -1.4707 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8545 -2.9478 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4866 -0.0823 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1073 -3.5514 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4503 0.7182 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7533 -1.4039 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7093 0.1851 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0123 -1.9372 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1796 2.1440 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7266 -2.2802 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9903 -1.1427 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0181 0.9959 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0708 3.0647 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8710 2.7882 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4220 0.9055 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5905 1.1293 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2057 3.3988 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1460 4.4415 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5219 2.8730 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3401 3.2421 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5837 -1.4591 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4238 -1.0171 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6094 -0.9925 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7050 -1.3553 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9799 -3.5080 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8965 -3.0603 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1668 0.9933 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1905 -4.6085 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0812 -3.4824 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0064 -3.0384 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4828 0.7894 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2480 -2.9699 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4085 2.2038 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0739 2.6446 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8515 2.7062 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8965 -2.4625 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3410 -1.8180 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1408 -3.2542 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9704 -1.5580 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 49 1 0 0 0 0 +M END +> +2474 + +> +0.8 + +> +1 +57 +40 +51 +53 +44 +35 +70 +69 +68 +42 +67 +65 +27 +61 +63 +33 +48 +6 +66 +31 +26 +50 +20 +24 +45 +28 +55 +46 +56 +49 +59 +43 +39 +60 +38 +64 +52 +41 +29 +17 +54 +21 +37 +8 +62 +10 +34 +5 +47 +36 +14 +23 +16 +4 +25 +30 +18 +9 +3 +58 +11 +19 +15 +13 +32 +12 +2 +22 +7 + +> +19 +1 -0.57 +10 0.57 +13 0.12 +15 -0.14 +16 -0.14 +17 -0.15 +18 -0.15 +19 0.14 +2 -0.81 +20 0.14 +21 -0.15 +3 -0.55 +37 0.37 +4 0.33 +41 0.15 +42 0.15 +49 0.15 +6 0.27 +9 0.27 + +> +7.2 + +> +6 +1 1 acceptor +1 14 hydrophobe +1 2 cation +1 3 donor +6 13 15 16 17 18 21 rings +6 2 4 5 6 7 8 rings + +> +21 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000009AA00000001 + +> +60.5581 + +> +30.446 + +> +10616163 171 18412262809300278102 +10688039 33 18262799695952489951 +1100329 8 15891375868938990920 +11370993 70 18198054777255937718 +11405975 8 18340204094428795424 +11552529 35 17988925604406282923 +12173636 292 17976255738572539237 +12403259 226 18411415124896111344 +12500047 106 18192991513251436636 +12553582 1 18120957237097484215 +13140716 1 18413674603858127169 +13583140 156 18060126640089120612 +14790565 3 16968862749538867629 +15042514 8 18408890625119422969 +15099037 37 18411134749072241335 +15352361 1 18337391668550569747 +17349148 13 16877661262206765170 +17492 89 18409448094288711002 +19141452 34 18337677408371523229 +200 152 17416954046236098980 +20261772 1 17988081222225961710 +20645477 56 18265053518363585485 +20645477 70 17345184490079706220 +21065198 57 18339078173247524044 +21478907 32 18337111271852801851 +221490 88 18342177752561155630 +23402539 116 18187640293543922012 +23557571 272 18410856546781280953 +23558518 356 18260835898943539600 +23559900 14 18198337365156542490 +3421961 26 17978514457915764835 +4214541 1 18339359647960659484 +5104073 3 18342733005843376096 +58051976 100 18340768143798762428 +59554788 248 17561082497191837390 +7164475 11 18334018327815379989 +7399639 24 18126834122152481520 +7970288 3 18192992853777969091 +9709674 26 18198905820588371559 + +> +416.34 +10.43 +4.12 +0.9 +1.93 +0.13 +-0.01 +6.52 +-1.48 +-5.98 +0.21 +0.21 +0.16 +1.67 + +> +851.2 + +> +241.8 + +> +2 +5 +10 + +$$$$ +2471 + -OEChem-09031415243D + + 45 46 0 0 0 0 0 0 0999 V2000 + -2.9153 -2.0685 0.4127 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0266 -1.5191 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1819 -2.9156 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3337 -1.8196 0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1685 4.1406 -0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1378 3.0338 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2740 0.9498 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6885 -2.6594 -1.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0925 2.0506 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5745 1.7008 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0750 0.8244 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7356 -0.4167 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0938 -0.5271 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4849 2.8572 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8238 1.9505 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1819 1.8402 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8169 0.6014 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9529 2.5011 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0509 -1.8884 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9360 3.0168 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9104 -1.9020 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2431 -2.2364 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9966 -2.2754 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3294 -2.6098 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2061 -2.6293 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8713 2.2921 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8813 2.9389 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8069 1.4139 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7877 0.8213 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6947 0.2538 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2971 3.1140 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2568 3.7465 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3286 2.9161 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8736 0.5187 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2209 1.6303 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5859 3.3388 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1779 2.2733 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5080 -2.6935 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0379 -3.4441 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0209 -1.6420 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3410 -2.2220 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9002 -2.2927 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2713 -2.8846 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0518 -2.9200 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6863 4.9282 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 45 1 0 0 0 0 + 6 20 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 18 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 35 1 0 0 0 0 + 18 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 41 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 44 1 0 0 0 0 +M END +> +2471 + +> +0.8 + +> +1 +29 +26 +46 +52 +39 +21 +41 +53 +11 +23 +31 +5 +43 +34 +17 +9 +20 +28 +3 +44 +30 +27 +33 +6 +14 +36 +19 +54 +18 +22 +48 +38 +8 +50 +35 +12 +7 +42 +32 +47 +13 +24 +40 +16 +51 +25 +15 +2 +37 +45 +49 +10 +4 + +> +33 +1 1.45 +11 0.1 +12 0.08 +13 -0.01 +15 -0.15 +16 0.09 +17 -0.15 +19 0.08 +2 -0.17 +20 0.63 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +3 -0.65 +30 0.4 +33 0.15 +34 0.15 +38 0.42 +39 0.42 +4 -0.65 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.5 +5 -0.65 +6 -0.57 +7 -0.87 +8 -0.98 +9 0.37 + +> +8 + +> +12 +1 18 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 acceptor +1 7 cation +1 7 donor +1 8 donor +3 5 6 20 anion +6 11 12 13 15 16 17 rings +6 19 21 22 23 24 25 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000009A700000001 + +> +65.1327 + +> +60.983 + +> +10906281 52 18044952396278663993 +1100329 8 18120932802532347048 +11578080 2 17314203632247917390 +13140716 1 18265621970671013409 +13149001 5 18195810656695961005 +13642711 20 17181910182851574012 +14713325 29 18335984280333598712 +14790565 3 17547302102975977552 +14955137 171 17614006608937211939 +15439362 3 18194394494938028844 +19591789 44 17690841580797086994 +20600515 1 17762030178776966682 +20739085 24 17614302365033681329 +20905425 154 18412269466673601646 +22182313 1 18334582321967956969 +22393880 68 18339372890003937324 +23227448 37 18338794494662232572 +23558518 356 18114184154811574544 +23559900 14 18052537677980913962 +23566358 2 18411982451046387991 +266924 87 18337662117960720133 +2748010 2 18338514145478721313 +283562 15 18267019651196188169 +3298306 158 18342176683373132108 +350125 39 18192723245932397777 +46194498 28 18054779599116481709 +59554788 170 18338243661465908209 +59554788 191 18269828731917842878 +59755656 215 18336543927403966740 +9709674 26 18340481162710894853 + +> +479.03 +8.36 +5.34 +1.2 +6.07 +1.92 +-0.34 +4.99 +-0.19 +0.24 +-1.14 +0.14 +-0.85 +2.2 + +> +1000.074 + +> +271.7 + +> +2 +5 +10 + +$$$$ +2467 + -OEChem-09031415243D + + 47 48 0 0 0 0 0 0 0999 V2000 + -0.2395 1.3440 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4845 -1.7428 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4334 2.6243 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1586 -1.2642 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1591 -0.0296 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6618 -1.3184 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9590 0.2764 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1692 -1.1716 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3645 -0.1209 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7323 -0.0605 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2574 1.3149 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7583 1.3364 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1154 1.0599 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4559 0.4422 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5633 -0.9325 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5444 1.2658 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8173 -1.5105 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7985 0.6879 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9349 -0.7002 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1797 -2.1042 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5886 3.2930 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2265 -2.6892 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3745 -1.5172 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3086 -2.1483 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6516 -0.3208 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9372 1.3359 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6193 -0.8228 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6412 -2.1230 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9437 -0.5128 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9067 0.7397 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4900 -0.8182 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1999 -0.3375 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7729 1.6158 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4866 2.0705 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4799 2.3246 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5347 0.5984 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8601 -2.5948 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6704 1.3180 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7647 -2.6555 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9632 -2.7539 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0672 -1.2201 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9137 2.8854 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6248 3.2122 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3513 4.3504 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2729 -2.9645 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6455 -3.1287 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9424 -3.0954 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 2 0 0 0 0 + 2 15 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 19 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 +M END +> +2467 + +> +0.8 + +> +1 +81 +84 +150 +136 +131 +62 +112 +98 +99 +128 +154 +149 +137 +67 +82 +33 +158 +118 +47 +17 +129 +20 +113 +86 +153 +106 +140 +119 +80 +139 +29 +114 +53 +104 +39 +121 +6 +88 +74 +89 +120 +3 +49 +135 +50 +77 +125 +110 +24 +96 +83 +14 +95 +148 +55 +142 +141 +122 +32 +92 +103 +144 +155 +111 +127 +56 +23 +160 +134 +102 +15 +116 +13 +31 +146 +75 +72 +2 +10 +35 +61 +93 +51 +76 +143 +90 +109 +79 +48 +28 +100 +44 +85 +115 +36 +107 +71 +73 +159 +34 +57 +133 +8 +11 +41 +145 +18 +12 +63 +69 +45 +4 +46 +97 +101 +78 +66 +156 +60 +64 +105 +54 +5 +138 +130 +25 +37 +123 +91 +151 +22 +42 +26 +58 +21 +152 +30 +43 +126 +70 +27 +40 +124 +94 +7 +117 +59 +157 +52 +16 +19 +87 +68 +38 +132 +147 +65 +108 +9 + +> +21 +1 -0.57 +10 0.27 +12 0.06 +13 0.42 +14 0.09 +15 0.08 +16 0.08 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.36 +20 0.28 +21 0.28 +22 0.28 +3 -0.36 +37 0.15 +38 0.15 +4 -0.36 +5 -0.81 +6 0.27 +7 0.27 + +> +9 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 cation +5 5 6 7 8 9 rings +6 14 15 16 17 18 19 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000009A300000001 + +> +80.2599 + +> +35.523 + +> +10366900 7 17313388885551999360 +10759866 29 18193280921058863444 +12107183 9 18124885547467633521 +12166972 35 18343021081894878008 +12236239 1 18202282520177364707 +12403260 363 18411703166587764777 +12616971 3 18201717379822284143 +13167823 11 18413108381624591689 +13533116 47 18410293639804225025 +13836976 161 18341618156439265420 +13862211 1 18337106766211004178 +13911852 28 18118961395754627602 +13955234 65 18336828718391511592 +14178342 30 17914061893032047224 +14341114 176 18412827971129896483 +14341114 328 17775291577466380969 +14790565 3 17398678290398274772 +14863182 85 17489598839443795734 +15196674 1 18341331201680455203 +17349148 13 18411985754124139219 +17862501 102 18272088275177189698 +18222031 100 18334574608111507608 +20028762 73 18201716241039785823 +20261772 1 18131063844310013934 +20511986 3 18201706363362999603 +20645477 70 18187645842473201369 +21267235 1 18341052918001692994 +21709351 56 18408881807166605133 +23402539 116 18335417929229847579 +23522609 53 18121533230592848320 +23557571 272 16877940512965442469 +23559900 14 18260830448608663097 +3004659 81 18272377481348403005 +3286 77 18408322164216734188 +350125 39 18413388743878192696 +3680242 22 18343027692097641451 +439807 62 18197492043217537047 +465052 167 18409172099442200794 +5104073 3 18201431416341181120 +5312544 6 18267305515524018916 +602551 16 15482096293256136381 +67856867 119 18342455988837503025 +9999458 23 18113617919482497574 + +> +424.29 +13.08 +2.82 +1.06 +15.96 +0.81 +0.23 +-6.32 +-2.66 +-3.93 +0.69 +0.23 +0.05 +-1.45 + +> +874.864 + +> +246.7 + +> +2 +5 +10 + +$$$$ +2466 + -OEChem-09031415243D + + 33 33 0 0 0 0 0 0 0999 V2000 + 2.3451 -0.5597 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1539 -0.9308 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7102 1.2788 -0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7232 1.0960 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6547 -0.1191 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6780 0.9219 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2480 0.4600 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5525 -0.2776 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0582 -0.4660 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0748 0.3282 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9524 -0.1762 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9941 -1.5286 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8010 0.8790 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3158 -1.6231 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5089 0.7845 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9962 -0.0672 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9200 -0.5154 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6688 -0.9795 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3993 1.3249 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6859 1.7611 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0081 0.8391 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2058 1.2845 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1078 -0.4921 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3986 -0.0579 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7918 1.0913 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0325 0.6699 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2064 -1.0607 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5694 -2.4373 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2281 1.8597 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7470 -2.5992 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0495 1.7093 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7024 1.7651 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2197 1.8222 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M END +> +2466 + +> +0.8 + +> +1 +31 +42 +29 +60 +61 +28 +39 +47 +51 +67 +37 +45 +20 +30 +44 +23 +40 +7 +11 +38 +27 +32 +56 +4 +6 +17 +55 +58 +36 +50 +19 +16 +8 +10 +66 +12 +62 +21 +34 +63 +13 +24 +54 +35 +68 +59 +49 +2 +15 +52 +33 +9 +57 +53 +26 +14 +22 +41 +46 +48 +25 +64 +3 +43 +65 +18 +5 + +> +19 +1 -0.36 +11 0.2 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 0.57 +2 -0.57 +28 0.15 +29 0.15 +3 -0.44 +30 0.15 +31 0.15 +32 0.37 +33 0.4 +4 -0.39 +7 0.28 +8 -0.14 +9 0.08 + +> +7 + +> +5 +1 1 acceptor +1 10 hydrophobe +1 2 acceptor +1 4 donor +6 8 9 12 13 14 15 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000009A200000001 + +> +36.1404 + +> +25.371 + +> +10014705 185 18340208591338415418 +11089746 13 18408881871733350652 +11401426 45 18413109459123358159 +117890 112 18333169466495202324 +12236239 1 17676489475779849378 +12714333 28 18202283593344305577 +13288520 33 10663817477730582433 +13533116 47 18336541622014585026 +13740256 8 10375863082770209301 +14123238 8 14836409125158631768 +14123256 10 16487254374134279244 +1420 363 9295288344234213916 +14251718 22 12895355491107616712 +14251764 18 15285648715195082250 +14350574 20 9871747988462461826 +17834072 33 15051731997690210680 +17834076 25 17894912935992990296 +19489759 90 17894911840702548296 +200 152 16845294938261738523 +21029758 11 18131072636224152584 +21150785 3 17203602696990260525 +23035841 295 11095885964653586204 +23402539 116 18412542128308673892 +23402655 69 18272370833034297949 +23559900 14 17774999124452924872 +300161 21 18342173376068693162 +34934 24 18410009935945384658 +351380 180 18272934938392041648 +4072396 5 18261665991899841658 +7062679 117 14836402549184030261 + +> +306.68 +14.05 +1.32 +0.85 +13.29 +0.23 +-0.06 +-5.16 +0.88 +-0.8 +0.05 +-0.49 +0.01 +0.36 + +> +615.777 + +> +180.3 + +> +2 +5 +10 + +$$$$ +2448 + -OEChem-09031415243D + + 49 51 0 0 0 0 0 0 0999 V2000 + 9.3421 -0.0698 0.2298 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7751 1.3632 0.4297 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9285 1.3100 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1923 -0.6276 -1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4608 -0.3826 0.7318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1673 0.3623 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4488 -0.9523 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5603 0.8939 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9208 -0.8322 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0266 0.9273 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0005 -0.3375 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6889 0.2563 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5817 -1.7229 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3206 -0.9644 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4415 1.3805 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1126 -1.7290 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7081 -1.0615 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8290 1.2835 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7437 -0.8503 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4624 0.0624 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0871 -0.2594 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9646 -0.9452 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4006 0.9508 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2215 -0.3921 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6575 1.5040 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5680 0.8326 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7291 -1.7543 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7399 -1.2670 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9032 1.9155 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8958 0.2686 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5736 -1.8405 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5682 -0.1674 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6930 1.2241 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6724 1.7010 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3276 -0.0267 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3855 0.4033 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2080 -2.4460 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3095 -2.0939 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9769 1.4923 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7841 -1.8660 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9710 2.3443 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4371 -1.3939 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4729 -2.7526 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1869 -2.0197 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4023 2.1693 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7263 -1.9068 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6995 1.4866 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9323 -0.9162 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9272 2.4580 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 41 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 44 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 45 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 47 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 48 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 49 1 0 0 0 0 +M END +> +2448 + +> +0.8 + +> +1 +397 +214 +294 +5 +251 +159 +376 +298 +106 +114 +283 +228 +56 +221 +379 +155 +181 +229 +398 +442 +130 +131 +359 +432 +38 +429 +424 +323 +269 +116 +387 +62 +270 +261 +47 +385 +222 +428 +157 +186 +302 +465 +212 +225 +317 +6 +161 +253 +295 +297 +176 +110 +448 +264 +21 +300 +238 +244 +234 +370 +73 +284 +33 +260 +58 +168 +319 +257 +252 +413 +320 +427 +291 +279 +361 +81 +374 +263 +185 +293 +101 +142 +243 +19 +423 +195 +39 +315 +265 +309 +53 +230 +196 +191 +477 +468 +8 +467 +453 +219 +475 +213 +434 +55 +348 +83 +118 +416 +29 +276 +240 +31 +414 +333 +396 +364 +470 +40 +281 +393 +210 +122 +324 +392 +95 +247 +129 +417 +188 +305 +351 +350 +175 +360 +357 +296 +49 +282 +127 +345 +471 +399 +171 +111 +462 +308 +143 +12 +401 +390 +60 +422 +16 +99 +236 +109 +331 +259 +82 +9 +275 +146 +94 +183 +84 +440 +431 +367 +461 +277 +17 +134 +336 +239 +411 +137 +170 +301 +321 +404 +76 +217 +205 +285 +254 +328 +107 +267 +66 +412 +178 +11 +318 +26 +262 +418 +437 +149 +394 +197 +144 +388 +211 +458 +194 +88 +338 +2 +480 +78 +384 +7 +464 +402 +179 +459 +80 +326 +463 +104 +356 +160 +378 +250 +433 +457 +273 +292 +153 +232 +152 +69 +322 +271 +117 +430 +476 +105 +268 +216 +249 +425 +449 +407 +335 +303 +237 +391 +102 +14 +444 +90 +72 +380 +310 +96 +201 +79 +23 +436 +272 +460 +184 +20 +456 +124 +68 +377 +420 +35 +435 +199 +358 +18 +365 +44 +140 +173 +452 +443 +316 +133 +156 +363 +344 +352 +10 +248 +421 +220 +164 +349 +347 +206 +34 +446 +13 +3 +182 +306 +415 +327 +147 +139 +112 +466 +25 +189 +235 +227 +454 +355 +141 +386 +97 +154 +136 +174 +278 +167 +473 +266 +403 +158 +65 +148 +30 +246 +87 +120 +339 +342 +24 +92 +63 +125 +121 +241 +346 +223 +54 +479 +108 +242 +441 +202 +362 +50 +67 +61 +42 +180 +408 +36 +204 +71 +163 +28 +150 +203 +192 +208 +172 +314 +166 +198 +74 +280 +389 +138 +70 +381 +207 +353 +289 +287 +450 +52 +4 +100 +48 +32 +43 +439 +128 +135 +103 +45 +343 +304 +406 +113 +226 +224 +151 +383 +419 +313 +218 +455 +469 +200 +126 +395 +51 +89 +75 +332 +373 +64 +132 +177 +369 +145 +245 +325 +15 +299 +86 +481 +410 +162 +340 +209 +438 +286 +312 +329 +256 +37 +190 +288 +341 +400 +22 +59 +215 +46 +474 +372 +405 +187 +193 +334 +354 +119 +255 +274 +472 +366 +382 +375 +311 +445 +115 +290 +57 +233 +258 +91 +371 +27 +307 +93 +409 +169 +165 +85 +231 +98 +368 +123 +451 +77 +478 +330 +41 +426 +337 +447 + +> +32 +1 -0.11 +10 0.27 +11 0.27 +12 -0.14 +14 -0.15 +15 -0.15 +16 0.06 +17 -0.15 +18 -0.15 +19 0.42 +2 -0.19 +20 0.11 +21 0.09 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.19 +3 -0.68 +39 0.4 +4 -0.57 +40 0.15 +41 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +49 0.15 +5 -0.81 +6 0.42 +9 0.27 + +> +7.2 + +> +8 +1 1 hydrophobe +1 3 acceptor +1 3 donor +1 4 acceptor +1 5 cation +6 12 14 15 17 18 20 rings +6 21 22 23 24 25 26 rings +6 5 6 7 8 9 10 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000099000000001 + +> +63.359 + +> +40.596 + +> +10 15 17458060440251018601 +10165383 225 18335137580051643547 +10299344 5 12973604443347372282 +10391435 84 11239703176593901549 +106641 1 11025800903070922086 +10670039 82 18335696114531225917 +10674148 151 17749105609029846128 +10730089 173 18334575733598985505 +11135609 99 9943223962356086817 +11135926 11 16630533933647683479 +11315181 36 8862946083227062655 +11646440 116 16153427250762938108 +11719270 70 17704354355850081862 +11724838 91 9511460031342301730 +11796584 16 18409167749226224026 +12166972 35 13479135704711801262 +12516196 113 11312058746720098483 +12664476 115 18410852149758734345 +12838862 33 16845564301884504542 +13914758 101 18408603643709575160 +14150022 121 13045930280264904055 +14251752 14 18413388722249940275 +14251764 18 13623529060844816018 +14251764 46 18186238437783190235 +1454969 45 12319454411549719074 +14675020 138 18335686257929383810 +14849402 71 14924240368685247030 +14856354 85 14851608799644717059 +14933364 13 18261111876709770761 +15119646 104 16630253506315997247 +15142383 8 18342458149522044020 +15183329 4 17131833162282465979 +15716309 27 11386365950412255675 +1577012 14 17967803943303440931 +16087824 20 18131352981650974424 +18335252 98 8502658112831584176 +18608769 82 18336549404447735515 +19611394 137 17459488817571993043 +19841028 212 18262234418792024082 +20238998 120 18272089409724835288 +20281389 69 18186518808689555285 +21033648 29 18339349890232449552 +21095086 128 8142089762876548096 +21150785 3 14045743724723033146 +21267235 1 11891326548562989714 +21298829 104 16415208853734769291 +21315759 40 14345794954585161779 +21365058 27 15647052664112219459 +21585482 111 18191867817871741837 +21756936 100 18260263067277951819 +21792934 111 17847053390719627136 +22224240 67 13758354475789437972 +23559900 14 17345744321617910411 +246663 6 12396298153844004562 +249057 3 18187366553803396134 +28498 318 18343867702207464334 +3009799 131 17918274264149315074 +3633792 109 18272655641317288386 +4073 2 17968662734588292610 +4098825 35 18410292536303506859 +4325135 7 14405187270515297154 +4339292 15 17417240070607011655 +5385378 56 17531241721470565546 +5758199 1 16370724829124603953 +59682541 35 11746941996495167885 +5969126 39 15410899535192050465 +59755656 520 17676485073370533699 +6009941 240 18334577975239884402 +6081469 158 18271810099879977004 +9953998 17 17603590725709208769 + +> +517.02 +28.38 +1.55 +1.03 +1.64 +0.01 +0.08 +6.6 +-0.9 +0.79 +-0.02 +0.46 +0.05 +0.79 + +> +1083.629 + +> +297.4 + +> +2 +5 +10 + +$$$$ +2446 + -OEChem-09031415243D + + 42 42 0 0 0 0 0 0 0999 V2000 + 3.4870 3.4500 0.3086 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3389 -2.4492 -0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1524 -1.6518 -0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3427 0.0979 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7044 0.1037 0.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5492 1.0958 -0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9340 0.4641 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8392 0.4843 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1433 0.7250 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0976 -0.2211 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2820 0.0466 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6224 0.3197 -2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1672 -0.6503 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5822 -0.1983 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5943 -1.1198 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8367 1.1495 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9164 -0.6759 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1987 0.6808 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1589 1.5934 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2885 -3.2444 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7928 1.5523 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5288 0.1318 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3431 0.1152 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2191 -1.3098 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3039 -0.0357 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7485 1.5625 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1803 0.3766 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1545 1.8188 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3618 0.8840 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5680 0.1173 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4322 -0.9947 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9805 0.6848 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3678 0.5728 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4451 -0.7593 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7087 0.8539 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0403 1.8806 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7223 -1.3929 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2881 0.4177 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7748 2.0751 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2689 -3.2652 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0182 -4.2648 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5339 -2.8644 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 38 1 0 0 0 0 + 6 39 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 17 2 0 0 0 0 + 16 19 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 20 42 1 0 0 0 0 +M END +> +2446 + +> +0.8 + +> +2 +36 +78 +31 +41 +20 +9 +59 +67 +46 +79 +12 +33 +65 +14 +27 +53 +48 +8 +13 +83 +11 +61 +73 +17 +70 +22 +19 +40 +64 +34 +10 +52 +55 +77 +57 +47 +28 +21 +42 +5 +38 +74 +45 +35 +85 +1 +49 +32 +82 +68 +81 +25 +84 +60 +24 +56 +80 +69 +54 +58 +50 +63 +89 +18 +62 +3 +30 +26 +6 +86 +90 +66 +72 +29 +75 +39 +43 +16 +51 +71 +44 +4 +7 +88 +37 +76 +87 +23 +15 + +> +23 +1 -0.11 +10 0.3 +13 0.54 +14 0.09 +15 0.08 +16 -0.15 +17 -0.15 +18 0.1 +19 0.11 +2 -0.36 +20 0.28 +29 0.37 +3 -0.57 +36 0.15 +37 0.15 +38 0.4 +39 0.4 +4 -0.81 +5 -0.73 +6 -0.9 +7 0.27 +8 0.27 +9 0.27 + +> +8 + +> +8 +1 1 hydrophobe +1 2 acceptor +1 3 acceptor +1 4 cation +1 5 donor +1 6 cation +1 6 donor +6 14 15 16 17 18 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000098E00000002 + +> +64.2594 + +> +40.605 + +> +10411042 1 17907304256694355854 +10693767 8 18059859399198993574 +10912923 1 17917988348514160099 +11471102 20 18411700976586622468 +11796584 16 14189585113003005748 +12236239 1 17489592242685076385 +12403259 415 17894917283074900303 +12616971 3 18060420192666582135 +12730499 353 18334303075530659962 +12769317 202 18411129268947426096 +12788726 201 17060072393413325049 +13009979 54 17342948031831725610 +13583140 156 18260828211410976651 +13760787 5 18201999889838783055 +13955234 65 18409167684358356410 +17844677 252 18338807715173313569 +19489759 90 15864068780756888073 +20369508 70 18189052001939324594 +20645477 56 18040998466634329163 +20645477 70 18339648840856658922 +21033648 144 18338793532684984597 +21033648 29 17748818631804825229 +21065201 7 16298673781044219675 +21315764 119 15338298778110355869 +21709351 56 18338514256820771646 +22289505 5 18262510390939013068 +23402539 116 16988844981719467589 +23402655 69 18131633404370675310 +23557571 272 17240206521700695901 +23559900 14 17313669230768129586 +268830 7 18340491058837726241 +300161 21 17632573825788294705 +3060560 45 18413954988514291254 +335352 9 18341054099513111316 +33824 294 18336268964062212466 +341906 21 16153419528833901781 +3545911 37 18334864934767914891 +4072396 5 18335969905905824794 +4340502 62 18113343006926068154 +474 4 18339924913154440296 +495365 180 18339354266693549240 +5104073 3 18337670944229322890 +542803 24 17561085791568714337 +633830 44 18059586771442799207 +8272917 22 18341621386465726754 +9999458 23 18409173238104042844 + +> +390.85 +13.36 +2.73 +1.31 +15.72 +0.25 +-0.5 +-5.07 +0.25 +-5.28 +0.44 +2.86 +-0.1 +0.42 + +> +777.68 + +> +237.5 + +> +2 +5 +10 + +$$$$ +2431 + -OEChem-09031415243D + + 30 30 0 0 0 0 0 0 0999 V2000 + -0.3938 2.6054 0.6726 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8077 -0.4194 0.2389 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.6557 -0.3614 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8073 0.8414 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6436 -1.6382 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1246 -0.5198 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6867 -0.2610 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9545 0.7777 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2637 0.9694 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3505 -1.4451 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5143 1.0163 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6012 -1.3980 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1831 -0.1673 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8515 0.4595 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7069 -1.2758 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8836 0.9018 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9853 1.6923 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5876 -1.8413 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4145 -2.5044 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8546 -1.4587 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0332 -1.3305 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9393 -0.7621 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3079 0.4268 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9329 1.6870 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9394 0.7681 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8846 -0.0555 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9231 -2.4141 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9837 1.9658 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1236 -2.3194 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1572 -0.1309 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 +M CHG 1 2 1 +M END +> +2431 + +> +0.6 + +> +1 +5 +8 +3 +2 +7 +6 +4 + +> +16 +1 -0.11 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +2 -1.01 +27 0.15 +28 0.15 +29 0.15 +3 0.65 +30 0.15 +4 0.5 +5 0.5 +6 0.5 +7 -0.14 +9 0.11 + +> +3 + +> +3 +1 1 hydrophobe +1 2 cation +6 7 9 10 11 12 13 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000097F00000001 + +> +52.981 + +> +15.223 + +> +10465860 71 18201446925309869741 +12202030 40 16630532799591278444 +12716758 59 17984419646472484825 +12897270 3 18341338880496125862 +13299463 15 18059308616164597790 +13571099 52 12974147636483023311 +15775835 57 17603309249556222036 +161256 15 17905042900345360659 +16945 1 18342744009143496785 +17134986 127 17401490342704217309 +17775402 16 18336550524537407293 +18186145 218 17530682099947544607 +20201158 50 18201146702732339947 +20645476 183 17895462645047989523 +20653085 51 17312821541915586149 +20711985 344 17416706655829614881 +22802520 49 17916312640647063111 +228727 97 18262254307692794436 +23402539 116 18198038340278828606 +23419403 2 17469264484553944792 +23552423 10 18263081033157853123 +23557571 272 18130501959713892048 +23559900 14 18200015250134287234 +27216 239 14131621222350315804 +2748010 2 17400640922942832763 +353137 74 18334295323204419681 +369184 2 16660084412392358803 +5084963 1 17895184489563566200 +5262128 65 17983611673225771860 +63268167 104 17676210169218583644 +6992083 37 17613433346735346106 +7364860 26 17983845968044549873 +8030462 33 18131358466281532398 +81228 2 18200599085880965121 +84936 31 16557338469476207696 + +> +268.5 +4.81 +2.11 +1.21 +0.56 +1.01 +-0.12 +-0.8 +-1.3 +-0.51 +0.17 +0.84 +0.11 +-0.42 + +> +526.099 + +> +166.9 + +> +2 +5 +10 + +$$$$ +2405 + -OEChem-09031415243D + + 54 54 0 1 0 0 0 0 0999 V2000 + 3.2498 1.3404 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9414 0.6481 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9816 1.3890 0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8396 -0.6608 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5540 -2.0133 0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5470 -1.2965 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0016 -0.0048 0.5945 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0975 -3.2073 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8554 0.9615 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0986 -3.9569 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4756 -2.8304 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9119 1.6298 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8061 2.2169 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2631 2.5314 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4848 -1.8672 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1267 1.3967 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3501 2.1539 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3790 1.6407 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0909 0.3835 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2362 1.6913 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0130 2.4483 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1294 -2.9627 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9859 -1.6315 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4247 -1.9319 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1744 -1.0128 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5178 -0.2376 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9452 -3.8809 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9508 -2.2662 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2562 1.8683 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1521 0.4797 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2140 -3.3459 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7615 -4.8747 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5498 -4.2439 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2252 -2.5572 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7588 -2.0071 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9294 -3.6843 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6857 0.0374 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4502 3.3781 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6128 2.8244 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1145 -2.1762 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5665 0.9854 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9371 2.3783 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7170 0.0837 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1543 0.6275 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5825 2.4622 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7294 1.9174 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8439 1.5040 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4448 2.8621 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4580 -2.6945 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0432 -3.0960 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5865 -3.9176 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3450 -1.0576 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2737 -1.0919 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5274 -2.5835 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 2 0 0 0 0 + 13 21 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 23 54 1 0 0 0 0 +M END +> +2405 + +> +1.2 + +> +1 +106 +33 +94 +15 +108 +97 +104 +19 +14 +91 +86 +107 +39 +37 +79 +69 +77 +109 +118 +49 +24 +120 +32 +116 +26 +34 +25 +100 +96 +21 +60 +36 +30 +99 +61 +84 +11 +42 +45 +105 +121 +27 +22 +80 +98 +115 +53 +71 +62 +64 +23 +38 +58 +78 +4 +56 +3 +55 +103 +65 +67 +10 +102 +74 +54 +110 +43 +70 +87 +44 +57 +40 +59 +47 +93 +31 +46 +95 +48 +119 +85 +88 +20 +117 +28 +76 +51 +90 +29 +111 +35 +83 +114 +12 +72 +73 +6 +75 +41 +89 +13 +81 +112 +92 +17 +101 +66 +82 +5 +16 +18 +68 +2 +9 +8 +52 +50 +113 +63 +7 + +> +25 +1 -0.36 +12 0.08 +13 -0.14 +14 0.42 +15 0.28 +16 -0.15 +17 -0.15 +18 0.28 +19 0.28 +2 -0.68 +20 -0.15 +21 -0.15 +28 0.36 +3 -0.56 +37 0.4 +4 -0.56 +41 0.15 +42 0.15 +47 0.15 +48 0.15 +5 -0.9 +6 0.27 +7 0.28 +8 0.27 +9 0.28 + +> +12 + +> +10 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +3 15 22 23 hydrophobe +3 8 10 11 hydrophobe +6 12 13 16 17 20 21 rings + +> +23 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000096500000001 + +> +50.9217 + +> +50.754 + +> +10763959 59 8862942801339220552 +11796584 16 18263638472705377761 +11963148 33 18263074440884649130 +12596602 18 17489310797414571264 +13583140 156 18057869282593763104 +14251740 57 18201165351475292286 +14681488 357 18057337084384395462 +20028762 73 18340486771985916118 +21197605 99 18411982507229746106 +23424784 1240 18270126712216501839 +25222932 49 18201716279777887260 +3246872 21 18339917242322458607 +325973 47 17616252919936342651 +33382 64 18410859841042829073 +444735 86 18261100864345533283 +463206 1 18267025136281018003 +5104073 3 17917716846436317513 +5326457 24 18413673500473480147 +6431902 208 18408884066424878023 +7970288 3 18266176330900819363 + +> +444.87 +14.89 +4.76 +1.12 +16.91 +4.01 +-0.23 +9.99 +1.93 +-0.47 +0.03 +-0.39 +-0.02 +-0.44 + +> +875.216 + +> +268.1 + +> +2 +5 +10 + +$$$$ +2391 + -OEChem-09031415243D + + 46 48 0 0 0 0 0 0 0999 V2000 + 5.1849 -0.9634 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2128 -2.5912 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2098 -2.9741 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2237 -1.1517 -1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9093 2.3569 -0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0186 1.1039 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3839 0.5571 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1408 0.0919 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2908 2.4565 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0619 -0.1112 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2142 0.2203 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9832 0.7150 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0314 -0.8791 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0919 3.5874 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3395 -0.6217 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2599 -0.6938 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2607 0.2042 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0772 -1.7930 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9388 -0.4640 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1914 -1.7004 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2010 4.7871 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1773 3.5429 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8475 4.7731 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1966 -2.2830 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2132 -2.1933 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6092 -2.7395 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2883 -3.2370 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0133 1.3447 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6077 -0.2447 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2749 1.0023 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4802 1.2168 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1882 -0.9686 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5979 3.5825 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8620 -1.1415 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1252 -0.6158 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7209 0.3279 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0192 -2.5729 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0750 5.7312 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6824 3.4774 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0854 5.6961 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0971 -2.0962 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6055 -3.7651 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1510 -2.7196 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8634 -4.1824 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0582 -2.9195 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7476 -3.3579 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 25 2 0 0 0 0 + 5 9 1 0 0 0 0 + 5 22 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 37 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 38 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 +M END +> +2391 + +> +0.8 + +> +1 +72 +88 +13 +47 +35 +66 +50 +34 +97 +70 +55 +27 +49 +33 +96 +31 +38 +86 +24 +82 +59 +60 +42 +40 +29 +19 +65 +79 +45 +95 +22 +62 +16 +7 +81 +4 +28 +14 +56 +3 +84 +76 +51 +10 +48 +20 +37 +91 +52 +53 +32 +11 +17 +94 +26 +83 +67 +64 +61 +8 +93 +36 +25 +87 +46 +9 +89 +43 +75 +58 +77 +23 +85 +30 +92 +63 +39 +69 +44 +15 +21 +80 +12 +54 +5 +2 +71 +41 +68 +6 +18 +57 +90 +73 +78 +74 + +> +39 +1 -0.23 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.08 +2 -0.23 +20 0.08 +21 -0.15 +22 0.16 +23 -0.15 +24 0.66 +25 0.66 +26 0.06 +27 0.06 +29 0.15 +3 -0.57 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.57 +40 0.15 +5 -0.62 +6 0.43 +7 -0.14 +8 -0.14 +9 0.17 + +> +7 + +> +6 +1 3 acceptor +1 4 acceptor +1 5 acceptor +6 5 9 14 21 22 23 rings +6 7 10 12 15 17 19 rings +6 8 11 13 16 18 20 rings + +> +27 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000095700000001 + +> +90.9306 + +> +30.448 + +> +10254770 206 16244338926988365426 +105312 117 17613446545539514660 +11069576 57 17408224220101148207 +11331351 85 18272377464601271793 +11386260 185 18046323479321433135 +11578080 2 18272077314569363984 +11809386 21 18189616030478280458 +11991303 11 17755302266741678101 +12166972 35 18199187468149913163 +12293681 25 18126253468248894100 +12553582 1 18259706709091469755 +12788726 201 18042679512090675913 +133893 2 17904505217658746417 +13540713 4 18128800981710120336 +13690498 29 18270410386954914270 +13911987 19 17538312887434847948 +14068700 675 18260544511730566038 +14251751 93 18046076956287611498 +14347332 77 18337112259674551202 +14508225 48 18409446994376098229 +14955137 171 18190485859975801729 +15042514 8 18338807701818945825 +15420108 30 17114922943735546104 +15664445 248 18266185117876334564 +17349148 13 17702394034171137675 +17492 89 18124596650798322099 +17539 30 18264208023801856964 +1813 80 18338797922030394923 +18222031 100 18340484568577990235 +19301676 85 16613085461452205462 +20771845 65 18129383864094994553 +20775438 99 17543614783753699931 +21365058 113 18188208822997497623 +21703447 108 18338222826705948456 +22224240 67 9655579630444723847 +22907989 373 18264491693865519956 +23559900 14 18121213444913584971 +24771750 20 17250063887534631869 +255183 313 17981345403699161801 +283562 15 18260829259398496882 +3103668 31 18189609459304905389 +3388396 114 17825704220398032820 +38695281 34 17474671027766685012 +437815 12 18409724088908036927 +4409770 3 18192714432163646921 +5080951 261 17843661297693342526 +5081480 168 18043792398805716189 +57262259 84 18410006598613267021 +59025328 239 17626060430373975215 +59755656 520 17624418580215068344 +633830 44 10737552955970626297 +70251023 43 18408887347711034938 +7164475 11 18335148561987789444 +7399639 24 18272076237312572904 +77188 2 18339924912812087872 +7970288 3 18341052999021223726 + +> +527.19 +11.69 +5.76 +1.4 +3.21 +7.48 +0.2 +-20.66 +-3.57 +-2.45 +-2.16 +-0.2 +0.35 +0.61 + +> +1144.207 + +> +283.7 + +> +2 +5 +10 + +$$$$ +2370 + -OEChem-09031415243D + + 28 27 0 1 0 0 0 0 0999 V2000 + -0.8675 0.2664 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5930 0.0047 1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9620 0.2234 0.0392 N 0 3 0 0 0 0 0 0 0 0 0 0 + -2.8543 1.2434 -0.7503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1822 -0.9774 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2521 -0.9639 0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9461 0.2229 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3999 0.1439 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3200 1.5041 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1020 -2.1287 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1412 0.4613 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2063 -0.9276 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7088 -1.8833 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2421 -1.0384 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2636 -0.7625 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6515 0.9867 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9506 0.4771 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3905 0.1605 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9546 1.0022 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8392 -0.7888 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9818 1.3655 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5425 1.8555 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0937 2.2811 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2886 -2.0446 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0791 -2.1752 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5969 -3.0817 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4353 1.5978 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8216 1.4905 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 +M CHG 1 3 1 +M END +> +2370 + +> +0.6 + +> +1 +8 +3 +7 +6 +4 +5 +9 +2 + +> +12 +1 -0.43 +11 0.78 +2 -0.57 +27 0.37 +28 0.37 +3 -1.01 +4 -0.8 +5 0.5 +6 0.28 +7 0.5 +8 0.5 +9 0.5 + +> +4 + +> +3 +1 2 acceptor +1 3 cation +1 4 donor + +> +11 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000094200000001 + +> +40.6943 + +> +15.223 + +> +10857977 72 18041290923652407753 +12897270 3 15267050454620908169 +12932741 1 17560517421203100002 +12932764 1 18187361068992995872 +15310529 11 17022900142550074676 +15775835 57 18259984864095279101 +16945 1 18272935990379285274 +19973954 147 18126846229622564212 +207724 885 18409173199190822112 +21028194 46 18202844361580921607 +21040471 1 18413666911418569766 +23235685 24 18342176652569525348 +23552423 10 18191302891277607886 +2748010 2 18049442543646424812 +5084963 1 18272370914100703743 +81228 2 17911510210244240691 + +> +204.67 +4.47 +1.61 +1.06 +0.3 +0.56 +-0.41 +-1.27 +0.02 +-0.64 +0.4 +0.18 +-0.14 +0.11 + +> +381.497 + +> +130.2 + +> +2 +5 +10 + +$$$$ +2369 + -OEChem-09031415243D + + 51 52 0 1 0 0 0 0 0999 V2000 + -3.7506 0.1789 0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3292 1.6517 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9845 1.1348 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9386 -1.8105 0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2498 -1.9439 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7819 -3.3515 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8708 -2.3405 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4116 -1.0562 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8784 1.0607 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1518 2.3745 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7032 2.1832 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9843 0.1329 1.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9597 -0.7769 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8987 -2.6258 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6497 0.8255 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7679 2.2224 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2835 1.9654 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9991 1.8269 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8550 -3.7258 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5916 -1.7565 -2.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5873 2.0436 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0716 1.7868 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9737 -1.7423 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2022 -4.1194 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5411 -3.6881 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0231 -1.9969 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6779 -2.4303 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4789 -0.8770 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9921 -1.5207 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4484 0.5914 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9385 1.2676 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2762 3.0652 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6305 2.8599 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2706 -0.4431 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9513 -1.2317 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8139 -0.1260 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8694 -3.1151 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1242 -2.3967 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8877 0.0618 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7475 1.4735 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0826 2.3890 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0008 1.9394 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8518 -3.3087 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8258 -4.3693 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0849 -4.3620 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4500 -1.1548 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7398 -1.0903 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3335 -2.3854 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3126 2.0728 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3588 1.6521 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8347 0.6789 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 51 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 38 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 39 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 22 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 22 50 1 0 0 0 0 +M END +> +2369 + +> +1.2 + +> +1 +63 +57 +60 +37 +6 +52 +44 +74 +39 +14 +61 +29 +87 +26 +11 +62 +55 +24 +22 +85 +12 +75 +27 +81 +56 +80 +8 +48 +23 +86 +9 +45 +90 +49 +50 +58 +18 +38 +41 +35 +21 +73 +47 +30 +10 +20 +3 +28 +88 +82 +71 +32 +42 +31 +83 +54 +34 +25 +89 +65 +78 +53 +43 +72 +36 +13 +51 +16 +69 +68 +84 +17 +33 +2 +66 +59 +15 +70 +19 +7 +40 +77 +46 +64 +76 +67 +79 +4 +5 + +> +31 +1 -0.56 +10 0.14 +11 -0.14 +12 0.28 +13 0.27 +14 0.27 +15 0.28 +16 -0.15 +17 -0.15 +18 0.08 +2 -0.36 +21 -0.15 +22 -0.15 +23 0.1 +24 0.1 +25 0.1 +26 0.1 +27 0.1 +3 -0.68 +38 0.36 +4 -0.9 +41 0.15 +42 0.15 +49 0.15 +5 -0.19 +50 0.15 +51 0.4 +6 -0.2 +7 -0.2 +8 0.38 +9 0.28 + +> +11.6 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 4 cation +1 4 donor +3 14 19 20 hydrophobe +6 11 16 17 18 21 22 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000094100000001 + +> +48.9313 + +> +40.6 + +> +108634 29 18336543832989091506 +117890 22 18411985762645670591 +12596602 18 15625645241460001695 +13402501 40 18411134753420216107 +13583140 156 17275103920738104265 +13617811 41 17750516166421583701 +13911882 115 18343303678227180986 +14020679 6 17267244418428347225 +14251757 17 18337953394258756227 +14659021 117 16398880792536016838 +20403669 9 18334292115243696859 +20765182 20 18199486500552185007 +23559900 14 18268422439476681492 +238918 7 18270952544539288082 +3052486 1 18040154011449782066 +3493558 16 9790965421512806641 +445580 102 18341051912319936743 +574716 61 15575007190514405855 +59444896 2 15374557763875753141 +6433294 58 18193271893017170722 +7987 15 18200891581669754487 +9709674 26 18411413973438590041 + +> +430.16 +9.54 +4.58 +1.72 +0.86 +3.2 +-0.38 +4.9 +1.69 +1.64 +-0.72 +-0.85 +0.26 +3.41 + +> +860.194 + +> +256 + +> +2 +5 +10 + +$$$$ +2366 + -OEChem-09031415243D + + 22 22 0 0 0 0 0 0 0999 V2000 + 3.3152 0.0165 0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0423 -1.1976 0.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9227 0.0275 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9452 0.0318 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4814 0.0158 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1293 1.2182 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2692 -0.0251 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4369 1.1724 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3144 -1.2025 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0481 -0.0571 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0811 0.8952 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0798 -0.8579 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7889 0.9246 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7703 -0.8426 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4512 -0.7993 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6436 2.1727 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1476 -0.9294 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2873 -0.0244 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1702 0.8540 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9785 2.0929 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7454 -2.1861 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0663 -0.1169 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 22 1 0 0 0 0 +M END +> +2366 + +> +0.6 + +> +2 +7 +9 +5 +3 +1 +4 +6 +8 + +> +15 +1 -0.9 +10 -0.15 +15 0.36 +16 0.15 +2 -0.62 +20 0.15 +21 0.15 +22 0.15 +3 0.14 +4 0.27 +5 0.17 +6 -0.15 +7 0.27 +8 -0.15 +9 0.16 + +> +3 + +> +4 +1 1 cation +1 1 donor +1 2 acceptor +6 2 5 6 8 9 10 rings + +> +10 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000093E00000002 + +> +15.6116 + +> +20.297 + +> +12716758 59 18412256259480160187 +12897270 3 18412541024496693400 +12932764 1 18409726261976619056 +13024252 1 17458628921573593555 +14325111 11 18336262358175313474 +14993402 34 18040428897772282077 +15775835 57 17749106651783862468 +20201158 50 17847063272442323030 +21061003 4 16845578646621443378 +21119208 17 18261111868067082428 +23552423 10 18188762993557782337 +528716 315 18335143110961900198 + +> +195.83 +6.28 +1.17 +0.84 +6.83 +0 +-0.02 +0.11 +1.97 +-0.99 +0.02 +0.26 +-0.01 +0.03 + +> +389.153 + +> +115.3 + +> +2 +5 +10 + +$$$$ +2356 + -OEChem-09031415243D + + 39 41 0 1 0 0 0 0 0999 V2000 + -1.1932 -1.0539 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2546 1.8505 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6001 1.7558 -1.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5358 0.5750 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3360 -2.6837 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6303 -2.1104 -1.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1036 3.0895 1.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1917 -1.4062 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6852 1.0371 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3679 0.8958 -1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6067 -0.3823 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.8490 0.5677 -1.3243 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4336 -0.2382 -0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5478 -1.4612 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7996 -0.0138 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0066 -2.2453 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0588 1.2164 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0525 2.1391 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8594 -0.8956 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3661 1.5658 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1630 -0.5450 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4159 0.6848 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5102 -2.3419 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9664 1.3895 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6178 -1.0531 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9311 -0.0330 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4539 -0.5517 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5670 -2.1249 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9708 -1.6401 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3636 -3.1155 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5260 1.4957 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0589 1.3597 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5712 2.5195 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3337 -3.2597 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4830 -2.5566 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6696 1.9200 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6449 -2.9676 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8561 -1.8212 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3164 -2.9859 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 21 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 20 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 23 39 1 0 0 0 0 +M END +> +2356 + +> +0.6 + +> +6 +32 +14 +22 +19 +47 +39 +17 +9 +56 +62 +55 +30 +15 +13 +42 +23 +68 +24 +48 +57 +70 +38 +31 +16 +18 +3 +34 +59 +29 +67 +21 +51 +50 +65 +5 +7 +37 +52 +69 +71 +20 +40 +41 +10 +53 +8 +12 +28 +25 +43 +54 +4 +33 +36 +63 +44 +58 +61 +27 +2 +26 +46 +35 +1 +60 +11 +66 +45 +49 +64 + +> +29 +1 -0.56 +10 0.28 +11 0.42 +12 0.28 +13 0.28 +14 0.28 +15 -0.14 +16 0.28 +17 0.09 +18 0.63 +19 0.08 +2 -0.43 +20 -0.15 +21 0.08 +22 0.08 +23 0.28 +3 -0.68 +31 0.4 +32 0.4 +33 0.15 +34 0.4 +35 0.45 +36 0.45 +4 -0.68 +5 -0.68 +6 -0.53 +7 -0.57 +8 -0.36 +9 -0.53 + +> +3 + +> +14 +1 1 acceptor +1 3 acceptor +1 3 donor +1 4 acceptor +1 4 donor +1 5 acceptor +1 5 donor +1 6 donor +1 7 acceptor +1 8 acceptor +1 9 donor +6 1 10 11 12 13 14 rings +6 15 17 19 20 21 22 rings +6 2 10 11 15 17 18 rings + +> +23 + +> +0 + +> +5 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000093400000006 + +> +81.5552 + +> +71.182 + +> +10759866 29 18259992591485159046 +10906281 52 18057611970865150564 +10967382 1 18272925055603799756 +1100329 8 16754094533299220451 +11796584 16 17823691976390123674 +12236239 1 16271928250460170077 +12403259 226 18336825411398224175 +12553582 1 18201445709986884836 +12633257 1 18270138854447503747 +12714826 92 17967538977880010595 +12788726 201 17911792479525917144 +13140716 1 18341054034054620314 +13224815 77 18131347505841419796 +13544653 18 18337955687523248703 +14115302 16 18187651241267918932 +14787075 74 18117842333508916794 +14790565 3 18054796354042794640 +15196674 1 18342451517628575340 +15219456 202 18411414020809655652 +15375358 24 18340195323920902108 +15653759 3 18260548939261501735 +16945 1 18272089336102923956 +17357779 13 18117545439747579823 +1813 80 17386293206759692751 +19049666 15 18409161104489122061 +200 152 17631716189053632725 +20645477 70 18131059403761904934 +20681677 274 18336261263307040146 +221490 88 18409450302038512022 +23175994 123 18271808999313632645 +23493267 7 18188197715574097337 +23526113 38 18339060662439024481 +23558518 356 17767412283488544564 +23559900 14 18335694997812802990 +26918003 58 18336537236346066454 +2748010 2 18342449387398721060 +5104073 3 18413106147893614242 +77492 1 16271927159375011533 +81228 2 17983866579318387456 +8809292 202 18336265652262443582 +9709674 26 18409158922308112804 + +> +420.51 +8.13 +2.88 +1.23 +2.78 +0.19 +0.06 +4 +-1.02 +-0.44 +-0.97 +-0.82 +-0.04 +1.77 + +> +916.211 + +> +227.1 + +> +2 +5 +10 + +$$$$ +2353 + -OEChem-09031415243D + + 43 47 0 0 0 0 0 0 0999 V2000 + -6.1547 0.0362 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0317 -2.0625 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2801 1.4610 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7974 -0.7744 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0959 1.2172 0.2729 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.6730 2.4499 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8850 2.5374 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5360 0.0317 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6986 1.2841 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0123 0.0533 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4465 1.2972 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2405 -1.1117 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2534 0.1867 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6376 -1.0458 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1000 1.3436 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7818 -1.1157 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8012 0.1699 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1603 -1.0251 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6552 0.2729 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4371 -2.1742 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4374 -0.8549 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2944 -1.3820 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8288 -2.0777 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5717 2.2905 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4476 -1.0075 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0316 3.3241 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9443 2.3849 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5812 2.6327 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4732 3.4223 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8542 2.2760 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2390 -2.0626 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6162 2.2839 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3240 -2.0847 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9807 -3.1393 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8304 -1.8184 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8875 -1.5397 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4302 -2.9613 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0023 3.2253 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6641 2.5247 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3027 1.8058 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2449 -2.0234 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1218 -0.2772 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5251 -0.8976 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 16 2 0 0 0 0 + 11 13 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 21 2 0 0 0 0 + 20 23 2 0 0 0 0 + 20 34 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 37 1 0 0 0 0 + 24 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 +M CHG 1 5 1 +M END +> +2353 + +> +0.6 + +> +1 +2 + +> +28 +1 -0.36 +11 0.21 +12 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 0.08 +19 0.08 +2 -0.36 +20 -0.15 +21 0.08 +22 0.56 +23 -0.15 +24 0.28 +25 0.28 +3 -0.36 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +37 0.15 +4 -0.36 +5 -0.21 +6 0.49 +7 0.14 +8 0.36 +9 -0.14 + +> +3 + +> +9 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +5 1 2 17 18 22 rings +6 13 14 19 20 21 23 rings +6 5 6 7 8 9 10 rings +6 5 8 11 12 13 14 rings +6 9 10 15 16 17 18 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000093100000001 + +> +99.9502 + +> +45.913 + +> +10 15 18342444964468409130 +10835480 77 18410003343445223381 +10906281 52 18267043767943534737 +11578080 2 16808121407936261031 +11719270 70 18342171155513066086 +11963148 33 18411411830309101150 +12107183 9 17617378381259765850 +12166972 35 17821731645656918332 +12236239 1 17822010883008089802 +12403260 363 18334577906778623304 +12516196 113 18131068238488390363 +13288520 33 18410293601787491197 +13402501 40 18411982468522084955 +13544653 18 18409175419731242113 +13685833 64 18336551603407583531 +13862211 1 18412260657764249207 +14341114 176 18410862074936992815 +14787075 74 18336547213180548803 +15196674 1 18411420600863245597 +15352361 1 18411420613995963383 +15927050 60 17479735361439718828 +15961568 22 17676773175339546252 +17349148 13 18041002830030970924 +17492 89 18196653999653797094 +17844677 252 18409174294117787077 +1813 80 17603307059534533365 +18681886 176 18411979157703199426 +200 152 18060135410206396465 +20028762 73 18342455941725166742 +21033648 29 17202182067489349195 +21130935 74 18272087133318035818 +21236236 1 18342458093872520833 +21267235 1 18341337721240266126 +21315763 129 18334856087256922716 +21792934 111 18342448236600894977 +221490 88 18340772537872039942 +22149856 69 18270414866341501377 +23402539 116 18333728000873914943 +23522609 53 18125471758880020745 +23559900 14 18339917108977310768 +239999 70 18271813397924886782 +2871803 45 18335701624230032963 +3004659 81 18260547823034156952 +314194 84 18201998858993910615 +329604 57 18410858758821502056 +350125 39 18411699885839242940 +4073 2 18114187474895478851 +4214541 1 18338517443676163205 +4325135 7 18408325514127506668 +5104073 3 18271805657702255616 +5283173 99 18187921725661189477 +59755656 215 18410014308190612558 +67856867 119 18334857229950429428 +7495541 125 18060133262907488480 +9709674 26 18126289644700087990 + +> +486.03 +14.51 +2.56 +0.74 +1.61 +0.77 +-0.03 +-5.18 +-0.88 +-0.37 +0.18 +-0.48 +0.03 +0.06 + +> +1101.711 + +> +254.8 + +> +2 +5 +10 + +$$$$ +2343 + -OEChem-09031415243D + + 40 42 0 0 0 0 0 0 0999 V2000 + 4.4139 3.1040 0.6416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2871 -2.2547 -0.1769 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8381 0.5942 -0.8168 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0164 -0.2354 0.2351 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1664 -2.4158 -1.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9964 -3.2403 0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9844 -0.3918 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1751 1.9867 -1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2157 0.2304 1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1978 -2.0369 0.4553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 0.0587 0.5619 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1678 -0.7433 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5342 0.3273 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4831 -0.6626 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1891 0.5243 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5423 -0.9101 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2607 1.5123 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5795 1.6108 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9475 -0.8301 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5893 -0.2306 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7308 0.2368 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4536 -0.6887 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0481 1.5881 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5122 -0.2551 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1066 2.0217 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8386 1.1001 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9398 -1.5246 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1753 1.0546 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7894 2.3633 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9751 -0.1465 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2687 -1.8237 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5011 0.4164 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7960 -1.2411 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1199 -0.8744 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2478 0.7514 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2076 -1.7464 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4842 2.3150 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0820 -0.9726 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3608 3.0769 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6626 1.4377 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 6 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 8 2 0 0 0 0 + 3 11 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 20 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 17 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 18 2 0 0 0 0 + 16 19 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 29 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 36 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 37 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 38 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 39 1 0 0 0 0 + 26 40 1 0 0 0 0 +M END +> +2343 + +> +0.8 + +> +2 +48 +29 +49 +26 +10 +50 +52 +3 +47 +27 +25 +5 +24 +12 +23 +6 +8 +51 +18 +7 +34 +54 +21 +9 +53 +42 +28 +46 +1 +39 +33 +19 +38 +4 +13 +22 +32 +20 +31 +17 +44 +45 +43 +35 +15 +30 +14 +41 +36 +37 +40 +11 +16 + +> +36 +1 -0.18 +10 -0.64 +11 -0.98 +12 -0.01 +13 0.1 +14 -0.15 +15 -0.01 +16 0.44 +17 -0.15 +18 0.18 +19 0.29 +2 1.5 +20 0.37 +21 -0.14 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 0.15 +28 0.4 +29 0.15 +3 1.45 +34 0.42 +35 0.42 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.46 +40 0.15 +5 -0.65 +6 -0.65 +7 -0.65 +8 -0.65 +9 -0.55 + +> +5.2 + +> +10 +1 10 donor +1 11 donor +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 donor +6 12 13 14 15 17 18 rings +6 2 9 10 12 13 16 rings +6 21 22 23 24 25 26 rings + +> +26 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000092700000002 + +> +46.5671 + +> +50.83 + +> +10595046 47 18342733002102250521 +10693767 8 17631743643012590646 +10763959 59 18259990404682718956 +11386260 185 18130517413803600732 +11719270 70 18343015567310389522 +12516196 113 9151177558067196425 +12730499 353 18409453591899487427 +12778500 126 16732698338308590704 +12838862 33 18272932748575886112 +13668630 136 15626215832872444853 +13685833 64 11167941364110717331 +13690498 29 17630878512530479791 +13782708 43 12679185977105177561 +13968360 50 18202002101457492110 +14251757 52 17240488056638533884 +14341114 176 11097851883128233283 +14528608 73 18413384333468519043 +14681490 219 18271805692732731569 +14931854 50 18201447964565458536 +15003188 100 18342177803510185801 +15142383 8 18040152942593704000 +15183329 4 18131070412090216193 +15348495 7 8934705722609190677 +15461852 350 15791730845930400035 +15475509 35 12966852265411591518 +15475509 84 12396569716258476863 +15510800 12 11959732719898026301 +15961568 22 18186518783484696213 +18335252 114 18412261723111226684 +190975 80 10015578402668209529 +20567600 254 18187364341879557403 +20721686 124 18334288730425261795 +21033648 29 18262234555581507016 +21344244 246 17560533798299107254 +21521239 73 17275112712794394110 +21637258 2 14117802388265846579 +21859007 373 18336255808720251528 +221357 26 18273497862038095808 +23576562 1 18195253440930504132 +2838139 119 18408882962491539641 +335352 9 18342464751419534628 +4073 2 18113340804515232635 +465052 167 9943805582152139474 +474113 269 18267868286270812990 +504579 68 17632857500231671337 +59755656 215 18410013217089005913 +8863177 126 10663811993131542913 +999808 66 11815897864669616229 + +> +510.07 +21.73 +2.66 +1.35 +28.45 +0.22 +-0.23 +-12.09 +-9.36 +-2.39 +0.05 +0.06 +0.15 +0.9 + +> +1050.343 + +> +293.2 + +> +2 +5 +10 + +$$$$ +2333 + -OEChem-09031415243D + + 34 36 0 0 0 0 0 0 0999 V2000 + 3.9515 -0.4876 2.7594 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7445 0.1490 -2.9447 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5850 -0.0255 0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3554 2.7104 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9162 -0.5951 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4278 0.6146 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4676 -0.7961 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7356 1.0313 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8155 -1.1398 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3663 2.3489 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2812 1.4744 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5147 -1.8190 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1038 0.9219 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2904 -2.4438 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6733 3.0441 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9621 -3.1408 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3257 -3.4450 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6687 0.8135 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7557 0.5462 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0480 0.0315 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9612 0.2990 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6508 -0.0920 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3075 2.2322 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7419 3.0046 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5526 -1.6419 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3496 -2.6719 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7557 3.2178 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1547 4.0103 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3441 2.4339 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2359 -3.9415 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6432 -4.4796 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1196 1.1224 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 0.6485 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2348 -0.8110 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 22 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 10 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 33 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 22 2 0 0 0 0 +M END +> +2333 + +> +0.6 + +> +1 +12 +15 +7 +17 +5 +4 +16 +6 +14 +13 +8 +2 +11 +3 +10 +9 + +> +27 +1 -0.11 +10 0.18 +11 0.57 +12 -0.15 +13 0.09 +14 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.11 +20 0.11 +21 0.11 +22 0.08 +25 0.15 +26 0.15 +3 -0.28 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.45 +4 -0.57 +5 -0.53 +6 -0.09 +8 -0.04 +9 0.14 + +> +3 + +> +9 +1 1 hydrophobe +1 15 hydrophobe +1 2 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 donor +5 3 6 7 8 9 rings +6 13 18 19 20 21 22 rings +6 7 9 12 14 16 17 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +0000091D00000001 + +> +50.4936 + +> +45.773 + +> +10062212 137 18113892745485831043 +10319926 262 18127100105914820650 +10366900 7 17275103886826491640 +11582403 64 16910824641598069392 +11725454 13 17128418027094580896 +12160290 23 18341335565324809211 +12236239 1 17894352163883575536 +12346177 29 18272360980089216181 +12403259 327 17913175755933035336 +12500047 106 18340482279397130024 +12553582 1 18194409020184614403 +12714826 92 18268169688861081147 +12788726 201 18189623906894094963 +13140716 1 18124316262484624299 +13726171 33 18196681637831754200 +14178342 30 18338218445275232786 +14223421 5 17983568899255950576 +15042514 8 18337959016845908019 +15842332 3 17822010934421025374 +16752209 62 18409727374368055471 +16945 1 18339923822427789339 +17804303 29 18271250529153395899 +20511986 3 17822278090235747180 +20600515 1 18272934886600019240 +20642791 178 17328891801861317884 +20905425 154 18200042741640284830 +212916 134 18198046002701321937 +22907989 373 18187925127464835269 +23184049 29 18124027090404201521 +2334 1 17691686014850039779 +23419403 2 13610536269615945023 +23557571 272 18131072662278571800 +23559900 14 18201721705107623500 +23598288 3 18114197336250893417 +23598291 2 17749396987520646220 +314173 41 17472704001749501739 +465052 167 17970371384737927571 +5385378 56 17908425758527891825 +57527295 17 16843051797049686756 +59755656 215 18272093752083476871 +602551 16 18413666911982916506 +77492 1 17822010917230756136 +81228 2 18196935698247687099 +90525 40 18187647964234349233 +9709674 26 18131640005888455222 +9862522 239 17897993656269340317 + +> +447.03 +8.21 +3.34 +1.92 +3.99 +1.16 +0.28 +-0.44 +0.17 +-5.53 +0.4 +4.06 +-0.09 +-0.63 + +> +958.884 + +> +256.5 + +> +2 +5 +10 + +$$$$ +2327 + -OEChem-09031415243D + + 33 33 0 1 0 0 0 0 0999 V2000 + 1.4238 -1.8277 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4670 0.1872 -1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0585 -2.0412 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8107 -1.1184 -0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5298 0.2437 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7707 0.6937 -0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0756 0.8841 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4400 -0.2558 1.7817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1345 0.6931 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5724 0.5547 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4004 0.2784 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1483 -0.7024 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0266 -0.0802 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3055 1.7046 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5283 -0.3340 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4815 -0.8119 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6385 1.5952 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2265 0.3370 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1278 -0.1143 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0233 1.6223 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5118 1.3688 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5486 1.4778 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8579 2.6900 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2982 1.7337 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5057 -0.0722 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4644 -1.4264 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2072 2.4983 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6692 0.1252 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3178 -1.2677 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9957 -2.6018 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6619 -0.1604 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9821 -1.9201 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8838 1.1389 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 30 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 18 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 16 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 27 1 0 0 0 0 +M END +> +2327 + +> +0.8 + +> +1 +43 +26 +17 +19 +82 +56 +58 +46 +48 +86 +89 +6 +7 +54 +85 +61 +95 +4 +69 +15 +27 +59 +13 +64 +36 +45 +91 +31 +55 +83 +60 +22 +57 +50 +11 +20 +10 +80 +42 +5 +2 +63 +3 +75 +96 +18 +14 +76 +53 +92 +12 +29 +8 +30 +37 +72 +68 +73 +52 +51 +93 +25 +62 +78 +32 +34 +87 +66 +49 +98 +38 +39 +81 +65 +67 +99 +90 +74 +33 +97 +9 +70 +84 +24 +28 +79 +88 +94 +21 +71 +16 +47 +77 +35 +23 +41 +44 +40 + +> +28 +1 -0.53 +10 -0.14 +11 0.33 +12 0.08 +13 0.57 +14 -0.15 +15 0.28 +16 0.08 +17 -0.15 +18 0.08 +2 -0.68 +22 0.36 +23 0.15 +24 0.37 +27 0.15 +28 0.36 +29 0.36 +3 -0.53 +30 0.45 +31 0.4 +32 0.45 +33 0.45 +4 -0.57 +5 -0.53 +6 -0.64 +7 -0.42 +8 -0.99 +9 0.41 + +> +6 + +> +11 +1 1 donor +1 2 acceptor +1 2 donor +1 3 donor +1 4 acceptor +1 5 donor +1 6 donor +1 7 donor +1 8 cation +1 8 donor +6 10 12 14 16 17 18 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +38 + +> +0000091700000001 + +> +32.7592 + +> +57.327 + +> +10912923 1 17489872652483647537 +11287383 113 17385449850954774320 +11471102 20 18409448089792848504 +12107183 9 17624427372154716777 +12236239 1 17703796911733107488 +12507557 5 10303814280904902131 +12596602 18 16200430281902424883 +128620 24 16225765224740094785 +13760787 5 18343304769048764409 +13836976 161 18410578409574382462 +14573314 32 18040710342990430301 +14576447 43 18343866602468788348 +15188451 53 14332829531531401421 +15242433 33 18342176678291817471 +15375358 24 17676202490138578025 +15477762 27 18411703158567282256 +17834072 33 18131066069593176901 +19489759 90 15195571191431226761 +200 152 18272369763397719273 +20281475 54 18202278117529970099 +20645477 70 18410288090806672639 +22289505 5 18041270011198765692 +23402539 116 15285356249397035203 +23402655 69 18408603647530035332 +23557571 272 17095234796312070349 +23559900 14 18269268122394453096 +23596394 208 17968086482899056791 +2871803 45 18260544493991455856 +29717793 49 17847063276637284517 +3060560 45 18334294279964956910 +42 15 12031790275064456777 +42630746 31 18343297102869939688 +465052 167 17846781836083265159 +522135 26 18413106165057625864 +5281201 14 18113618958653794940 +542803 24 12829489238234117277 +573450 72 16988846068889181369 +77779 3 18411139134423800057 + +> +326.14 +12.91 +1.52 +1.03 +10.16 +0.31 +0.04 +0.99 +-2.97 +-1.9 +0.05 +1.36 +0.01 +-0.16 + +> +671.204 + +> +186.9 + +> +2 +5 +10 + +$$$$ +2318 + -OEChem-09031415243D + + 45 46 0 1 0 0 0 0 0999 V2000 + 0.0702 -3.8384 0.6074 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6210 -1.8800 1.3592 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9478 -3.0182 2.3451 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1638 2.1956 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0927 2.8376 0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6393 2.2472 0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0096 2.2475 -0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7402 0.9777 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0629 -0.3034 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7008 3.5291 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9013 3.3948 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1088 -0.8737 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4084 -0.8859 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5195 3.3968 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4838 -2.0576 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7836 -2.0697 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8213 -2.6556 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4554 -2.6850 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4539 2.0427 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0104 0.7546 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3131 0.4290 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2075 -0.0771 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8360 -0.7812 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7304 -1.2875 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0447 -1.6394 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9860 2.2333 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7691 0.9837 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8449 0.9857 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6529 2.2611 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7815 3.4507 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5578 3.7113 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3749 4.4119 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3417 4.3501 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8606 3.3541 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8479 -0.4134 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1549 -0.4358 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0644 4.2571 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5135 3.4649 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0458 -2.5347 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3451 -3.5774 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9428 1.0851 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1799 0.1556 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8591 -1.0556 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1136 -1.9571 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4514 -2.5822 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 18 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 42 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 43 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 45 1 0 0 0 0 +M END +> +2318 + +> +1 + +> +5 +29 +217 +294 +7 +196 +176 +236 +170 +189 +38 +163 +165 +232 +264 +72 +332 +82 +156 +126 +135 +75 +207 +408 +40 +39 +446 +372 +218 +21 +325 +448 +416 +376 +119 +387 +105 +55 +227 +91 +74 +330 +66 +214 +100 +386 +151 +160 +120 +179 +331 +289 +194 +133 +253 +247 +371 +182 +255 +382 +336 +276 +430 +63 +230 +175 +429 +373 +244 +377 +257 +19 +324 +8 +292 +410 +209 +210 +246 +438 +447 +313 +414 +25 +370 +254 +273 +124 +310 +110 +159 +157 +164 +106 +441 +356 +389 +152 +251 +26 +318 +93 +277 +335 +321 +193 +353 +50 +153 +13 +354 +198 +327 +283 +178 +242 +375 +391 +260 +85 +203 +223 +215 +183 +107 +269 +31 +328 +282 +149 +219 +121 +12 +123 +439 +369 +142 +240 +118 +404 +388 +306 +92 +167 +1 +280 +155 +158 +425 +437 +16 +392 +427 +140 +281 +293 +132 +122 +444 +101 +139 +384 +350 +278 +71 +211 +322 +53 +405 +367 +166 +130 +366 +36 +88 +252 +186 +275 +383 +221 +195 +34 +357 +287 +67 +148 +141 +109 +202 +226 +412 +398 +329 +187 +326 +421 +95 +81 +103 +443 +397 +298 +344 +83 +307 +337 +343 +190 +341 +345 +270 +154 +206 +44 +316 +258 +45 +65 +200 +434 +229 +365 +359 +317 +312 +302 +285 +15 +440 +185 +295 +423 +79 +402 +6 +432 +314 +265 +323 +433 +346 +288 +399 +311 +420 +197 +243 +415 +268 +69 +409 +267 +417 +56 +125 +33 +168 +49 +422 +137 +4 +250 +169 +231 +171 +300 +47 +20 +406 +145 +445 +201 +338 +27 +411 +266 +192 +14 +220 +436 +419 +245 +134 +52 +43 +249 +431 +234 +368 +238 +272 +68 +274 +24 +308 +41 +319 +225 +177 +358 +89 +347 +291 +333 +355 +199 +3 +213 +339 +97 +248 +42 +237 +271 +297 +403 +262 +380 +235 +290 +233 +396 +320 +364 +174 +239 +94 +48 +115 +379 +299 +181 +146 +360 +114 +32 +144 +9 +351 +138 +428 +241 +418 +61 +315 +98 +363 +87 +147 +401 +11 +30 +80 +390 +256 +393 +188 +78 +23 +259 +150 +349 +77 +51 +305 +57 +161 +304 +58 +86 +191 +413 +18 +128 +162 +116 +340 +303 +301 +442 +449 +117 +111 +60 +54 +35 +127 +309 +381 +17 +172 +96 +10 +76 +395 +216 +84 +136 +104 +143 +46 +131 +342 +28 +407 +108 +205 +374 +129 +334 +173 +113 +64 +70 +348 +2 +222 +228 +184 +435 +424 +73 +204 +352 +112 +362 +22 +59 +385 +284 +62 +296 +37 +378 +361 +279 +180 +224 +261 +99 +400 +263 +102 +208 +212 +286 +394 +426 +90 + +> +34 +1 -0.34 +11 0.27 +12 -0.15 +13 -0.15 +14 0.28 +15 -0.14 +16 -0.15 +17 -0.15 +18 1.16 +19 0.63 +2 -0.34 +20 0.09 +21 -0.15 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +29 0.36 +3 -0.34 +35 0.15 +36 0.15 +39 0.15 +4 -0.43 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +5 -0.57 +6 -0.9 +7 0.27 +8 0.14 +9 -0.14 + +> +9 + +> +5 +1 5 acceptor +1 6 cation +1 6 donor +6 20 21 22 23 24 25 rings +6 9 12 13 15 16 17 rings + +> +25 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000090E00000005 + +> +50.7319 + +> +25.372 + +> +10693767 8 17770476932498381575 +10764073 3 17977709456496062803 +1100329 8 16392404659909244305 +11578080 2 16485822852944549338 +12156800 1 16409228566909884541 +12539773 59 16266316527832856615 +12553582 1 17977675534374885509 +13122387 1 17690282607946679276 +13402501 40 18270967812873394004 +1361 2 15747247143031682231 +14114211 68 17540575359534680135 +14251751 93 18340205194124792349 +14251757 17 17771636654549609910 +14251757 5 18263950807448696518 +14765038 42 18056780744659890696 +14931854 50 18337670806552869165 +15322534 239 18192159196198479046 +17859628 97 18265337214081013761 +19930381 70 17404294595697684351 +20600515 1 17317017441517458268 +21141583 151 18270122305774955424 +23558518 356 18337672026413731997 +23559900 14 18271798086034439744 +3298306 158 18046908169619279221 +445580 42 18113903792516256354 +5309563 4 17257940819043038855 +57091435 65 17759808035343058139 +57527585 103 17753332268464753243 +58250162 1 18122329195311092552 +7226269 152 18334289847769931210 +9709674 26 18268710683047375156 + +> +475.95 +8.08 +5.2 +1.36 +5.34 +1.49 +0.19 +1.54 +-1.88 +-2.6 +1.11 +-0.29 +-1.39 +0.23 + +> +1001.846 + +> +268.7 + +> +2 +5 +10 + +$$$$ +2315 + -OEChem-09031415243D + + 41 43 0 1 0 0 0 0 0999 V2000 + -0.3624 -2.7842 0.0617 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4629 -0.4159 -0.4424 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 3.3031 0.6950 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0348 2.1233 1.2521 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6081 2.4991 -0.8468 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3709 -3.8311 0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7624 -2.9262 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1659 0.6741 0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8704 -1.7923 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7068 -2.3659 1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3449 0.0540 0.8261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4519 -0.1290 -2.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3100 -1.0292 0.8258 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5951 -1.3080 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0071 -0.0926 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1545 -0.9877 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9603 -1.4097 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8286 1.0359 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7593 -0.2727 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1943 0.9507 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2003 0.0919 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0180 2.1949 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4534 -0.1997 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8988 1.3654 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4231 0.8012 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8685 2.3663 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1306 2.0842 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9596 -0.8762 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7106 -2.6981 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6848 0.9880 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6582 -1.9520 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5330 -0.8412 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3830 -2.3702 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3929 1.9954 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6909 -1.1949 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9205 1.5966 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8417 0.7604 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6397 -0.9255 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4057 0.5818 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6410 3.3651 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8856 2.8636 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 7 2 0 0 0 0 + 1 10 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 9 2 0 0 0 0 + 2 12 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 22 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 37 1 0 0 0 0 + 12 38 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 35 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 36 1 0 0 0 0 + 25 27 2 0 0 0 0 + 25 39 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 40 1 0 0 0 0 + 27 41 1 0 0 0 0 +M END +> +2315 + +> +0.8 + +> +1 +2 +4 +7 +6 +3 +8 +9 +10 +5 + +> +38 +1 1.45 +10 -0.91 +11 -0.87 +12 -0.98 +13 0.72 +14 -0.01 +15 0.1 +16 0.14 +17 -0.15 +18 -0.15 +19 -0.01 +2 1.45 +20 -0.14 +21 -0.14 +22 1.16 +23 -0.15 +24 -0.15 +25 -0.15 +26 -0.15 +27 -0.15 +29 0.42 +3 -0.34 +30 0.4 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.42 +38 0.42 +39 0.15 +4 -0.34 +40 0.15 +41 0.15 +5 -0.34 +6 -0.65 +7 -0.65 +8 -0.65 +9 -0.65 + +> +4.6 + +> +11 +1 10 donor +1 11 cation +1 11 donor +1 12 donor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 acceptor +6 1 10 11 13 14 15 rings +6 14 15 17 18 19 20 rings +6 21 23 24 25 26 27 rings + +> +27 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000090B00000001 + +> +52.9636 + +> +55.898 + +> +10411042 1 17545880430320570523 +10693767 8 17916022343787285798 +11578080 2 18262525930668909892 +11595378 159 15864059936918293605 +11796584 16 12607398880640451509 +12403259 415 18410300241511544963 +12596602 18 14634880755526890445 +12730499 353 18335989684061567131 +12769317 202 18338786819983163241 +13402501 40 18335700516440018893 +13540713 4 18055363680730569626 +13944108 23 17978230457282584565 +14790565 3 18409451388523365269 +15099037 51 18412545400957994454 +15183329 4 18272655597660759537 +1601671 61 18335699390815208623 +18335252 114 18268701728404449877 +20715895 44 18341607135811789800 +21033648 29 18337950194228545880 +21279426 13 18338798905583122054 +21307412 95 17844835645211580422 +21709351 56 18341603794659341535 +21859007 373 18335970996390284896 +221357 26 18341609287870180965 +22393880 68 18343016701223576911 +23559900 14 18273215326868750498 +2838139 119 18410285887905038503 +314194 84 8142074356717996785 +3178227 256 18337399248819239931 +3298306 158 18411139117170259783 +335352 9 18410856547435662286 +350125 39 18336827502630682892 +38695281 34 18201718419115348791 +474 4 18411135814783027259 +495365 180 17632007658988693456 +5104073 3 18114745911729341729 +5283173 99 18269833267065333571 +59755656 215 18338801108890782359 +6138700 20 18267305331310144350 +633830 44 18341602746376110911 +7808743 9 18190738841702061809 + +> +503.1 +13.15 +3.52 +1.07 +10.75 +0.87 +-0.28 +-8.06 +-2.29 +-1.09 +0.31 +-0.57 +0.01 +1.08 + +> +1071.81 + +> +281.4 + +> +2 +5 +10 + +$$$$ +2310 + -OEChem-09031415243D + + 24 24 0 0 0 0 0 0 0999 V2000 + 2.4239 1.8527 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2476 -2.5977 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8047 -0.3644 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9084 0.3527 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1318 1.3638 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5052 -1.0460 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2824 0.7122 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0246 0.3930 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5499 0.9945 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9114 -1.4213 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3487 -0.2396 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0789 2.3592 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0992 1.4440 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5805 -1.1183 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1477 -1.8208 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2468 0.6798 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5608 1.7377 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4970 1.3222 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5973 -0.4503 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0419 0.3444 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1666 -1.2792 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5130 -0.1833 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3043 0.0354 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7625 -0.6161 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 10 2 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 +M END +> +2310 + +> +0.4 + +> +5 +6 +1 +3 +4 +2 + +> +8 +1 -0.57 +10 0.57 +2 -0.57 +24 0.37 +3 -0.49 +5 0.06 +6 0.06 +9 0.57 + +> +1.8 + +> +5 +1 1 acceptor +1 11 hydrophobe +1 2 acceptor +1 3 donor +6 3 4 5 6 9 10 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000090600000005 + +> +26.0906 + +> +25.371 + +> +1 1 18410008866323974140 +12138202 97 17313669359980898579 +12897270 3 18409164411603494589 +137420 1 12940229721242403437 +14128692 85 18201148837462942103 +14817 1 15952111907540638810 +15219459 28 17677625317998269819 +16945 1 18411130303817792351 +19021347 11 18410569625970798343 +20645477 70 18339353086015516207 +20653091 64 18198910218624235450 +21040471 1 18193838373628407420 +21922407 69 17774174395994879339 +23211744 41 17604133909284513717 +23552333 60 18202563947513770275 +23552423 10 18339923714779274407 +241688 4 17690559680608149058 +2748010 2 18265060308711622590 +29004967 10 18334859372785279425 +5084963 1 18202566155042629216 +528862 383 18409157814243642347 +528886 8 18265604558351121677 + +> +209.66 +3.47 +1.98 +0.91 +1.93 +0.84 +0.34 +-0.53 +-0.21 +-1.51 +-0.12 +0.33 +-0.12 +-0.02 + +> +421.559 + +> +123.1 + +> +2 +5 +10 + +$$$$ +2284 + -OEChem-09031415243D + + 26 26 0 1 0 0 0 0 0999 V2000 + -4.5473 0.3707 0.2496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0613 2.7033 0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5426 1.8841 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0222 -2.5594 0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3176 -0.8066 -0.2448 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1730 -0.5082 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1482 0.3415 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6133 -2.1882 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0319 -1.0015 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6108 0.2456 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8921 1.6944 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3948 -0.7277 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9738 0.5194 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8658 0.0326 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5656 -0.8486 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0365 0.3970 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2144 0.1495 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0300 -2.9637 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2996 -2.2049 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6725 -1.5948 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0297 0.6176 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 -1.9245 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3597 -2.4518 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0783 -1.1136 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3283 1.1066 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8787 3.5802 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 9 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 21 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 25 1 0 0 0 0 +M END +> +2284 + +> +0.6 + +> +2 +17 +19 +10 +16 +14 +8 +18 +13 +3 +4 +15 +20 +21 +11 +5 +1 +12 +9 +6 +7 + +> +21 +1 -0.18 +10 -0.15 +11 0.66 +12 -0.15 +13 -0.15 +14 0.18 +2 -0.65 +20 0.15 +21 0.15 +22 0.36 +23 0.36 +24 0.15 +25 0.15 +26 0.5 +3 -0.57 +4 -0.99 +5 0.14 +6 -0.14 +7 0.06 +8 0.27 +9 -0.15 + +> +4 + +> +6 +1 2 acceptor +1 3 acceptor +1 4 cation +1 4 donor +3 2 3 11 anion +6 6 9 10 12 13 14 rings + +> +14 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000008EC00000002 + +> +30.1731 + +> +30.504 + +> +11031198 65 18261404389473032853 +12326174 3 17968363607300698338 +13538477 17 18060414742221539623 +14289901 80 18261122923771877435 +15775835 57 18270967975982060573 +16945 1 18411127052401013598 +17357990 137 17702408185433880377 +18186145 218 17749104457746384705 +19026448 4 17967534563128481435 +19765921 60 17913207838764028137 +20339313 130 18339646616247994986 +20559304 39 18271810090124322195 +20645476 183 18201720695347379631 +20671657 1 18412549829063599198 +21041028 32 18266740173373858584 +21296965 67 18046343037690271250 +21501502 16 18271801371979469487 +21524375 3 18055074517271892620 +2255824 54 18410296899811126374 +22854114 111 18340488966809052441 +23419403 2 17552876738797768872 +23552423 10 18342733052713819967 +23557571 272 15482394157875624961 +23598291 2 18055933008013956955 +2748010 2 18049421670405942518 +305870 269 18338793549970121136 +3286 77 18041000583842534227 +6049 1 17749382625355684791 +6992083 37 17913492341682210851 +7364860 26 18413670210196072178 +81228 2 17398394131224610010 + +> +273.26 +5.55 +2.36 +1.08 +4.97 +0.31 +0.16 +-0.01 +-0.52 +-3.22 +-0.04 +0.15 +0.15 +-0.72 + +> +552.039 + +> +160.8 + +> +2 +5 +10 + +$$$$ +2230 + -OEChem-09031415243D + + 24 24 0 1 0 0 0 0 0999 V2000 + 2.1139 -0.8960 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3883 1.1647 -0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9925 -0.6669 -0.3798 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.5257 0.3879 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5636 -0.9044 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8084 1.7206 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2413 0.3621 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3205 1.5713 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7584 -1.9034 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6988 0.2848 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5271 -1.1207 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4165 0.1091 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5968 0.5339 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1643 -1.5449 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4455 -1.4401 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0323 2.4138 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1915 2.1728 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2743 2.4794 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3750 -2.6745 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8070 -1.7394 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7255 -2.2947 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8837 -1.1306 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7271 -2.0967 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0468 -0.3526 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 +M END +> +2230 + +> +0.6 + +> +1 +4 +6 +2 +3 +5 + +> +12 +1 -0.43 +10 0.71 +11 0.28 +18 0.15 +2 -0.57 +3 -0.81 +4 0.27 +5 0.41 +6 0.14 +7 -0.12 +8 -0.29 +9 0.27 + +> +2.8 + +> +3 +1 2 acceptor +1 3 cation +6 3 4 5 6 7 8 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000008B600000001 + +> +18.295 + +> +15.223 + +> +11769659 78 18335414673312483634 +12932764 1 18410023138590294060 +13380535 76 18127408956496110207 +14128692 85 18408323280892036492 +14325111 11 18410295791783183088 +16945 1 18268718211950841877 +20871998 184 18131630080034560703 +21040471 1 18126572219294012089 +21501502 16 18411422829745615360 +22445834 79 18189053097034295562 +23402539 116 18129367216939184245 +23463225 33 18410013208520274294 +23552423 10 18260831513881682950 +2748010 2 18341045315297448061 +3248919 1 17560806498029461420 +369184 2 18412262822237790937 +75552 356 18341609261646215850 +8030462 33 18261683665521303636 + +> +209.66 +4.84 +1.9 +0.69 +2.61 +0.03 +-0.01 +1.89 +-0.33 +-0.95 +0.04 +0.03 +-0.02 +-0.57 + +> +416.51 + +> +125.7 + +> +2 +5 +10 + +$$$$ +2227 + -OEChem-09031415243D + + 28 27 0 0 0 0 0 0 0999 V2000 + 2.5796 -0.2815 0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5940 0.2925 -0.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7107 -1.1801 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5093 1.0666 -0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7430 1.1326 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4752 -1.1124 0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2880 0.5411 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2891 -0.4664 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7338 0.9110 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7162 -0.8783 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8489 -0.1098 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8529 0.0847 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2336 0.1176 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3137 1.4573 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2676 -0.0279 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3316 -1.3693 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7836 1.3569 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0646 1.6580 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7289 -1.3407 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0467 -1.6226 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3722 -2.1161 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7066 -1.0668 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5138 1.0813 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0252 1.9539 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4339 2.0800 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7310 0.9914 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4750 -1.1554 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9664 -1.9878 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 11 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 11 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 +M END +> +2227 + +> +0.6 + +> +1 +23 +89 +2 +102 +6 +38 +80 +12 +101 +83 +59 +14 +75 +72 +106 +45 +36 +53 +77 +3 +97 +73 +17 +52 +103 +48 +79 +21 +71 +4 +88 +49 +95 +61 +99 +51 +84 +11 +5 +86 +40 +93 +69 +43 +20 +65 +70 +39 +98 +57 +63 +42 +108 +29 +32 +100 +34 +33 +68 +60 +81 +16 +24 +90 +96 +22 +15 +85 +10 +35 +67 +76 +19 +91 +58 +62 +56 +92 +64 +55 +66 +50 +9 +7 +82 +54 +8 +107 +104 +78 +105 +44 +47 +25 +37 +26 +74 +41 +46 +27 +30 +18 +28 +94 +13 +87 +31 + +> +18 +1 -0.7 +10 0.25 +11 0.55 +12 0.55 +2 -0.7 +21 0.4 +22 0.4 +23 0.4 +24 0.4 +25 0.4 +26 0.4 +27 0.4 +28 0.4 +3 -0.85 +4 -0.85 +5 -0.85 +6 -0.85 +9 0.25 + +> +5 + +> +6 +1 3 donor +1 4 donor +1 5 donor +1 6 donor +4 1 3 4 11 cation +4 2 5 6 12 cation + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000008B300000001 + +> +28.4366 + +> +30.56 + +> +10680689 15 16805322184918683231 +11062470 55 12319739171886299407 +11401426 45 16200428061620356849 +124424 183 18130785668331981361 +13675066 3 18201716275382699131 +13690532 89 18343021086110606514 +14123238 8 18335421295988309460 +15242433 33 18412546531109107582 +17834072 33 18338517555186830140 +17834072 8 18342176630968023708 +17834076 25 14764633027202966340 +18342897 14 18343021090479576225 +190213 19 16805322201581639694 +20645477 70 18411983534011643078 +20719005 15 18410855464650079842 +22485316 2 18413105087068346314 +23402539 116 17346591963842686133 +42 15 18409449176213865494 +42788 4 18410292514474995533 +522135 26 18410292510834084508 +6430166 295 18343299249810034661 +77779 3 18335421300246366373 + +> +217.07 +11.04 +1.15 +0.64 +0.04 +0.01 +-0.01 +0.12 +0.19 +-0.02 +0.01 +0.01 +0 +-0.02 + +> +405.905 + +> +130.1 + +> +2 +5 +10 + +$$$$ +2206 + -OEChem-09031415243D + + 26 27 0 1 0 0 0 0 0999 V2000 + -0.7476 2.5568 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4496 0.1996 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3788 -0.8522 -0.0876 N 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6144 -0.2849 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9505 0.0131 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1459 1.4035 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5643 1.0522 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2670 -1.9401 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8420 -1.1100 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8282 1.0486 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4658 -1.2075 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2065 0.8655 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8442 -1.3906 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7145 -0.3540 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3572 1.7548 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2360 -2.1966 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7694 -1.6711 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7408 -2.8444 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6932 -1.8535 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0945 -1.6335 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7033 -0.4944 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4738 2.0021 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8226 -2.0261 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8849 1.6701 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2402 -2.3370 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7878 -0.4964 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 19 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 +M END +> +2206 + +> +0.4 + +> +1 +3 +2 +4 +5 + +> +20 +1 -0.57 +10 -0.15 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 0.15 +2 -0.16 +22 0.15 +23 0.15 +24 0.15 +25 0.15 +26 0.15 +3 -0.49 +4 -0.04 +5 0.12 +6 0.62 +7 -0.14 +8 0.37 +9 0.14 + +> +1 + +> +3 +1 1 acceptor +5 2 3 4 6 7 rings +6 5 10 11 12 13 14 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000089E00000001 + +> +54.083 + +> +15.223 + +> +10967382 1 18337673147515720944 +11132069 177 18201431510656328986 +12032990 46 18409455803496232675 +12251169 10 18272368702313813658 +12932764 1 17989197162145127970 +13221675 6 18410576193028612750 +13380535 76 17979632334575856541 +13581323 91 18272650151452272190 +14144814 61 18410855430321905666 +14325111 11 18409168788022181704 +14993402 34 18271523195447640191 +15076042 46 18268710519579940665 +15309172 13 18201444649019446091 +15375462 189 18338519758610730011 +15375462 478 18407759235426698727 +15442244 35 18120089473225193658 +15490181 8 17621315741236925853 +15669948 3 18272085036951391494 +15775835 57 18413395336573520080 +16945 1 18341604906696986300 +19422 9 18335708221326153970 +200 152 18336816555064688863 +20510252 161 18131636646981553609 +20559304 39 18408887339131727464 +20871998 184 18272088266819441631 +21267235 1 18409177618380237122 +21501502 16 18335987458793721408 +22445834 79 18335699412453861346 +23402539 116 18202273710988489823 +23419403 2 15259955375149121071 +23463225 33 18409451379510943863 +23559900 14 18267858390116841802 +25610 137 18261679258700319400 +2748010 2 17908986500234717326 +3312278 4 18334014982114678649 +465052 167 18267315416278509683 +5104073 3 18409448059780923256 +53812654 25 18342736359838326119 +57096353 35 18334862765772501014 +7364860 26 18341896342051386180 + +> +272.28 +6.01 +2.01 +0.75 +0.73 +0.46 +-0.07 +-1.24 +0.77 +-0.53 +-0.16 +-0.04 +-0.21 +-0.47 + +> +579.654 + +> +152.1 + +> +2 +5 +10 + +$$$$ +2200 + -OEChem-09031415243D + + 39 41 0 1 0 0 0 0 0999 V2000 + -0.2837 0.2194 -0.0834 N 0 0 3 0 0 0 0 0 0 0 0 0 + -3.4068 0.4826 -0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5385 2.4043 0.2557 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0133 0.9937 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3432 1.3200 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5559 0.9181 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5437 1.0037 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3440 -1.1853 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9801 2.3232 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0019 0.9458 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8012 -1.8532 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0519 -1.9194 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8467 -0.0833 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4702 2.0004 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8620 -3.2466 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0090 -3.3128 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1865 -0.0575 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 2.0262 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4659 -3.9764 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6682 0.9973 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4942 1.9282 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1618 0.4594 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4647 0.4673 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2024 1.9489 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8543 0.3353 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3877 1.1752 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5165 3.1817 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0670 2.3627 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4068 -0.4007 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1259 -1.3015 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4193 -1.4190 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4835 -0.9090 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8119 2.8080 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2204 -3.7633 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3014 -3.8812 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8548 -0.8585 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1852 2.8476 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5133 -5.0614 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7114 1.0176 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 13 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 34 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 +M END +> +2200 + +> +0.8 + +> +1 +7 +16 +34 +33 +14 +38 +23 +24 +12 +41 +27 +20 +10 +19 +26 +25 +28 +29 +31 +11 +40 +37 +21 +5 +22 +4 +8 +9 +17 +18 +32 +36 +13 +15 +6 +35 +3 +30 +2 +39 + +> +31 +1 -0.84 +10 -0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.82 +20 -0.15 +29 0.4 +3 -0.7 +30 0.15 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.43 +5 0.44 +6 0.51 +7 0.37 +8 0.1 +9 0.25 + +> +5.6 + +> +6 +1 1 cation +1 2 donor +3 2 3 5 cation +5 2 3 5 7 9 rings +6 10 13 14 17 18 20 rings +6 8 11 12 15 16 19 rings + +> +20 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000089800000001 + +> +74.5241 + +> +30.452 + +> +107951 10 18187097148023092234 +10922049 32 18410575067594109465 +12160290 23 18048849056502071215 +12173636 292 18339916103876193156 +12553582 1 17400921290029302386 +12592029 89 18264769869985132730 +12714826 92 17983871256906498800 +12788726 201 18048304836785314826 +13681431 1 17475495197646269335 +14251757 17 15338824400349351229 +15295992 7 17988639752478369272 +15309172 13 18334288743283101053 +15906896 17 18339075024646320398 +16752209 62 18269543008901815962 +18222031 100 11674888787598081672 +18785283 64 18191873322921835442 +19591789 44 18410290293982236747 +19784866 9 18128252277372208209 +200 152 10807935959809516648 +20028762 73 18201154481551506087 +20567600 347 18339362968186527335 +20602899 9 18059864986122711178 +20645476 183 18410008862292978188 +21033650 10 17559421122454461568 +21041028 32 17396429771765017043 +21421861 104 17835809594949413089 +21524375 3 18411129221480888829 +22224240 67 18412265052064478121 +22907989 373 18050289463873337381 +22956985 138 17826789235936469875 +23366157 5 17903363606534193993 +23419403 2 17761820253302107427 +23557571 272 17764286728729736736 +23598288 3 18194686097425615334 +25147074 1 17896309398235420384 +2637199 183 18408889503663544840 +3084891 72 18343018852933795856 +3091708 16 9194939220385557419 +458136 41 18267874891080454225 +469060 322 13191179214355487592 +474 4 18339079268385108769 +474229 33 18409168844326105619 +5845 1 15899761959829348323 +6138700 20 17980765939934018966 +633830 44 18271807856878985333 +7364860 26 17981885242438018839 +7832392 63 18261954171679580580 +81228 2 17904457942583979641 +81539 233 18266171738958008565 +8272917 22 18195529177793976905 + +> +396.65 +7.39 +4.25 +1.11 +2.45 +4.71 +0.04 +-7.45 +-0.26 +-2.45 +0.15 +-0.02 +0.44 +-0.34 + +> +847.885 + +> +215.9 + +> +2 +5 +10 + +$$$$ +2178 + -OEChem-09031415243D + + 37 38 0 0 0 0 0 0 0999 V2000 + -2.0421 0.3132 -0.4266 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.8974 0.0313 1.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5375 1.2926 -0.9227 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3847 -0.1247 1.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1965 1.4984 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2360 1.1350 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1998 0.3971 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2242 0.1827 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7943 0.5242 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6137 0.3596 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6427 -1.1165 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6150 -0.8299 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2343 1.5822 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0051 -0.7243 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6166 1.7001 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3791 -1.9831 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5862 -1.9250 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8449 -2.3129 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4617 2.3120 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3365 1.8421 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8614 1.0024 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4005 0.0965 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5197 -1.0206 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7077 -1.2921 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6981 -0.8294 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0306 2.2023 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9470 -0.6821 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9535 1.9895 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6494 2.4872 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6274 1.6354 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0479 -2.9099 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2017 -2.8147 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8769 -2.3904 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7994 -2.2668 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2669 -3.2351 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0514 -0.7303 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1275 0.5141 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 12 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 9 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 14 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 +M CHG 1 1 1 +M END +> +2178 + +> +0.6 + +> +21 +65 +55 +54 +28 +57 +13 +70 +77 +45 +52 +23 +35 +30 +39 +67 +48 +76 +72 +26 +32 +75 +73 +33 +27 +4 +24 +46 +60 +14 +22 +19 +66 +44 +69 +6 +29 +31 +51 +71 +38 +1 +15 +56 +9 +74 +40 +58 +25 +34 +37 +8 +62 +53 +36 +5 +47 +49 +10 +68 +50 +41 +3 +7 +61 +42 +59 +2 +18 +43 +17 +63 +11 +20 +16 +12 +64 + +> +23 +1 -0.21 +10 0.41 +12 0.21 +13 0.16 +14 -0.15 +15 0.14 +16 -0.15 +17 -0.15 +2 -0.62 +25 0.15 +26 0.15 +27 0.15 +3 -0.62 +31 0.15 +32 0.15 +36 0.4 +37 0.4 +4 -0.9 +5 0.63 +6 -0.14 +7 0.22 +8 0.14 +9 0.48 + +> +4 + +> +6 +1 18 hydrophobe +1 4 donor +3 2 3 9 cation +3 2 4 10 cation +6 1 7 12 14 16 17 rings +6 2 3 6 9 10 13 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +9 + +> +0000088200000015 + +> +62.0761 + +> +30.582 + +> +10062212 137 18408882927752090523 +10465860 250 17346598577511917552 +10498660 4 8070034358533696798 +10616163 171 18341333391576031046 +11578080 2 18046035376578279333 +11769659 78 18341607131537576902 +12236239 1 18333734645810982849 +124424 183 16917062244182115241 +12553582 1 17895184489621582218 +12596599 1 17967528021228924347 +12633257 1 16414924187555516675 +12670546 177 17095251353875219798 +13167823 11 18413390947248870718 +13551218 46 18341898472202476639 +13583140 156 17489008436270492648 +13675066 3 17846495928779380272 +14251751 93 18115019706450055549 +14289901 80 18058160803371709976 +14350558 41 18343867731871211446 +14420673 8 18126294038684331558 +15209289 33 18040157309683692883 +15375358 24 15698002915983024128 +15653759 3 17274545433408254713 +15848702 151 18333733506964037438 +16752209 62 18267847524123811647 +17804303 29 18272933816825231157 +1813 80 17676211251560658340 +18186145 218 16950278546159843072 +19049666 15 16700922426206111317 +19141452 34 18411136892308199917 +19422 9 18335706082590715557 +20279233 1 16271932627068975853 +20281475 54 18410854373876092900 +20291156 8 18335415760055137238 +20645477 70 17968931027940606319 +22646028 28 18335136531087859502 +22854114 59 11815895652402411898 +23402539 116 17749100072458317792 +23503958 8 18342737455234640091 +235170 7 14346080767880145082 +23559900 14 18059851753993123560 +23598291 2 18260835916133815821 +4028521 119 8574716801347694175 +449060 23 18187358822767239724 +465052 167 18120665884076080075 +5104073 3 18342172259102702090 +58051976 100 18411984650032811364 +633830 44 17022906752325577196 +9981440 41 17254557617364533841 + +> +350.51 +8.63 +2.14 +1.12 +4.1 +0.78 +-0.09 +3.45 +-0.77 +-0.37 +0.37 +-0.07 +-0.14 +-0.79 + +> +741.124 + +> +193.4 + +> +2 +5 +10 + +$$$$ +2170 + -OEChem-09031415243D + + 38 41 0 0 0 0 0 0 0999 V2000 + -2.3797 -3.7674 1.4815 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7766 -0.7330 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6614 1.2475 -0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4262 1.9188 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5926 1.5934 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0507 2.5597 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6379 0.5973 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4391 2.4847 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0099 0.5778 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4110 0.7578 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2767 -0.7258 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7843 -1.3956 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9282 1.2047 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2551 -1.4684 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5123 0.1043 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8522 -2.7915 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1750 -2.8620 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1261 -3.5230 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7479 2.0178 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8761 -0.1731 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1071 1.7348 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6716 0.6413 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0430 3.2856 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3455 2.9181 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3644 -0.4149 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7002 1.1777 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4035 1.8824 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7588 3.4917 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7487 0.1893 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0151 -0.0970 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3306 1.8601 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0639 -0.9690 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6688 -3.3114 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0577 -4.6076 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3306 2.8894 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3181 -1.0250 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7259 2.3756 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7298 0.4263 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 19 2 0 0 0 0 + 14 17 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 20 2 0 0 0 0 + 16 18 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 37 1 0 0 0 0 + 22 38 1 0 0 0 0 +M END +> +2170 + +> +0.6 + +> +1 +3 +2 +4 + +> +30 +1 -0.18 +10 0.41 +11 0.09 +12 0.08 +13 0.18 +14 -0.15 +15 0.08 +16 -0.15 +17 0.18 +18 -0.15 +19 -0.15 +2 -0.17 +20 -0.15 +21 -0.15 +22 -0.15 +3 -0.79 +31 0.36 +32 0.15 +33 0.15 +34 0.15 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +4 -0.9 +5 -0.63 +6 0.37 +7 0.37 +8 0.27 +9 0.27 + +> +2.4 + +> +8 +1 2 acceptor +1 4 cation +1 4 donor +3 3 5 10 cation +6 11 12 14 16 17 18 rings +6 13 15 19 20 21 22 rings +6 3 4 6 7 8 9 rings +7 2 5 10 11 12 13 15 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000087A00000001 + +> +81.1782 + +> +40.627 + +> +108634 29 18411706525347252807 +1100329 8 16970837988013165920 +11370993 70 18412540998605908249 +12035758 1 18266742578993310371 +12422481 6 18120403053262219579 +12553582 1 17401208266695309598 +12643181 29 18410013201207226006 +12788726 201 17755587384087805034 +13052359 8 18260543467869045883 +13140716 1 18121507018453926481 +13583140 156 16805599304261154537 +138480 1 17474669451402612223 +14787075 74 18202557406606126185 +14955137 171 17616815431496975963 +15295992 7 17988072404779032640 +16945 1 18337687380979298334 +19591789 44 18266459815120046510 +20510252 161 18270681011957563385 +20567600 347 18260829237839257667 +20832881 197 17840317618492954622 +21041028 32 17686059796016959931 +21421861 104 17688877436318286184 +21524375 3 18340764845279592972 +22182313 1 18128836285866559118 +22907989 373 18120387702389376085 +22956985 138 17243575283362731843 +23419403 2 17269805395536022783 +23559900 14 18411985759141767092 +23845131 108 18263934241981388457 +25 1 18270116803721343964 +2748010 2 18269571574924383294 +3091708 16 9339897712394577019 +3380486 145 17331669657986277063 +352729 6 18339083794958736060 +4340502 62 18337395950928012217 +474 4 18341891857536102829 +5104073 3 18122071901644369633 +5283268 108 17831033672762416331 +58807428 26 18337665309147769056 +6138700 20 18054509111167059286 +633830 44 18201714007688011652 +7364860 26 17980478962449483191 +81228 2 18044092594880237499 +84936 182 18126845988893672184 +90316 7 17763464311027432442 +9709674 26 18271524299148720716 +9981440 41 18200578285443917290 + +> +433.81 +7.28 +4.28 +1.1 +3.16 +3.36 +-0.07 +-5.14 +-1.03 +-3.95 +-1.34 +-0.11 +0.3 +1.47 + +> +948.235 + +> +233.7 + +> +2 +5 +10 + +$$$$ +2165 + -OEChem-09031415243D + + 47 49 0 0 0 0 0 0 0999 V2000 + -7.0142 0.1866 1.3564 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7936 -2.2774 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3773 1.5340 0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6856 -1.4968 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9557 1.9606 -1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7064 0.2260 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8720 -0.8691 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5938 1.5324 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1753 2.5814 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4980 -0.6768 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6994 -1.6886 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4526 -2.0740 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2569 2.8837 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9165 2.6368 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2850 -2.8943 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4728 -0.3426 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6591 -3.0866 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7849 -0.2394 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5000 0.9461 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9092 0.7011 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3843 -1.2783 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8035 1.0481 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6866 1.8211 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6895 -1.1495 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3996 0.0154 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5030 0.1929 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7780 0.0258 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6299 1.2721 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9494 0.8035 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2489 2.4530 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8915 3.5697 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0445 0.2482 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2863 3.2552 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 3.6385 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1957 2.7881 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8451 2.6273 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4034 1.8192 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3279 3.5668 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2099 -2.3649 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6784 -3.6917 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0982 -4.0300 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0917 0.6606 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8584 -2.2001 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3693 1.9574 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0130 -3.1668 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3014 2.6662 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1364 -1.9622 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 25 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 45 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 39 1 0 0 0 0 + 5 19 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 32 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 40 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 42 1 0 0 0 0 + 21 24 2 0 0 0 0 + 21 43 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 44 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 +M END +> +2165 + +> +0.8 + +> +1 +105 +80 +61 +119 +54 +111 +67 +110 +114 +78 +55 +134 +133 +107 +8 +46 +101 +18 +50 +102 +24 +122 +92 +113 +64 +100 +98 +79 +131 +82 +118 +68 +65 +87 +103 +63 +35 +71 +116 +89 +84 +13 +57 +93 +30 +129 +17 +95 +48 +121 +60 +77 +69 +120 +99 +40 +88 +29 +112 +73 +20 +83 +2 +11 +85 +22 +104 +59 +123 +109 +94 +42 +125 +128 +96 +117 +47 +49 +62 +81 +127 +126 +108 +19 +72 +15 +56 +106 +58 +16 +130 +66 +9 +124 +25 +115 +53 +132 +31 +51 +34 +36 +45 +74 +97 +4 +5 +41 +39 +70 +86 +6 +32 +28 +75 +7 +14 +3 +23 +10 +12 +91 +90 +37 +26 +27 +52 +43 +76 +21 +44 +33 +38 + +> +32 +1 -0.18 +10 -0.15 +11 0.1 +12 0.08 +15 -0.15 +16 0.1 +17 -0.15 +19 0.31 +2 -0.53 +20 -0.15 +21 -0.15 +22 -0.15 +23 0.16 +24 -0.15 +25 0.18 +3 -0.81 +32 0.15 +39 0.4 +4 -0.6 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.45 +46 0.15 +47 0.15 +5 -0.62 +6 0.41 +7 -0.14 +8 0.27 +9 0.27 + +> +6 + +> +8 +1 2 donor +1 3 cation +1 4 cation +1 4 donor +1 5 acceptor +6 18 19 21 22 24 25 rings +6 5 16 18 19 20 23 rings +6 7 10 11 12 15 17 rings + +> +25 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +13 + +> +0000087500000001 + +> +84.7144 + +> +40.626 + +> +10165383 225 18339932622863615452 +10319926 262 17750498612145744400 +11045977 3 18262236612759727519 +12035758 1 18267844152812114866 +12236239 1 15625646216407665079 +12422481 6 18116131398879688552 +12616971 3 17989200417873036199 +12925494 130 18267298725861803617 +13533116 47 18341900662703745825 +13583140 156 17169524390422684950 +13955234 65 18342457006697448362 +13965767 371 18192968600381679904 +14068700 675 12173974656994437348 +14251764 75 18127971030182057048 +14341114 176 18336831896445276850 +14341114 328 17458904958631486993 +14790565 3 17758131662352863629 +14955137 171 18200596874532229926 +151778 21 18341327885738803992 +15183329 4 8070034359419764187 +15806764 133 18196376909516377558 +15961568 22 17676777555884051380 +16126227 98 17977671141045796140 +1768 85 18271801358503717649 +17844677 252 18337680702706027593 +1813 80 16153432766128628749 +18785283 64 18408603660995153542 +1979834 28 18335985345443296189 +21033648 29 17913467083005858547 +21049683 271 18265626377571541118 +21065198 57 18264490590148523807 +21365058 113 17629223536565102278 +21792934 111 18187650164170455273 +21792961 116 18122628254655085662 +21859007 373 16950832619534248501 +22122407 14 17632308848028895425 +23559900 14 18115589240693947287 +350125 39 18409172099769112174 +49207404 50 18335419079869665134 +5104073 3 18261954042587650769 +5252454 2 18128527348805679992 +6287921 2 18409450288826796918 +6823239 73 18113901507688710572 +7495541 125 18187650137704488158 +7808743 9 17905326578857260460 +960060 61 11599730605387636952 + +> +495.55 +13.01 +3.5 +1.58 +14.45 +0.41 +0.38 +-3.43 +6.03 +-5.7 +-0.35 +-0.77 +-1.41 +1.6 + +> +1057.505 + +> +276.4 + +> +2 +5 +10 + +$$$$ +2153 + -OEChem-09031415243D + + 21 22 0 0 0 0 0 0 0999 V2000 + -0.4586 2.7181 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4695 -1.5249 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1456 -1.4090 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4928 0.6039 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1381 1.2470 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2775 -0.9780 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9676 -0.5796 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8536 0.7838 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3850 1.4926 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4424 -0.8370 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0267 -2.8565 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8288 1.1905 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9591 0.1491 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4315 2.2150 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5848 -3.1483 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9352 -3.3753 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5853 -3.1481 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8044 2.2826 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3655 0.8410 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3668 0.8410 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0359 0.2409 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 10 2 0 0 0 0 + 3 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 13 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 21 1 0 0 0 0 +M END +> +2153 + +> +0.4 + +> +1 + +> +15 +1 -0.57 +10 0.69 +11 0.3 +12 0.3 +13 0.04 +14 0.27 +2 -0.57 +21 0.15 +3 -0.42 +4 -0.42 +5 0.03 +6 -0.57 +7 0.29 +8 -0.24 +9 0.71 + +> +0 + +> +6 +1 1 acceptor +1 2 acceptor +1 5 donor +3 5 6 13 cation +5 5 6 7 8 13 rings +6 3 4 7 8 9 10 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000086900000001 + +> +19.6157 + +> +30.561 + +> +10967382 1 18266458715508146407 +11206711 2 18337388365482706191 +13140716 1 18410855442974673353 +13380535 76 18265609892758545043 +16945 1 18194682562076654244 +193761 8 17834395622774169607 +20588541 1 18339083662036224325 +21040471 1 18410575119307686368 +22802520 49 18129681698333213990 +2334 1 18338797921956457219 +23402539 116 18199453523539890678 +23463225 33 18335419036872571426 +23552423 10 18260832613519911294 +23559900 14 18343306947309073902 +241688 4 18410854382128424057 +2748010 2 18410857684958150983 +5084963 1 18130509724835564474 +528886 8 18411132515625768553 +66348 1 18410572864170268163 + +> +235.87 +3.57 +2.67 +0.57 +0.2 +0.72 +0 +-0.55 +0 +-0.6 +0 +0 +0.01 +0 + +> +510.178 + +> +130.4 + +> +2 +5 +10 + +$$$$ +2151 + -OEChem-09031415243D + + 28 29 0 1 0 0 0 0 0999 V2000 + -0.7605 2.3531 -0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0303 -1.1033 -0.1081 N 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2204 0.0393 -0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4574 1.5247 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3285 -0.6701 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4307 0.6673 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0443 1.1658 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1895 0.0081 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7793 -2.2020 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 -1.6422 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9582 1.1205 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8220 -1.1346 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3456 1.0903 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2095 -1.1648 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9712 -0.0522 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1442 -3.1430 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2774 -2.3404 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3017 -2.0270 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6266 -2.2066 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3804 -1.1457 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2008 -2.3502 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5131 2.0173 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2635 -2.0073 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2940 2.5227 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3904 1.1723 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9398 1.9539 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6965 -2.0510 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0514 -0.0756 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 28 1 0 0 0 0 +M END +> +2151 + +> +0.4 + +> +2 +1 +3 +4 +5 + +> +22 +1 -0.57 +10 0.14 +11 -0.15 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +2 -0.49 +22 0.15 +23 0.15 +24 0.4 +25 0.4 +26 0.15 +27 0.15 +28 0.15 +3 -0.16 +4 -0.9 +5 -0.04 +6 0.11 +7 0.62 +8 0.12 +9 0.37 + +> +1 + +> +5 +1 1 acceptor +1 4 cation +1 4 donor +5 2 3 5 6 7 rings +6 8 11 12 13 14 15 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000086700000002 + +> +58.1072 + +> +25.371 + +> +10608611 8 18411133632570856232 +10967382 1 18266177231946788908 +11132069 177 18412262805005122377 +12251169 10 18335704884120753689 +12382932 28 18413110541318038321 +12932764 1 17917705855234464042 +13221675 6 18408885144313839854 +13380535 76 18268709407737221087 +13581323 91 18272651281113125550 +14144814 61 18410291410990199402 +14325111 11 18409731759413464248 +15076042 46 18340486660263667976 +15196674 1 18409167718786250144 +15309172 13 18343309132339917803 +15375462 189 18337113495923220395 +15375462 478 18335138717184151718 +15442244 35 18191864514286490938 +15536298 74 18411700989518964608 +15669948 3 18271241733102669302 +15775835 57 18410579470093902008 +16945 1 18191304866767235655 +17804303 29 18341614776806333950 +18186145 218 17822007597273829266 +19050596 39 18333729109339415848 +19422 9 18333734632424830146 +200 152 18338223964387257767 +20510252 161 18131357414056730305 +20559304 39 18336265730051779332 +20871998 184 18343865524004943759 +21267235 1 18336555992131014802 +21501502 16 18408605863648530176 +22445834 79 18334289872996500634 +2334 1 18410856594215805855 +23402539 116 18201428212364156095 +23419403 2 15260805323312432103 +23463225 33 18408324384382140014 +23559900 14 18271523092632142938 +2748010 2 18270133322424046847 +3312278 4 18407479963741772161 +465052 167 18122637303903082739 +474 4 17460602661110639612 +5104073 3 18409446986186753328 +57096353 35 18262241148113226262 +69090 78 18339635659801915941 +7097593 13 17971743381475086818 +7364860 26 18269838601900232702 +90525 40 18342457045193638550 +9709674 26 18409454686894867754 + +> +287.88 +6.38 +2.13 +0.75 +1.73 +0.08 +-0.06 +-0.21 +1.01 +-1.06 +-0.23 +0.05 +-0.21 +-0.47 + +> +614.734 + +> +161.3 + +> +2 +5 +10 + +$$$$ +2148 + -OEChem-09031415243D + + 24 24 0 0 0 0 0 0 0999 V2000 + -1.0148 1.6696 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9484 -0.2200 -1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9230 -0.1561 -0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4812 -0.5907 0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8299 -0.4894 -0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7829 0.2540 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6184 0.5115 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5741 1.2569 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3355 -0.9957 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4709 -0.2396 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9181 1.0101 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6796 -1.2425 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9016 -0.4942 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7037 -0.2738 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1617 2.2359 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7641 -1.7940 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1339 -1.5067 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5243 1.7993 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1008 -2.2181 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0913 0.3373 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2157 -1.4380 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2308 -1.3956 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4041 0.2371 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4930 -0.0764 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 12 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 21 1 0 0 0 0 +M END +> +2148 + +> +0.6 + +> +1 +6 +9 +5 +10 +4 +7 +2 +3 +8 + +> +22 +1 -0.57 +10 0.1 +11 -0.15 +12 -0.15 +13 0.36 +14 0.66 +15 0.15 +16 0.15 +17 0.37 +18 0.15 +19 0.15 +2 -0.65 +22 0.4 +23 0.4 +24 0.5 +3 -0.57 +4 -0.73 +5 -0.9 +6 0.09 +7 0.54 +8 -0.15 +9 -0.15 + +> +4 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 cation +1 5 donor +3 2 3 14 anion +6 6 8 9 10 11 12 rings + +> +14 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000086400000001 + +> +41.6518 + +> +40.653 + +> +10498660 4 15792553189942579199 +11401426 45 18333730243326761418 +11471102 20 18334015016643228396 +12251169 10 10519982668940016617 +12500047 106 16226052227387403154 +14252887 29 10880004557706176644 +14576447 43 18412541020307623998 +14911166 2 18260833704547261898 +14943859 89 14707208816328930449 +14993402 34 18343585148465955678 +15775835 57 7997967968518394683 +18186145 218 17894347795790922961 +200 152 18413670201379251800 +20201158 50 18260551116815429627 +20361792 2 17846771936368523477 +20645477 70 18114743741880001786 +20671657 53 18408887308819160052 +21119208 17 18408324392961629047 +22485316 2 16702304537690933814 +23402539 116 18201721721723113636 +23402655 69 18260825964884312981 +23557571 272 16917074321756784912 +23559900 14 18337393842183336248 +25 1 17676201351539916291 +2748010 2 17975993268894015842 +4028521 119 16226034583978145271 +42 15 12751242505906813507 +57096353 35 18339375123017802172 + +> +260.54 +8.37 +1.25 +0.97 +3.34 +0.18 +0.13 +-1.3 +2.66 +-0.68 +-0.18 +0.61 +0.05 +-0.11 + +> +540.962 + +> +148.2 + +> +2 +5 +10 + +$$$$ +2145 + -OEChem-09031415243D + + 33 34 0 1 0 0 0 0 0999 V2000 + 1.6753 0.9487 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7440 -2.8786 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1927 -0.9355 0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7598 -0.7400 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7478 0.8005 -0.1836 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4167 0.2690 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8264 2.3450 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7311 0.3866 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4908 -1.2501 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5850 0.3104 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2130 -1.7683 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2586 2.8191 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1681 -0.3530 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6190 0.7555 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5085 -0.7282 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9595 0.3804 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4042 -0.3615 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4508 0.6218 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8926 0.6085 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3962 2.7540 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2469 2.7787 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0356 -1.5860 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4947 -1.7036 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6982 -1.2774 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9627 2.3401 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6347 2.7108 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2962 3.8936 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5131 -0.6620 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2979 1.3297 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8435 -1.3060 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6478 0.6716 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4095 -0.4762 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0822 -1.2797 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 2 0 0 0 0 + 2 11 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 31 1 0 0 0 0 +M END +> +2145 + +> +0.6 + +> +3 +2 +7 +4 +8 +6 +5 +1 + +> +21 +1 -0.57 +10 0.57 +11 0.57 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.1 +2 -0.57 +24 0.37 +28 0.15 +29 0.15 +3 -0.49 +30 0.15 +31 0.15 +32 0.4 +33 0.4 +4 -0.9 +5 0.2 +8 -0.14 +9 0.06 + +> +2.8 + +> +8 +1 1 acceptor +1 12 hydrophobe +1 2 acceptor +1 3 donor +1 4 cation +1 4 donor +6 3 5 6 9 10 11 rings +6 8 13 14 15 16 17 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000086100000003 + +> +61.186 + +> +40.594 + +> +10922049 32 17973733768246796948 +12326174 3 18272381905127872668 +12592029 89 18337956804768639992 +12725867 57 18409164385759870044 +12932764 1 17131838702785249817 +13538477 17 16415200126329510437 +14252887 29 17969235597626276585 +14289901 80 18199755898507594819 +14817 1 16617285110627427940 +16945 1 18339063986706807852 +1813 80 17701562631359905646 +18186145 218 17458058253838261109 +19786989 88 18265892643446063717 +20361792 2 18199756842572380902 +20559304 39 16415491436570260459 +20645477 70 18334849563518098263 +20711985 344 17688867540961159320 +21452121 199 18189614947776879482 +21524375 3 17539410242371829540 +2255824 54 18271816747392430255 +232386 152 17095787854865865146 +23526113 38 18114471062895800738 +23557571 272 17385718127971803461 +2748010 2 18122884470115978484 +3060560 45 18194687192199599596 +3729539 64 18120687797057117748 +5845 1 11422125929549199940 +7364860 26 18335986462250623356 +74978 22 18336554850001692209 +81228 2 17621888582563294360 +81539 233 18117843415424321092 + +> +328.15 +5.45 +2.36 +1.45 +6.49 +0.2 +-0.18 +-1.61 +-0.08 +-3.01 +0.31 +-0.4 +-0.01 +0.61 + +> +699.347 + +> +180.5 + +> +2 +5 +10 + +$$$$ +2132 + -OEChem-09031415243D + + 36 37 0 0 0 0 0 0 0999 V2000 + 4.9514 -2.2983 0.1745 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0284 3.2834 0.4927 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3054 0.2191 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7280 -0.2900 0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8889 -2.3300 -0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1335 -0.4510 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9849 -0.6340 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6143 0.7507 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4678 -0.7489 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0983 0.6337 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9494 0.4423 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0986 -0.1042 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5522 0.0666 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3978 -1.0318 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0276 1.3514 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7402 -0.8427 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3700 1.5404 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2264 0.4433 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2378 -1.3593 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8391 0.2151 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6704 -1.5341 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0997 0.8273 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4382 1.6866 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6524 -1.6808 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0588 -0.8272 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4340 1.5273 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2607 -0.2063 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9146 1.3555 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4197 -1.1175 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1673 0.8141 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0411 -0.9081 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8218 0.1206 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3586 2.2060 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2731 0.5938 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5153 -3.1209 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8985 -2.5022 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 35 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 34 1 0 0 0 0 +M END +> +2132 + +> +0.6 + +> +1 +34 +27 +28 +13 +8 +12 +42 +31 +17 +2 +29 +18 +23 +38 +40 +37 +41 +19 +35 +25 +36 +24 +45 +39 +21 +22 +44 +46 +4 +26 +3 +33 +16 +15 +11 +30 +9 +5 +32 +10 +43 +14 +6 +20 +7 + +> +20 +1 -0.11 +11 0.28 +12 0.41 +13 -0.14 +14 0.1 +15 -0.15 +16 0.11 +17 0.11 +18 -0.15 +2 -0.11 +29 0.36 +3 -0.68 +32 0.4 +33 0.15 +34 0.15 +35 0.4 +36 0.4 +4 -0.9 +5 -0.9 +6 0.27 + +> +4.2 + +> +10 +1 1 hydrophobe +1 2 hydrophobe +1 3 acceptor +1 3 donor +1 4 cation +1 4 donor +1 5 cation +1 5 donor +6 13 14 15 16 17 18 rings +6 6 7 8 9 10 11 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000085400000001 + +> +43.3516 + +> +50.745 + +> +10411042 1 18124314901296976470 +10912923 1 17775568663018040075 +11405975 8 18335423460778550923 +11471102 20 18412544301925972942 +12236239 1 17275101717366704343 +12403259 415 18040428876271331861 +12507560 40 18261109681649361773 +12616971 3 17917704699814317869 +13167372 99 18201724994847312065 +13533116 47 18409730646932460794 +13675066 3 18041000673867652641 +13911852 28 18052257289657536966 +13955234 65 18411979183267307640 +14251764 38 18271529680717161385 +14341114 176 18261117365308859368 +15375358 24 18260550039095012883 +15475509 35 16951107501493287488 +15880784 105 18411703214270222491 +15961568 22 17095809935678564636 +17834072 33 18273212028101680551 +17844677 252 18341055133788047357 +1813 80 17773611412468008838 +18222031 100 18129381510817257046 +200 152 18130504158958570011 +20157964 124 18413669119564483989 +20279233 1 18260274040259717707 +20369508 70 18335416821302683298 +204376 136 18200032974752095942 +20645477 56 18187082879930010789 +20645477 70 18412825750816823638 +21033648 29 17749658641387225461 +21033650 10 14835587815442060410 +21065198 57 18334859424124472411 +21065199 12 18260832639163205625 +21065201 7 17167579384354123225 +23402539 116 18186515510808728543 +23532345 1 18413389855957938392 +23557571 272 17458341910067761677 +23559900 14 17894355475023695030 +268830 7 18272381858125903985 +26918003 58 18409731746602519579 +351380 180 18408039606976524769 +3545911 37 18334860540784515789 +474 4 18272089452325497248 +495365 180 18342169003543851976 +5104073 3 18335425690119727155 +542803 24 17203612579762457003 +59755656 215 17458342988373902787 +8272917 22 18343867714627915502 +9709674 26 18114471161854199755 +9971528 1 17967816063036447093 +9999458 23 18409449194142931734 + +> +366.48 +12.98 +2.49 +0.97 +12.47 +1.03 +-0.08 +0.35 +-1.28 +-5.66 +-0.27 +0.76 +-0.02 +1.05 + +> +729.963 + +> +222.6 + +> +2 +5 +10 + +$$$$ +2130 + -OEChem-09031415243D + + 28 30 0 0 0 0 0 0 0999 V2000 + 2.7385 0.0003 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2768 -0.0029 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7870 -0.7575 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7955 -0.6961 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7876 1.4563 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7526 -0.7582 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7442 -0.6971 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7520 1.4502 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3007 -1.4458 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2925 0.6949 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3009 0.7560 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1518 -1.2947 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1664 -1.1898 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1529 2.4889 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1198 -1.7931 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1236 -0.2897 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1101 -0.1841 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1113 -1.7304 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1227 1.9711 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1176 2.0138 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3974 -1.4693 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9600 -2.4881 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9458 1.1932 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3890 0.7089 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3976 0.7712 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9603 1.2982 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0871 0.5227 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0819 0.4882 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 27 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 +M END +> +2130 + +> +0.4 + +> +1 + +> +4 +1 -0.99 +2 0.27 +27 0.36 +28 0.36 + +> +1.2 + +> +6 +1 1 cation +1 1 donor +6 2 3 4 6 7 9 rings +6 2 3 5 6 8 10 rings +6 2 4 5 7 8 11 rings +6 3 4 5 9 10 11 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000085200000001 + +> +16.7343 + +> +42.967 + +> +10702982 57 17825647981172467852 +12423570 1 15580846563329995619 +13024252 1 17095241419262117506 +137420 1 13536492669398563589 +14817 1 15121569780472054275 +15557651 10 17899443920321466077 +16945 1 18126879116081583369 +241688 4 17483951580140535845 +369184 2 18187079559814750496 +5084963 1 18263078975889272936 +68250623 7 18194131938827123981 + +> +221.39 +2.09 +1.49 +1.49 +1.22 +0.22 +0.03 +0 +0 +-0.36 +-0.03 +-0.36 +-0.21 +0 + +> +480.609 + +> +116.2 + +> +2 +5 +10 + +$$$$ +2123 + -OEChem-09031415243D + + 33 33 0 0 0 0 0 0 0999 V2000 + 2.7041 -0.0100 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3657 -2.3397 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3484 2.3495 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6848 -1.2023 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6936 1.1972 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3888 0.0051 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3093 -0.0048 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6554 -1.1197 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6472 1.1244 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4490 -1.2625 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4583 1.2371 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6544 -3.6017 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8145 -2.3438 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6276 3.6063 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7970 2.3647 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5317 -1.0991 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2170 -1.8461 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2000 -1.8594 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2252 1.8184 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5398 1.0656 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2189 1.8397 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3366 -4.4583 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0314 -3.6972 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0145 -3.6852 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2121 -1.8291 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1958 -1.8486 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2229 -3.3600 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0022 3.6957 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0112 3.6866 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3034 4.4681 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1806 1.8713 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1979 3.3840 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2000 1.8541 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 9 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 +M END +> +2123 + +> +0.6 + +> +1 +3 +2 + +> +15 +1 -0.84 +10 0.37 +11 0.37 +12 0.37 +13 0.37 +14 0.37 +15 0.37 +2 -0.84 +3 -0.84 +4 -0.62 +5 -0.62 +6 -0.62 +7 0.72 +8 0.72 +9 0.72 + +> +3 + +> +4 +4 1 4 5 7 cation +4 2 4 6 8 cation +4 3 5 6 9 cation +6 4 5 6 7 8 9 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000084B00000001 + +> +66.365 + +> +20.427 + +> +1 1 17834114143486745556 +10967382 1 17617941769394737731 +12553582 1 18122344850530683214 +13140716 1 18410855417178489248 +13380535 76 18123184602261687839 +15042514 8 18336830796912621763 +15490181 7 18123199999846200387 +15490181 8 18049711919710967655 +16945 1 18194682802700317862 +17990270 104 17329141884774810803 +19021347 4 18122343471560786034 +193761 8 18410573989731255044 +19591789 44 18339366240962006907 +20510252 161 18342457040935269784 +20645476 183 17972344835978868390 +20645477 70 17325484407312567989 +20711985 365 18410011039852057078 +20871998 184 18272936063151253462 +21524375 3 17984414148877669420 +2334 1 18410855490192932864 +23402539 116 18343007909319845239 +23419403 2 17345170372458913777 +23526114 1 17185876636361293967 +23530152 11 18122626046376159127 +23552423 10 17187005835014620543 +23557571 272 18200043961874856604 +23559900 14 18055636119571317566 +23598294 1 18408037420616645050 +2748010 2 18411704278820400159 +305870 269 17617658756920195764 +3071541 12 17042607514120053740 +3071541 158 17757543432258256949 +3091708 16 9204496170984931579 +34934 24 18051121785807661766 +352729 6 18338516313804111886 +43471831 8 17832987143994344129 +54173680 148 18410012134762587059 +58051976 378 17980472361338132317 +7364860 26 17186160310477531939 +81228 2 18338797921924809059 + +> +278.81 +4.53 +4.51 +0.58 +3.62 +0.04 +0 +-0.04 +-0.01 +-3.57 +0 +0 +0 +0 + +> +554.549 + +> +159 + +> +2 +5 +10 + +$$$$ +2122 + -OEChem-09031415243D + + 36 37 0 1 0 0 0 0 0999 V2000 + 3.4341 -2.9810 0.1000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2722 2.0658 0.0996 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6986 -0.0114 -0.0821 S 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7494 1.0258 0.0384 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1903 2.9187 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3480 2.5379 1.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9747 1.3262 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3853 -1.1585 0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7715 1.3853 -0.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1943 -0.8901 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9153 -0.0273 -1.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1662 0.1794 0.4048 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7472 0.6250 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1714 -0.6518 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5204 -0.2968 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1293 0.8150 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0497 -1.7477 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9728 -0.2911 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4342 -1.5722 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1753 0.1394 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4679 -1.0691 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4380 -2.3215 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2493 0.4472 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9761 1.3520 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5022 -1.8433 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8268 -1.1667 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4505 -0.6041 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5301 1.8222 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6400 -2.7559 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0407 0.8093 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9828 -0.1127 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1241 0.8658 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4031 -0.8325 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7456 -0.9153 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6722 -3.1577 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1794 -2.5341 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 6 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 8 2 0 0 0 0 + 3 11 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 20 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 17 2 0 0 0 0 + 15 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 28 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 30 1 0 0 0 0 + 20 31 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +2122 + +> +0.8 + +> +1 +5 +9 +11 +17 +4 +3 +13 +25 +6 +19 +28 +10 +26 +14 +16 +7 +31 +18 +15 +2 +8 +12 +20 +23 +24 +22 +27 +30 +29 +21 + +> +31 +1 -0.18 +10 -0.87 +11 -0.98 +12 0.72 +13 -0.01 +14 0.1 +15 0.23 +16 -0.15 +17 -0.15 +18 -0.01 +19 0.18 +2 1.45 +20 0.37 +21 -0.29 +22 -0.3 +24 0.42 +25 0.4 +28 0.15 +29 0.15 +3 1.45 +32 0.42 +33 0.42 +34 0.15 +35 0.15 +36 0.15 +4 -0.46 +5 -0.65 +6 -0.65 +7 -0.65 +8 -0.65 +9 -0.91 + +> +5.6 + +> +12 +1 10 cation +1 10 donor +1 11 donor +1 22 hydrophobe +1 5 acceptor +1 6 acceptor +1 7 acceptor +1 8 acceptor +1 9 donor +4 4 15 20 21 hydrophobe +6 13 14 16 17 18 19 rings +6 2 9 10 12 13 14 rings + +> +22 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000084A00000001 + +> +32.6369 + +> +60.988 + +> +11578080 2 13336180536189956300 +11963148 33 18409440392996462307 +12166972 35 17749391455549911182 +12236239 1 17989208144571604755 +12516196 113 18272369789172713233 +12596602 18 17489877050614522635 +13140716 1 18267298919239813826 +13533116 47 17241036596997549082 +13862211 1 18408885131038586979 +13899415 154 18060142071563893144 +14170010 4 18411134783975415633 +14787075 74 18334577940652798859 +15196674 1 18337952273287803993 +15927050 60 17623284283688976308 +17492 89 18122903131976343410 +200 152 18343299241372970537 +20028762 73 18340482249412552202 +20645477 70 18338234851786864262 +21267235 1 18412549803373215447 +21521721 280 18201158870327171816 +21641784 216 17968956192122969421 +22950370 63 18412263900775631631 +23402539 116 18410851040865400639 +23559900 14 18336538413721006681 +2871803 45 18335703793557620114 +3004659 81 18114180796479848002 +314194 84 18343297076994757687 +34797466 226 16917073299623243696 +34934 24 18410851079462382778 +4073 2 18186525423503895411 +46194498 28 17531245106220747349 +465052 167 18131917048211249982 +5104073 3 18269833112419936587 +5283173 99 17751070323917371757 +59682541 35 18271232911767156712 +59755656 215 18335706018393527158 + +> +427.75 +14.33 +2.75 +0.89 +15.48 +0 +-0.13 +6.82 +-1.94 +-0.28 +0.12 +-0.45 +-0.28 +-0.23 + +> +844.994 + +> +255.5 + +> +2 +5 +10 + +$$$$ +2119 + -OEChem-09031415243D + + 41 41 0 1 0 0 0 0 0999 V2000 + -0.1762 -0.2458 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8401 -1.6765 -2.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9109 0.4746 0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1343 -0.4351 -1.9585 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6220 -0.7392 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3184 0.1589 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8831 0.4399 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6601 1.4485 2.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2121 -0.6085 2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1092 0.5293 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7733 0.0550 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4879 -1.3058 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3835 1.7993 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7210 0.8582 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3309 2.6026 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9996 2.1320 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3679 -2.3736 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2314 -3.1140 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9290 0.0565 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8516 -1.3561 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5185 -1.3701 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2246 -0.4601 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6435 1.0045 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1173 1.4078 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5818 0.5975 -3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4672 1.9910 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9955 1.2336 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7929 2.1155 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1322 -1.6474 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2375 -0.1215 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4208 -0.6538 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6578 -2.2027 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5870 -1.2888 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4417 -1.5804 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9136 2.1932 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2510 0.5040 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5543 3.5914 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7390 2.7566 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2766 -2.5592 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8304 -3.8739 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3566 -2.9761 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 +M END +> +2119 + +> +0.8 + +> +3 +168 +166 +8 +267 +147 +295 +306 +327 +197 +55 +344 +154 +128 +165 +113 +220 +296 +319 +205 +270 +84 +117 +101 +239 +335 +336 +261 +225 +317 +214 +303 +156 +310 +348 +161 +111 +130 +196 +218 +339 +361 +194 +169 +36 +146 +89 +81 +362 +278 +129 +277 +354 +94 +157 +374 +299 +340 +221 +222 +152 +47 +355 +104 +112 +307 +102 +238 +289 +247 +118 +294 +363 +77 +244 +210 +72 +227 +153 +250 +300 +60 +253 +7 +298 +293 +302 +176 +273 +212 +163 +134 +54 +333 +246 +245 +288 +204 +232 +254 +276 +224 +372 +164 +107 +268 +125 +11 +103 +260 +313 +90 +92 +217 +58 +56 +330 +274 +234 +370 +138 +24 +143 +235 +282 +233 +100 +231 +139 +122 +201 +175 +206 +83 +93 +229 +15 +115 +279 +311 +105 +148 +291 +271 +162 +341 +316 +179 +110 +249 +63 +39 +320 +74 +66 +352 +27 +314 +366 +35 +136 +368 +350 +173 +209 +109 +28 +202 +140 +68 +34 +322 +32 +85 +126 +200 +120 +137 +228 +75 +50 +44 +158 +33 +30 +356 +19 +41 +31 +369 +177 +145 +364 +79 +290 +255 +20 +155 +189 +287 +51 +16 +226 +150 +248 +95 +193 +373 +219 +347 +198 +144 +108 +45 +281 +343 +86 +199 +208 +48 +114 +252 +171 +301 +305 +131 +332 +59 +337 +57 +184 +367 +259 +215 +211 +67 +116 +186 +203 +70 +25 +187 +365 +178 +216 +308 +43 +265 +106 +257 +42 +213 +292 +159 +91 +181 +99 +13 +124 +297 +329 +251 +88 +207 +326 +38 +78 +160 +191 +338 +243 +180 +359 +346 +312 +29 +358 +264 +275 +286 +315 +170 +22 +123 +21 +280 +190 +192 +304 +135 +121 +18 +127 +331 +284 +272 +12 +334 +73 +49 +263 +133 +119 +4 +52 +9 +188 +325 +149 +345 +242 +256 +46 +283 +357 +185 +223 +23 +98 +324 +1 +172 +14 +262 +342 +328 +97 +87 +40 +174 +71 +5 +76 +10 +82 +69 +318 +309 +141 +96 +269 +132 +236 +142 +321 +151 +230 +167 +37 +323 +349 +62 +237 +195 +61 +240 +360 +53 +183 +26 +6 +17 +351 +64 +258 +371 +353 +2 +80 +65 +241 +285 +266 +182 + +> +25 +1 -0.36 +10 0.08 +11 -0.14 +12 0.28 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.29 +18 -0.3 +2 -0.68 +23 0.36 +3 -0.9 +32 0.4 +35 0.15 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 0.28 +40 0.15 +41 0.15 +5 0.27 +6 0.27 +7 0.28 + +> +8 + +> +8 +1 1 acceptor +1 18 hydrophobe +1 2 acceptor +1 2 donor +1 3 cation +1 3 donor +3 6 8 9 hydrophobe +6 10 11 13 14 15 16 rings + +> +18 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000084700000003 + +> +35.6288 + +> +40.599 + +> +10366900 7 17987809500987494388 +11578080 2 17344937246118925683 +11582403 64 17549776102827399269 +12403259 327 18267853987532653578 +12553582 1 15285915806869560040 +12633257 1 18115850971912038656 +13083527 12 17907572885011446623 +13294875 104 16899330140951550940 +14468879 13 17559652032395490393 +14787075 74 17104538030788623300 +15295992 7 17559130786616333995 +16752209 62 17896051970405709469 +18219364 16 17060335253774862136 +18981168 100 17275388733009560308 +19777482 4 16081911715952143991 +20600515 1 18122908900291112547 +21421861 104 17756163528454904073 +21452121 199 17833841847440838755 +21475661 188 17270897034837515801 +22112679 90 17968955191880281163 +22445834 79 16226914171251933660 +23419403 2 17488483934901189043 +23526113 38 17773049552724247334 +23557571 272 18339370754819758219 +23559900 14 18341349819767253653 +23598288 3 17023187067861454613 +23598291 2 16299820549716930724 +23598294 1 17898886571269006319 +27216 239 17916001607795469336 +2803657 2 17023475268804475530 +31174 14 16700644300892694751 +3797600 57 18048596216531538488 +4072396 5 17532102601106145129 +469060 322 17056647581658475703 +474 4 16987984004064647536 +5283178 26 17323209547376391970 +6049 1 17916889970187992750 +81228 2 18338536208720608291 +9981440 41 17273383176502999082 + +> +353.71 +6.23 +2.85 +2.52 +2.94 +1.09 +0.59 +0.73 +-3.42 +-4.38 +-0.29 +3.24 +-0.02 +0 + +> +704.675 + +> +210.4 + +> +2 +5 +10 + +$$$$ +2092 + -OEChem-09031415243D + + 55 57 0 1 0 0 0 0 0999 V2000 + 4.5200 2.2865 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6676 -0.2061 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1607 1.6441 -0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 3.0592 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6848 0.0602 1.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0142 -2.8661 -0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2563 -0.9076 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2994 -3.0016 -0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6236 -3.1311 -0.8962 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9668 1.9723 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5026 2.3678 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1698 2.2883 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4633 2.7397 -1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1593 0.5009 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7311 -1.3133 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4782 -2.0913 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2102 -2.1080 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2449 -2.2281 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1260 -4.2831 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6287 -0.9967 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4520 -0.2935 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4804 -2.3556 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8734 -0.3441 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5603 1.0688 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9523 1.0180 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7944 1.7249 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9043 1.6861 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6152 3.7091 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5242 2.5083 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8399 1.7520 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3985 3.4068 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3127 2.9019 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9567 1.2491 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5194 3.8323 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6020 2.3322 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8409 -1.3180 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6193 -1.7892 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6136 -1.6551 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5705 -3.1203 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2892 0.7347 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1331 -1.0959 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0716 -2.5589 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1561 -4.6382 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8155 -4.5017 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5072 -4.8673 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7927 -0.8693 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6300 1.5774 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4478 -4.1073 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4942 -2.9220 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1445 0.6729 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3442 2.2178 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8380 2.2232 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9249 3.6832 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8451 4.7631 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1644 3.3149 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 14 2 0 0 0 0 + 3 25 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 40 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 18 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 22 1 0 0 0 0 + 9 48 1 0 0 0 0 + 9 49 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 23 2 0 0 0 0 + 21 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 50 1 0 0 0 0 + 27 51 1 0 0 0 0 + 27 52 1 0 0 0 0 + 28 53 1 0 0 0 0 + 28 54 1 0 0 0 0 + 28 55 1 0 0 0 0 +M END +> +2092 + +> +1 + +> +1 +193 +29 +24 +181 +6 +44 +195 +69 +209 +86 +152 +115 +251 +56 +12 +155 +129 +254 +247 +184 +54 +105 +202 +216 +149 +114 +19 +188 +81 +264 +121 +55 +212 +133 +27 +224 +214 +173 +161 +207 +206 +145 +30 +176 +243 +183 +137 +259 +89 +157 +186 +61 +95 +15 +26 +204 +90 +42 +185 +132 +70 +218 +134 +192 +51 +250 +238 +87 +197 +211 +135 +2 +138 +140 +246 +225 +127 +97 +117 +57 +169 +82 +40 +52 +128 +162 +262 +257 +85 +219 +136 +228 +241 +102 +106 +237 +178 +18 +71 +53 +65 +126 +164 +165 +142 +63 +21 +94 +232 +77 +7 +163 +125 +104 +64 +75 +8 +191 +20 +199 +240 +16 +11 +91 +170 +146 +122 +196 +217 +239 +17 +171 +72 +46 +4 +22 +113 +34 +3 +93 +223 +79 +236 +41 +43 +14 +80 +45 +59 +60 +210 +37 +244 +118 +66 +174 +130 +131 +74 +263 +200 +235 +92 +5 +32 +231 +100 +108 +9 +166 +123 +167 +203 +31 +177 +109 +252 +48 +112 +158 +99 +227 +96 +154 +182 +248 +221 +256 +33 +159 +213 +88 +234 +198 +107 +98 +226 +120 +187 +258 +116 +215 +50 +201 +233 +153 +62 +168 +230 +35 +242 +180 +189 +25 +205 +47 +208 +101 +13 +76 +124 +143 +156 +179 +245 +49 +222 +172 +111 +68 +194 +83 +150 +119 +175 +103 +139 +148 +147 +10 +229 +151 +260 +36 +144 +39 +58 +23 +253 +84 +78 +190 +28 +249 +110 +255 +261 +141 +160 +67 +73 +38 +220 + +> +29 +1 -0.56 +10 0.34 +13 0.28 +14 0.57 +15 0.3 +17 0.37 +18 0.72 +19 0.37 +2 -0.57 +21 0.31 +22 0.41 +23 -0.15 +24 -0.15 +25 0.08 +26 0.08 +27 0.28 +28 0.28 +3 -0.36 +4 -0.36 +40 0.37 +46 0.15 +47 0.15 +48 0.4 +49 0.4 +5 -0.73 +6 -0.84 +7 -0.62 +8 -0.62 +9 -0.9 + +> +10 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 donor +1 9 donor +4 6 7 8 18 cation +5 1 10 11 12 13 rings +6 20 21 23 24 25 26 rings +6 7 8 18 20 21 22 rings + +> +28 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +0000082C00000001 + +> +99.9059 + +> +50.796 + +> +10670039 82 18339078306644607670 +10708813 3 18261390091864540780 +11513181 2 17628063504046632742 +12422481 6 17822572690801644893 +12633257 1 18261379023696830382 +12788726 201 17978518855202510470 +12978246 48 18338513019691238513 +13140716 1 18410007745770455307 +13583140 156 17242438439915777619 +13617811 41 17832687347367572383 +13965767 371 17978482284252421714 +14117953 113 17977370651704527668 +14790565 3 18341056315141066907 +14931854 50 18048034361699481956 +15001296 14 18335418006297113944 +15297060 5 18201725071982078578 +15403338 16 17097478809492401497 +16752209 62 18197776815673290094 +17818456 19 18412260614730355624 +20465049 17 18262536822647501438 +20715895 44 18120358875181061421 +21864079 5 18336265729936079090 +22149856 69 18130797712232806179 +23227448 37 18412539890847217911 +23559900 14 18130229255166369366 +245318 6 17968952996877855780 +338550 245 18409169896224185356 +38570 142 17749686194208597036 +463206 1 18410011065273967952 +474 4 18334010571025270026 +474144 1 18259981570340971776 +5048184 11 18263367048099547076 +6287921 2 18126002659311770471 +7064713 232 18340751728818723216 + +> +527.84 +10.46 +5.2 +1.34 +3.22 +1.66 +0.17 +-6.31 +1.14 +-0.29 +-0.95 +-1.44 +-0.26 +-3.11 + +> +1115.913 + +> +296.8 + +> +2 +5 +10 + +$$$$ +2083 + -OEChem-09031415243D + + 38 38 0 1 0 0 0 0 0999 V2000 + 0.4165 2.7067 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8453 -1.0609 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7420 -0.7456 -2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2727 0.0320 0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3738 -0.8535 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9088 0.9127 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7603 1.8442 -0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7126 -1.7668 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9206 -1.6928 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5954 -0.0083 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4745 1.0629 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0381 0.1863 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0138 1.2418 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1763 -0.5340 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7332 -0.3663 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1519 0.5216 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7855 -1.4800 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7348 1.5711 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6113 0.3822 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5429 0.5864 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0827 2.4876 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0306 -1.1871 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5265 -2.4562 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8477 -2.3715 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8975 -1.1372 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9332 -2.1403 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6189 -2.5233 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4922 0.5030 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4816 -0.6482 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8263 0.7396 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6189 0.0632 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5700 1.9298 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2144 3.2081 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5809 0.6569 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0248 -1.8665 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2577 -2.3491 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3364 -1.3525 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1227 -1.3589 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 33 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 37 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 38 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 +M END +> +2083 + +> +0.6 + +> +3 +21 +53 +42 +58 +7 +44 +5 +23 +27 +35 +50 +4 +57 +28 +54 +56 +15 +16 +37 +17 +9 +46 +51 +22 +43 +6 +38 +13 +34 +52 +26 +48 +2 +19 +33 +36 +1 +20 +18 +40 +24 +39 +25 +10 +45 +12 +55 +32 +14 +8 +30 +49 +47 +31 +41 +11 +29 + +> +21 +1 -0.68 +11 -0.14 +12 -0.15 +13 -0.15 +14 -0.14 +15 0.08 +16 -0.15 +17 0.42 +2 -0.53 +20 0.36 +3 -0.68 +31 0.15 +32 0.15 +33 0.4 +34 0.15 +37 0.45 +38 0.4 +4 -0.9 +5 0.27 +6 0.27 +7 0.42 + +> +5 + +> +9 +1 1 acceptor +1 1 donor +1 2 donor +1 3 acceptor +1 3 donor +1 4 cation +1 4 donor +4 5 8 9 10 hydrophobe +6 11 12 13 14 15 16 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000082300000003 + +> +39.2831 + +> +45.671 + +> +10366900 7 15841268164649105330 +11127187 94 17095243609637520299 +11137873 295 17967251996607611451 +11578080 2 18129358510476648705 +11725454 13 15193036662041480441 +12251169 10 17418102000583384688 +12363563 72 18113897139601351962 +12553582 1 18410296908659309446 +12633257 1 16199876072365972674 +12824470 246 18129371782262579487 +13083527 12 14977958169201852397 +13296909 8 16845287233327799269 +14123260 362 8718537329108230994 +14289901 80 17489871518675585026 +15295992 7 8358246082185326262 +15375462 189 18342744043819739864 +15534591 1 11674876658831658781 +1813 80 18337971029235906212 +18186145 218 16443057305259155637 +18915476 22 17824825791441547613 +19107657 9 9295281781355517050 +200 152 18040433270397148802 +20361792 2 18334020479709929092 +20442098 301 17988366970821205806 +20645477 70 18264198274267780327 +20671657 53 18259980487507728293 +20871999 31 15357696409576109535 +21475661 188 13540527920223136011 +21650355 55 17203888565554763913 +21731516 1 18262242118907690514 +22112679 90 17560249144756004433 +22445834 79 18130518469488946120 +23114952 82 16589164889982579420 +232386 152 17703519886131466701 +23402539 116 18114185190610686690 +23419403 2 17198779147821501049 +23526113 38 17676750050718152356 +27216 239 13829839206192977555 +3086196 2 17060329734615331563 +4072396 5 17702410419676789235 +449060 23 18343867693137468910 +5161694 15 15936406706751095694 +5262128 65 13985248586616034406 +6049 1 17023465377753236293 +81228 2 17897155824066781676 +90316 7 17203618077199543641 + +> +327.26 +7.54 +2.05 +1.7 +3.85 +0.39 +0.13 +-4.43 +0.84 +0.17 +-0.61 +-1.07 +-0.06 +-1.25 + +> +665.576 + +> +192.5 + +> +2 +5 +10 + +$$$$ +2082 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + -4.1704 -0.1302 -1.2041 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4796 0.9561 0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4522 -0.9526 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9632 1.0304 -0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5410 -0.8579 0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2561 0.7720 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1979 0.3115 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1890 -0.8628 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4654 -0.4030 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5133 0.5795 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7806 -1.8389 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9731 0.2905 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7579 0.6761 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1078 -1.5914 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2362 0.3778 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7446 1.0482 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3903 0.1450 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7297 0.4497 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7722 1.5088 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0562 1.9445 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5126 -2.7655 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5896 1.7544 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1863 0.3225 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8566 -2.3491 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8310 0.7353 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3998 -0.7035 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6289 2.1353 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8066 0.8270 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1995 0.6901 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3958 1.6898 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6813 0.2906 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5016 1.1945 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9868 -0.4791 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 17 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 21 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 25 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 27 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 +M END +> +2082 + +> +0.8 + +> +1 +24 +15 +13 +19 +4 +20 +11 +26 +2 +3 +16 +23 +22 +12 +10 +17 +9 +21 +18 +7 +5 +14 +6 +25 +8 + +> +21 +1 -0.33 +10 -0.15 +11 -0.15 +12 0.25 +13 0.23 +14 -0.15 +17 0.78 +18 0.28 +19 0.15 +2 -0.43 +20 0.27 +21 0.15 +24 0.15 +3 -0.57 +30 0.37 +4 0.03 +5 -0.57 +6 -0.49 +7 -0.15 +8 0.23 +9 0.1 + +> +6 + +> +6 +1 16 hydrophobe +1 3 acceptor +1 4 donor +1 6 donor +5 4 5 7 8 12 rings +6 7 8 9 10 11 14 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000082200000001 + +> +30.3149 + +> +30.589 + +> +10 15 17603304877237628085 +106641 1 18040721398362662249 +10906281 52 18341625848978770316 +11089746 13 17846492660209294697 +117890 112 17560801034888959824 +12236239 1 18060419097539735327 +12670543 26 12319743544511159977 +13533116 47 17916864621766174474 +13540713 5 17825962699697359511 +13914758 101 16200160846204165710 +14251752 14 14333131836566506645 +14251764 18 18336263526190309071 +15048467 5 17632859715759328953 +15295992 7 18270120244375211697 +15716309 27 15791450439608813233 +18222031 100 8286197223884180527 +18769570 83 17346319276321487025 +19141452 34 18336261331757757894 +20281389 69 17846779585794974841 +20621476 66 18272937128245347745 +20645477 56 18113606902732972262 +21267235 1 17821727196645461162 +21637258 2 13479133527611345553 +22224240 67 18259987081131931923 +23402539 116 17561075934365679557 +23536379 177 17060338517786554919 +23559900 14 18263915704924079092 +25147074 1 17970074550546787519 +2838139 119 16989123154351858889 +3009799 131 12967128298390333291 +3545911 37 18186794786756804702 +465052 167 16226053283727642459 +5104073 3 18116145761112968816 +59755656 520 18341891896602141895 + +> +347.6 +15.65 +1.34 +1.13 +3.31 +0.39 +-0.05 +-7.28 +-6.49 +-0.63 +-0.27 +-1.31 +-0.18 +-1.11 + +> +714.101 + +> +202.3 + +> +2 +5 +10 + +$$$$ +2031 + -OEChem-09031415243D + + 48 49 0 0 0 0 0 0 0999 V2000 + 1.0242 0.2549 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1614 1.8826 0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6815 0.6075 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4024 0.0271 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3454 0.1755 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7813 0.6521 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7927 -0.1569 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2433 0.8434 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6483 0.9165 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4415 -1.2997 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1260 0.8789 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0784 1.3084 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7051 -0.2137 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3549 0.6206 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0487 -2.1671 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0798 1.8602 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9181 -1.7227 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5478 1.2992 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1366 -3.5183 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2727 2.5389 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0059 -3.0739 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0066 2.2583 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6152 -3.9717 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2803 0.0286 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3060 -1.0191 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1751 0.2153 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0020 1.2840 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6938 -0.3441 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7479 0.3296 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8375 -1.1762 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2973 1.8789 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2107 0.8346 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9456 0.6550 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2567 2.2521 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0282 1.5379 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9400 -0.9134 -2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5149 0.7735 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6585 -0.5694 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0196 -0.0998 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4580 -1.8224 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5140 2.0876 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4534 -1.0440 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1169 1.0851 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6114 -4.2173 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6295 3.2866 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6035 -3.4267 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9346 2.7877 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6845 -5.0236 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 17 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 41 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 22 2 0 0 0 0 + 18 43 1 0 0 0 0 + 19 23 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 48 1 0 0 0 0 +M END +> +2031 + +> +1 + +> +1 +12 +56 +62 +6 +15 +60 +11 +9 +64 +49 +35 +34 +4 +37 +29 +8 +14 +51 +33 +57 +47 +32 +28 +55 +19 +65 +44 +3 +45 +67 +27 +54 +41 +53 +5 +7 +42 +10 +23 +30 +25 +63 +36 +22 +46 +40 +43 +52 +66 +58 +20 +39 +18 +24 +50 +26 +21 +38 +48 +61 +2 +17 +31 +13 +16 +59 + +> +31 +1 -0.43 +10 -0.14 +11 0.66 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 -0.15 +19 -0.15 +2 -0.57 +20 -0.15 +21 -0.15 +22 -0.15 +23 -0.15 +3 -0.81 +39 0.15 +4 0.27 +40 0.15 +41 0.15 +42 0.15 +43 0.15 +44 0.15 +45 0.15 +46 0.15 +47 0.15 +48 0.15 +5 0.35 +6 0.27 +7 0.27 +8 0.28 +9 -0.14 + +> +9 + +> +4 +1 2 acceptor +1 3 cation +6 10 15 17 19 21 23 rings +6 9 14 16 18 20 22 rings + +> +23 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000007EF00000001 + +> +56.0947 + +> +20.297 + +> +107951 10 18261405420339673606 +11405975 8 18339358669277828472 +11823591 26 18337097965917765101 +12166972 35 13182723862442557072 +12616971 3 17095516310750432144 +12643181 29 18341902849370166302 +12788726 201 18118407486422306587 +13004483 165 17835520792864171751 +13533116 47 18128255584987343942 +14251757 5 18335997427639688476 +14790565 3 18196089936945052665 +14866123 147 18337392737971312891 +15042514 8 18191596452735687067 +15131766 46 15287070452818708694 +15927050 60 18411421666079276687 +20197701 30 18336827477282449971 +20554085 129 18196629849295207353 +20681677 155 18408605864207731992 +21033648 29 18338510842169738500 +21424621 283 18058735697750968721 +22224240 67 18413112737075286777 +23558518 356 17898853714627014104 +23559900 14 18273500070531838140 +3411729 13 17899700059971990785 +3729539 64 18052550867566868222 +3759504 43 18260552208132443183 +4015057 19 17346588699388233120 +404807 14 14687829743606709452 +4073 2 18342174501793009178 +44062 13 18411145766159338406 +5104073 3 18268137825258608512 +5385378 56 18120943806787477873 +53917941 68 18339062848735393525 +559249 180 18409729543585171838 +58260988 521 18117025259115162195 +5924683 9 18267574891920605178 +59755656 520 18343024355002737997 +6669772 16 18269561533127802487 +70251023 43 17555719255565614175 +7226269 152 18271801302985874912 +81228 2 17977092785117465337 +9862522 239 18041266674230313253 + +> +456.61 +12.72 +3.82 +1.53 +21.49 +4.57 +0.06 +-8.83 +0.07 +-5.88 +-0.27 +1.64 +-0.01 +1.14 + +> +949.438 + +> +260.1 + +> +2 +5 +10 + +$$$$ +2022 + -OEChem-09031415243D + + 27 28 0 0 0 0 0 0 0999 V2000 + 2.5840 0.3522 0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7999 0.9358 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2188 -1.4320 -1.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4335 0.9970 0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6945 -1.1578 0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2428 2.2145 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9368 -1.0947 -0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9471 -3.0975 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6018 0.1571 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7296 0.6821 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6158 0.9044 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0043 2.2397 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8759 0.2839 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9089 -1.7472 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8997 0.0529 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7623 -0.2903 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1002 1.5632 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6282 -0.1595 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6218 3.1189 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0582 -1.7177 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3205 0.9164 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8558 -0.8035 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7866 -0.5200 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7811 0.5309 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1514 -3.5877 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7753 -3.6443 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3044 -1.2166 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 +M END +> +2022 + +> +0.6 + +> +1 +3 +15 +13 +10 +17 +26 +4 +6 +14 +25 +5 +20 +8 +21 +19 +22 +23 +11 +16 +18 +24 +9 +12 +2 +7 + +> +21 +1 -0.56 +10 0.54 +11 0.14 +12 0.04 +13 0.87 +14 0.55 +15 0.28 +16 0.28 +19 0.15 +2 -0.57 +20 0.4 +25 0.4 +26 0.4 +27 0.4 +3 -0.68 +4 0.05 +5 -0.53 +6 -0.57 +7 -0.66 +8 -0.85 +9 -0.07 + +> +4 + +> +10 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +1 5 donor +1 7 donor +1 8 donor +3 4 6 12 cation +5 4 6 9 11 12 rings +6 5 7 9 11 13 14 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +000007E600000001 + +> +37.6564 + +> +50.991 + +> +10465860 71 18260548948226216604 +10756046 5 18042409212598166516 +11127187 94 18335138708615134102 +13544592 145 18343295959749126000 +14115302 16 18333734628056159484 +14790565 3 18051133588557386297 +14911166 2 18336815447089889405 +16945 1 18190157105835780137 +17870717 6 18341065025382391758 +200 152 16845567600134421276 +20645476 183 17603301544574972235 +20645477 70 17418088819872137268 +20871998 22 18050005798531916131 +20871999 31 18260266399180478374 +21079973 296 18341044207749656920 +22713019 99 18201708553374327517 +23403322 49 18201160958203601270 +23557571 272 18265328581265002576 +23559900 14 18411974781063336328 +27216 239 10954039112273747180 +2748010 2 18047734182018896729 +4175511 318 17822002086551116581 +67856867 119 18114175402697327784 +7364860 26 17835516403059487825 +9709674 26 18271810086509999318 + +> +286.76 +7.36 +2.39 +0.95 +8.83 +0.86 +0.06 +2.24 +2.72 +-1.75 +-0.16 +0.5 +0.08 +1.11 + +> +609.089 + +> +160 + +> +2 +5 +10 + +$$$$ +1993 + -OEChem-09031415243D + + 29 28 0 1 0 0 0 0 0999 V2000 + -0.8659 0.2640 -0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5930 -0.0542 1.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9665 0.2311 0.0399 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.1917 -0.9595 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2388 -0.9722 0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9617 0.1850 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4013 0.1772 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3115 1.5218 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0839 -2.1282 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1363 0.4291 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9147 1.3059 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2074 -0.8766 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7272 -1.8707 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2207 -1.0793 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2887 -0.8082 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6640 0.9433 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9670 0.4204 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3838 0.2266 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9525 1.0275 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 -0.7628 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9668 1.4116 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5362 1.8466 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0794 2.3042 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2805 -2.0122 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0562 -2.1978 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5696 -3.0825 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9776 0.8346 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4370 2.2862 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9284 1.4397 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 +M CHG 1 3 1 +M END +> +1993 + +> +0.6 + +> +1 +5 +7 +3 +8 +6 +4 +9 +2 + +> +10 +1 -0.43 +10 0.66 +11 0.06 +2 -0.57 +3 -1.01 +4 0.5 +5 0.28 +6 0.5 +7 0.5 +8 0.5 + +> +4 + +> +2 +1 2 acceptor +1 3 cation + +> +11 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000007C900000001 + +> +39.2855 + +> +10.148 + +> +10857977 72 18113629996972563147 +12897270 3 15482377708034881773 +12932764 1 18260545662412477472 +14325111 11 18410294687775926717 +15310529 11 17095520690815298684 +15775835 57 18187364320114518373 +16945 1 18201440246756790112 +207724 885 18409454674162251498 +21028194 46 18130786767548261943 +21040471 1 18341890792352071246 +230 275 18272645723351455192 +23235685 24 18342458127540967756 +2748010 2 18121781621250965516 +5084963 1 18272933859790786799 +81228 2 17911510210254790199 + +> +209.66 +4.63 +1.65 +1.08 +0.2 +0.54 +-0.41 +-1.53 +0.07 +-0.64 +0.45 +0.14 +-0.08 +0.15 + +> +388.241 + +> +134.3 + +> +2 +5 +10 + +$$$$ +1989 + -OEChem-09031415243D + + 42 43 0 0 0 0 0 0 0999 V2000 + 0.6028 -2.5729 -0.2386 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3659 -1.1044 1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5443 -3.1883 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9369 -3.3636 -1.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1284 2.3381 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7759 -0.4787 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8508 -1.7219 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7422 0.2290 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3378 1.6956 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1502 0.1112 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5076 2.5141 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3170 0.9323 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9194 2.3900 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6573 -1.0924 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7655 -1.2434 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0286 -0.6369 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3907 -0.8326 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5845 0.8404 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9452 0.4132 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3074 0.2175 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5408 1.9345 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8492 2.6193 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7488 -0.2477 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2984 1.7691 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9612 2.1402 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8796 0.4620 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3889 -0.9386 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7819 2.1802 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2865 3.5674 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3610 0.8832 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7133 0.5001 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6296 2.8649 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9858 2.9318 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8938 -0.4893 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1892 -1.6982 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5383 -0.9526 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1826 -1.2986 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1307 0.8704 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7913 0.5336 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2779 1.9022 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9458 3.0821 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5873 3.4100 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 14 2 0 0 0 0 + 5 21 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 20 2 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 +M END +> +1989 + +> +0.8 + +> +1 +28 +47 +65 +82 +50 +54 +34 +108 +78 +94 +69 +64 +79 +63 +89 +101 +88 +87 +48 +55 +73 +44 +74 +80 +96 +51 +70 +58 +4 +68 +15 +90 +72 +53 +9 +84 +102 +83 +36 +104 +98 +91 +107 +32 +25 +17 +41 +20 +16 +18 +49 +77 +52 +5 +86 +81 +26 +29 +61 +59 +33 +21 +76 +71 +57 +30 +93 +31 +13 +66 +60 +6 +95 +40 +42 +11 +23 +92 +105 +22 +7 +12 +75 +106 +37 +97 +8 +35 +19 +56 +85 +100 +39 +67 +103 +99 +27 +62 +38 +24 +46 +45 +14 +3 +43 +2 +10 + +> +23 +1 1.45 +14 0.87 +15 -0.01 +16 -0.15 +17 -0.15 +18 0.09 +19 -0.15 +2 -0.57 +20 -0.15 +21 0.42 +22 0.06 +3 -0.65 +34 0.37 +35 0.42 +36 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.65 +5 -0.57 +6 -0.73 +7 -0.79 +8 0.3 + +> +7.2 + +> +8 +1 2 acceptor +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +1 7 donor +6 15 16 17 18 19 20 rings +6 8 9 10 11 12 13 rings + +> +22 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +000007C500000001 + +> +21.4562 + +> +40.659 + +> +10498660 4 18413392029359219801 +10928967 22 12103555373525034173 +11796584 16 11527674037794053821 +12107183 9 18261940904878603018 +12363563 72 8935005884097133966 +12549972 3 17388565738275450235 +12596602 18 16878224276411207320 +12633257 1 15647054906016535898 +12769317 202 18272646844433144496 +12788726 201 17028557327502098322 +13103583 49 11747211316962169133 +13402501 40 18411696616647100432 +13551218 46 9366762115216025277 +13965767 371 17821719507963028542 +14251764 30 11815892396981264941 +14251764 38 18120087278518413533 +14341114 328 16370731464801642060 +14420673 8 9727363454508744389 +14468879 13 18335427876173794939 +14848178 96 18339364071740018649 +21401589 2 18337961198008267235 +23559900 14 18048875196174584603 +2838139 119 18341321271309904476 +314194 84 8069736378108028170 +341906 21 17604158055780218053 +3459 39 18198319910293888512 +34797466 226 18130788911522978725 +4371632 12 14833288895779541944 +474 4 18261392209251775355 +56633871 153 11386364838069357393 +5895379 119 17625256407905810139 +67856867 119 18263353690841005387 +7808743 9 18265615557952322776 +7970288 3 10303550397956701652 +88748 71 10519981582503506565 +9981440 41 18260266373695784915 + +> +423.16 +12.1 +3.58 +1.4 +5.85 +1 +0.02 +-12.54 +-1.59 +-1.84 +-0.25 +-0.49 +0.06 +1.15 + +> +863.601 + +> +244.9 + +> +2 +5 +10 + +$$$$ +1986 + -OEChem-09031415243D + + 19 19 0 0 0 0 0 0 0999 V2000 + -3.0413 0.1096 -0.0849 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3004 1.2561 -0.0551 S 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2804 1.4106 -0.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5976 -1.1019 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6277 -1.2076 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2730 0.7117 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6907 -1.2763 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6357 0.2114 1.5313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6830 -1.1093 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3219 -0.1220 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0438 0.1727 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5294 0.0106 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7111 0.9345 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3074 1.7278 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5872 -0.6498 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3608 1.0446 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7401 1.4957 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6329 0.3553 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6367 1.6310 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 2 0 0 0 0 + 1 8 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 10 2 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 +M END +> +1986 + +> +0.6 + +> +1 +9 +10 +5 +3 +6 +4 +8 +7 +2 + +> +16 +1 1.5 +10 0.32 +11 0.44 +12 0.57 +13 0.06 +14 0.37 +15 0.42 +16 0.42 +2 -0.08 +3 -0.65 +4 -0.65 +5 -0.57 +6 -0.49 +7 -0.34 +8 -0.98 +9 -0.34 + +> +3 + +> +7 +1 3 acceptor +1 4 acceptor +1 5 acceptor +1 6 donor +1 7 acceptor +1 8 donor +5 2 7 9 10 11 rings + +> +13 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +000007C200000001 + +> +16.5666 + +> +35.54 + +> +10219947 1 18407761434523677252 +10680689 15 18334298664588534781 +11062470 55 17489590077963543304 +11132069 177 18413100654419445288 +11401426 45 18410847767952679973 +12032990 46 18334862713985077010 +13675066 3 18186804677481022304 +14123238 8 18343020025322178244 +14325111 11 18409727352813935396 +18186145 218 18060140942277442864 +190213 19 16950282910020552764 +19026448 4 16226045600147161810 +19026448 5 16630526211143081476 +200 152 18059847398964662239 +20645477 70 18339356362685341638 +20671657 1 17983859161862712928 +22485316 2 18411976957930922420 +23402539 116 18342448240747844228 +23402655 69 18342451517507249676 +23557571 272 14117528648820843305 +23559900 14 18272649048542209544 +449060 50 18335987553668175708 + +> +237.7 +8.33 +1.33 +0.8 +4.15 +0.02 +-0.19 +-0.73 +-0.34 +-0.06 +0.14 +-0.77 +-0.07 +-0.04 + +> +455.708 + +> +146.5 + +> +2 +5 +10 + +$$$$ +1983 + -OEChem-09031415243D + + 20 20 0 0 0 0 0 0 0999 V2000 + 3.8509 0.4516 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5999 1.4041 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5705 -0.7171 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2066 -0.4231 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2205 0.9047 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -1.4570 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5841 1.1986 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0933 -1.1629 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5204 0.1648 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6485 0.1782 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9735 -0.5420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4436 1.7577 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4113 -2.4963 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8010 -1.7086 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9053 2.2370 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8180 -1.9726 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0655 -1.1463 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7904 0.1844 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0445 -1.1886 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9650 1.4176 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 19 1 0 0 0 0 +M END +> +1983 + +> +0.4 + +> +1 +2 + +> +17 +1 -0.53 +10 0.57 +11 0.06 +12 0.15 +13 0.15 +14 0.37 +15 0.15 +16 0.15 +2 -0.57 +20 0.45 +3 -0.55 +4 0.12 +5 -0.15 +6 -0.15 +7 -0.15 +8 -0.15 +9 0.08 + +> +2 + +> +4 +1 1 donor +1 2 acceptor +1 3 donor +6 4 5 6 7 8 9 rings + +> +11 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000007BF00000001 + +> +29.3225 + +> +20.297 + +> +10219947 1 18113338621837817764 +11062470 55 18411419518204251026 +12032990 46 18411707547554542334 +12932764 1 17203596078260793835 +13380535 76 18408886260652285810 +14144814 61 18411136913877994947 +14325111 11 18410856538196653569 +15775835 57 18272936041829235069 +16945 1 18410575114838704230 +17844478 74 18113625564592914661 +20201158 50 18335140894964588331 +20645477 70 18339636729639669727 +20871998 22 17982735177796030006 +21040471 1 18338799051918016902 +23235685 24 18409442613778059272 +23402539 116 18337099151254697655 +23402655 69 18341040836126580581 +2748010 2 18194397788770795348 +3248919 1 16877955914211802171 +528886 8 18411414033747415386 +53812653 166 18343296011552328384 + +> +209.66 +5.89 +1.4 +0.59 +2.62 +0.02 +0 +-0.3 +0 +-0.18 +0 +0 +0.01 +0 + +> +432.756 + +> +120.2 + +> +2 +5 +10 + +$$$$ +1981 + -OEChem-09031415243D + + 47 49 0 0 0 0 0 0 0999 V2000 + 7.1764 0.3916 -2.2283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1580 -4.6137 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2571 2.4483 1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6164 0.7125 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7003 0.6747 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5828 1.4369 -1.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3100 0.9837 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0625 0.6993 0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1198 0.1592 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3887 -1.0192 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2189 1.1864 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9691 -0.6721 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5890 0.2665 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7699 -2.3577 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9537 -1.6475 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5276 2.6075 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2374 1.4812 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2087 -3.3209 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5519 -2.9683 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4556 1.2124 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2722 0.5725 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3540 0.5951 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7013 1.5772 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5060 0.3407 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8531 1.3230 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7555 0.7047 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5531 -4.9079 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3921 1.0036 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8434 1.1304 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0040 -0.6751 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8598 1.0486 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8306 -2.5758 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0143 -1.4339 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5846 2.8412 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2883 2.8511 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0346 3.2769 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3098 -3.7275 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3939 0.3496 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7992 2.0542 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4140 -0.1310 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8202 1.6109 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6626 -5.9792 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9768 -4.7230 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0985 -4.3805 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2860 0.1846 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0563 1.9540 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5358 1.5262 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 26 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 29 1 0 0 0 0 + 6 47 1 0 0 0 0 + 7 29 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 15 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 18 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 22 2 0 0 0 0 + 20 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 25 2 0 0 0 0 + 23 39 1 0 0 0 0 + 24 26 2 0 0 0 0 + 24 40 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 41 1 0 0 0 0 + 27 42 1 0 0 0 0 + 27 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 45 1 0 0 0 0 + 28 46 1 0 0 0 0 +M END +> +1981 + +> +1 + +> +1 +49 +32 +33 +31 +26 +51 +9 +20 +41 +44 +13 +21 +37 +39 +38 +16 +45 +30 +52 +27 +47 +7 +35 +18 +42 +50 +12 +36 +15 +22 +48 +29 +8 +6 +4 +17 +46 +24 +5 +11 +43 +28 +34 +40 +14 +23 +25 +2 +10 +3 +19 + +> +36 +1 -0.18 +11 -0.33 +12 -0.15 +13 0.24 +14 -0.15 +15 -0.15 +16 0.18 +17 0.49 +18 0.08 +19 -0.15 +2 -0.36 +20 0.09 +21 0.66 +22 -0.15 +23 -0.15 +24 -0.15 +25 -0.15 +26 0.18 +27 0.28 +28 0.34 +29 0.66 +3 -0.57 +32 0.15 +33 0.15 +37 0.15 +38 0.15 +39 0.15 +4 -0.43 +40 0.15 +41 0.15 +47 0.5 +5 -0.57 +6 -0.65 +7 -0.57 +8 0.29 +9 -0.18 + +> +8 + +> +9 +1 2 acceptor +1 3 acceptor +1 5 acceptor +1 6 acceptor +1 7 acceptor +3 6 7 29 anion +5 8 9 10 11 12 rings +6 10 12 14 15 18 19 rings +6 20 22 23 24 25 26 rings + +> +29 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000007BD00000001 + +> +78.5975 + +> +45.818 + +> +10165383 225 18334297565066539773 +105312 117 18260828232584873278 +10693767 8 17774718662761818878 +11796584 16 14261350297299377469 +11991303 11 18114750433296656427 +12202916 173 17846782889167832854 +12293681 160 18202003222163634737 +12293681 25 17486810508722250942 +12516196 113 9943806698759578045 +12730499 353 18409166598105669859 +13150687 139 18337118878034707510 +13540713 4 17913207847986913824 +13540713 5 17910964543064821161 +13911987 19 18409738347983019081 +14294032 229 18113897208458193455 +14790565 3 18126588750771016680 +14931854 50 18271257023460627884 +15183329 4 17561366158476017877 +15475509 35 13398623927149945693 +15484559 13 18271235037280673823 +15775530 1 17336727376945679385 +15840311 113 13984659222819340893 +15961568 22 17240483572713847773 +17492 54 18412550890163250946 +17980427 23 13768220427431491619 +19301679 30 9655035358444710469 +19319366 153 18340194194809233759 +19958102 18 18266198170919815844 +20775438 99 18060415794446953566 +21304303 94 18272091556712208126 +21307412 95 18129963246846374470 +21344244 181 17775292668029839886 +21344244 246 18129105537314078782 +21521239 73 17346598569280718124 +21637258 2 14692569905468788597 +21781051 124 18260837019950967282 +22393880 68 18201427134453802583 +23559900 14 18129114467289317912 +23576562 1 17970918987950689780 +25147074 1 18057610850031518209 +25223398 141 18116721900779320571 +2838139 119 17095234847682983389 +3103668 31 18121499322348422495 +340366 18 18189064260045019300 +3472631 163 16443072702885723509 +4015057 19 17418100970424555144 +4058900 60 18262242114681405779 +45266715 3 18270696259983677606 +46194498 28 17970340409122682151 +465052 167 10735872893640212833 +59755656 215 18412260623541842817 +9658208 31 18339635771296999163 +9709674 26 17915472799322748864 + +> +558.48 +15.43 +4.14 +1.64 +12.51 +7.91 +-0.58 +-13.14 +-12.09 +1.79 +0.8 +-0.75 +-0.97 +1.26 + +> +1203.449 + +> +308.3 + +> +2 +5 +10 + +$$$$ +1978 + -OEChem-09031415243D + + 52 52 0 1 0 0 0 0 0999 V2000 + 1.9616 1.3889 0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6059 1.8639 1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1121 2.1441 -1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2584 -0.2762 1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7381 -1.6582 0.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3247 0.1202 -0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0054 0.5919 1.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3435 -0.3432 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0283 -2.5088 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5046 0.7940 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1006 -2.1652 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8820 -3.9725 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6705 1.0808 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2389 1.0561 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9801 0.4439 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0863 0.7376 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2233 0.7869 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5485 0.4685 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6412 -0.4807 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8116 -0.8383 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1561 1.3602 -2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3416 -0.1971 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0929 -1.1146 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9609 0.7180 -3.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4448 0.2072 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4363 -0.4305 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0280 0.1336 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0688 -2.3762 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1015 -2.0820 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3395 1.4883 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0457 -0.1731 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0470 -2.2358 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2777 -1.1569 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2577 -2.8585 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8641 -4.1960 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5736 -4.2311 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1045 -4.6316 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1840 2.2341 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4427 0.7276 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0601 0.8278 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1824 0.2626 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4575 -1.3044 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8945 0.4086 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5590 0.1279 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9895 -0.0206 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5565 -1.7213 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3964 -0.2367 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9054 -1.3664 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9590 -1.9532 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2999 1.3409 -3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5515 -0.2910 -3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9337 0.6290 -3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 38 1 0 0 0 0 + 3 21 2 0 0 0 0 + 4 22 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 44 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 12 37 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 24 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 24 52 1 0 0 0 0 +M END +> +1978 + +> +1 + +> +1 +53 +61 +92 +55 +85 +46 +28 +31 +58 +66 +77 +73 +94 +76 +88 +90 +84 +42 +60 +34 +47 +79 +25 +67 +27 +50 +89 +7 +57 +72 +48 +56 +30 +93 +62 +68 +24 +81 +29 +69 +18 +65 +64 +15 +35 +52 +10 +49 +83 +11 +44 +9 +45 +51 +4 +82 +33 +12 +86 +91 +74 +16 +59 +8 +40 +23 +21 +5 +71 +63 +43 +13 +19 +36 +54 +80 +38 +37 +32 +78 +26 +2 +87 +3 +14 +70 +6 +17 +39 +75 +41 +22 +20 + +> +26 +1 -0.36 +10 0.28 +13 0.08 +14 0.09 +15 0.12 +16 -0.15 +17 -0.15 +18 -0.15 +19 0.06 +2 -0.68 +21 0.42 +22 0.57 +24 0.06 +29 0.36 +3 -0.57 +38 0.4 +39 0.15 +4 -0.57 +40 0.15 +41 0.15 +44 0.37 +5 -0.9 +6 -0.55 +7 0.28 +8 0.27 +9 0.27 + +> +11 + +> +11 +1 1 acceptor +1 2 acceptor +1 2 donor +1 23 hydrophobe +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +1 6 donor +3 9 11 12 hydrophobe +6 13 14 15 16 17 18 rings + +> +24 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +000007BA00000001 + +> +53.4098 + +> +55.832 + +> +11954058 11 18271533000510038326 +12617007 42 17313106362656139132 +12623949 98 18272374114110393798 +12633257 1 17417802899356745318 +13533116 47 18060135444740513931 +13583140 156 17916566683868679448 +14211702 104 18265618857142081115 +14251757 52 8502384326168450431 +15183329 4 16732701632606502831 +15342816 4 17241038813179372744 +15475509 35 18343865493940568679 +15475509 8 17387699306254412261 +15664445 248 17458349602839342068 +1813 80 17676486116345544085 +18222031 100 17676205762539829569 +19377110 9 14620790497358947613 +20388580 30 17822300062818487324 +20397935 70 18343021099132944235 +20567600 75 18339351990582415109 +212916 134 13758061996304784828 +21421861 104 17275391984014771830 +22956985 138 16054936194945135780 +23016692 55 16950280698518642299 +23557571 272 17604141516119890228 +25222932 49 17559384971487365007 +29717793 49 17967247633590758141 +3004659 81 14273725231928959664 +345986 75 17274535408886378706 +4072396 5 15769774654594305025 +4093350 32 18187366575030708781 +427121 178 13039181494640115660 +4340502 62 18131060585051899848 +465052 167 17346599664328430354 +5104073 3 15410077127103436675 +513532 50 17095814320528209286 +56616090 13 9078529513548197322 +58807428 26 15267333003413276996 +8988823 20 18131631192441379785 + +> +460.47 +14.36 +2.63 +2.3 +31.32 +2.91 +-1.68 +9.42 +4.3 +-5.33 +-0.24 +-1.92 +-1.09 +0.78 + +> +922.946 + +> +271.9 + +> +2 +5 +10 + +$$$$ +1935 + -OEChem-09031415243D + + 29 31 0 0 0 0 0 0 0999 V2000 + 0.0175 -1.5501 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0127 2.6440 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7042 0.4482 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4938 1.2997 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6507 -0.9029 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1968 0.5400 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4066 -1.6755 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1469 -0.8518 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0182 1.2248 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2317 0.5262 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1840 -0.8800 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4680 1.1948 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3892 -1.5770 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6588 0.4741 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6189 -0.9142 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6262 0.9777 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7239 0.2931 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6312 1.6863 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4758 2.1506 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5475 -1.4872 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6387 -0.7514 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5356 -2.0246 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2935 -2.5629 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5578 2.2757 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3844 -2.6653 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8551 3.1524 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8646 3.1830 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6124 0.9930 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5426 -1.4855 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 2 0 0 0 0 + 1 11 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 26 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 +M END +> +1935 + +> +0.4 + +> +1 + +> +18 +1 -0.62 +11 0.31 +12 -0.15 +13 -0.15 +14 -0.15 +15 -0.15 +2 -0.9 +24 0.15 +25 0.15 +26 0.4 +27 0.4 +28 0.15 +29 0.15 +4 0.14 +6 -0.14 +7 0.14 +8 0.17 +9 0.1 + +> +0.8 + +> +6 +1 1 acceptor +1 2 cation +1 2 donor +6 1 6 8 9 10 11 rings +6 10 11 12 13 14 15 rings +6 3 4 5 6 7 8 rings + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +0000078F00000001 + +> +52.0055 + +> +30.501 + +> +10411042 1 15672386907455982976 +10608611 8 18410570690927664693 +10967382 1 18410855451607006862 +11132069 177 18411693296652314888 +11471102 20 18411132541369198558 +11806522 49 18338232790550306119 +12032990 46 18410860953396796518 +12382932 28 18412544288524184424 +13140716 1 18338797814571764746 +13221675 6 18410855464423310982 +13296908 3 18409449184798642219 +13380535 76 18411417297685488734 +14144814 61 18411700976022250091 +14325111 11 18410293609691681996 +15196674 1 18410573985156738887 +15219456 202 18411417319159922407 +15442244 35 18194401083090131362 +15536298 74 18343021099317235722 +16945 1 18194680607866593063 +17844478 74 18041001734803754565 +18186145 218 17894345562186545238 +200 152 18060128865288167215 +20201158 50 18410292497337551715 +20510252 161 18272652298856935752 +20645477 70 18341046328962789543 +21029758 11 18342730824032014153 +21267235 1 18410583880772367106 +21501502 16 18410576184195831682 +221490 88 18263651834121451098 +2334 1 18410575119059896454 +23402539 116 18271795813674233382 +23402655 69 18269260302071130709 +23463225 33 18409167709969423254 +23559900 14 18340482258565904242 +2748010 2 18411417314886054270 +3071541 158 18260829340586462253 +3312278 4 18410014325148266433 +335352 9 18050567339625229695 +34934 24 18411128143333366698 +5104073 3 18410292501590101123 +528886 8 18411694383273843962 +537710 114 18410017653822066196 +53812653 166 18271239525357642832 +69090 78 18343295968587032407 +7364860 26 18197216073101327208 +8809292 202 18260553367689665587 +9709674 26 18411423920614963870 + +> +298.73 +6.32 +2.06 +0.62 +0.24 +0.47 +0 +-0.98 +0 +0.08 +-0.02 +0.06 +-0.01 +0.11 + +> +661.188 + +> +158.8 + +> +2 +5 +10 + +$$$$ +1892 + -OEChem-09031415243D + + 28 29 0 0 0 0 0 0 0999 V2000 + -0.3589 -2.3900 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6432 -0.0605 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9752 0.1974 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6456 0.3066 -0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6944 1.1750 0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6578 -1.2456 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5111 2.2094 -0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3447 -0.0493 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3273 1.1330 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7718 -0.5691 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2616 -1.3393 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4250 -0.0364 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6954 1.6764 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4644 -0.9636 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3662 2.4595 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3917 -2.5035 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4725 -0.0248 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4369 -1.4479 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6152 2.2274 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2996 -1.6390 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7693 -1.4603 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4367 2.3337 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9250 2.9929 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2295 3.0435 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7522 -3.3786 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8740 -2.5561 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1742 -2.5069 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4109 -0.0976 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 2 0 0 0 0 + 2 12 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 27 1 0 0 0 0 +M END +> +1892 + +> +0.6 + +> +1 +2 +3 + +> +18 +1 -0.57 +10 0.26 +11 0.71 +12 0.69 +13 0.04 +14 0.28 +15 0.3 +16 0.3 +19 0.15 +2 -0.57 +28 0.4 +3 -0.68 +4 0.05 +5 -0.42 +6 -0.42 +7 -0.57 +8 -0.24 +9 0.29 + +> +2 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 3 donor +3 4 7 13 cation +5 4 7 8 9 13 rings +6 5 6 8 9 11 12 rings + +> +16 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000076400000001 + +> +23.287 + +> +35.635 + +> +10219947 1 18337110180588243237 +10493431 412 17907582780247520241 +10967382 1 18338509863021709252 +10980938 120 18337107994080526993 +11132069 177 18342447183842893842 +11471102 22 18335994116008737779 +12251169 10 18342745104724017755 +12382932 28 18339081613484569355 +13140716 1 18194395821881619146 +13380535 21 18122065574645475164 +14251717 144 18339918316227208823 +14790565 3 18338814410637567908 +15219456 202 18335980857571314781 +15309172 13 18339924913048893051 +16945 1 18411125957448084358 +17844478 74 18186520999186114893 +17990270 104 18337382730390765250 +193761 8 18194958535189891292 +20645477 70 18335968840305613919 +21501502 16 18266176132424670157 +2334 1 17833823155431761286 +23463225 33 18409165515077695661 +23559900 14 17406544811460319206 +2748010 2 18124019144867626358 +458136 41 18265066892859700340 +58807428 26 18122885780608375616 +7364860 26 18341890805753801428 +81228 2 17117752549830705312 +8809292 202 18045784477135280771 + +> +291.74 +5.33 +2.66 +0.78 +2.24 +0.07 +0.08 +0.62 +1.5 +-1.54 +-0.1 +0.51 +0 +0.17 + +> +619.693 + +> +164.1 + +> +2 +5 +10 + +$$$$ +1302 + -OEChem-09031415243D + + 31 32 0 1 0 0 0 0 0999 V2000 + -4.6895 -0.1780 0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0777 0.7728 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0866 1.2314 1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1405 -0.4059 -0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6713 -0.5876 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5809 0.3312 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0963 -0.9307 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8055 0.4861 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1643 -1.8284 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2102 -2.0002 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5518 0.0046 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4671 1.4008 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4826 -1.0856 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3484 -0.0119 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7362 0.6114 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8415 1.2289 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5174 0.9610 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6430 -1.3562 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2037 1.4556 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8246 -2.6752 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5841 -2.9789 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6394 -0.0288 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1112 -0.6733 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2253 1.0232 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0922 2.3793 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8950 -2.0493 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4566 2.1042 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4383 1.4306 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5523 0.6488 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4570 1.2992 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3020 1.7654 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 15 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 22 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 16 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 +M END +> +1302 + +> +0.6 + +> +1 +10 +7 +11 +2 +9 +8 +3 +5 +12 +6 +4 + +> +21 +1 -0.36 +10 -0.15 +12 -0.15 +13 -0.15 +14 0.08 +15 0.66 +16 -0.15 +17 0.28 +19 0.15 +2 -0.65 +20 0.15 +21 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.5 +3 -0.57 +4 0.2 +5 -0.14 +8 -0.15 +9 -0.15 + +> +3 + +> +7 +1 1 acceptor +1 11 hydrophobe +1 2 acceptor +1 3 acceptor +3 2 3 15 anion +6 5 6 7 8 9 10 rings +6 6 7 12 13 14 16 rings + +> +17 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000051600000001 + +> +54.6293 + +> +35.606 + +> +11132069 177 18335142003097740679 +11401426 45 18407757041357611485 +11543360 7 16487247798686964319 +12119455 92 17703788141568060158 +12236239 1 17167864183946809188 +12251169 10 17821726152388075092 +12403259 415 18334570196943062188 +12403814 3 17022900164420524543 +12670546 56 14706921839578293677 +12969540 114 18271509932641339053 +13140716 1 18116718615181813913 +13214271 11 18408603695291750743 +13380535 76 18260552212253843907 +13533116 47 14490187185405831665 +13538477 17 17386294323662406810 +13583140 156 15864617453663777423 +13760787 19 16009324196122745234 +15196674 1 18335139744214098171 +15375358 24 18186241710716990507 +15536298 74 18338237050873124575 +16945 1 18261115204987931759 +17834072 33 17060330851649752557 +17846911 113 18335419079748280899 +18186145 218 18131075913415593594 +19784866 240 14763802827732098676 +20279233 1 18272939336248655190 +20510252 161 18341049610433776665 +20645477 56 18341895211862797918 +20645477 70 16917077611896737398 +22854114 59 18411700984812670697 +23402539 116 18410003373155936535 +23557571 272 18058451078525582031 +23559900 14 18411708686153288894 +2748010 2 18044377132327087351 +34934 24 18408597046787767615 +350125 39 18117559522533788846 +4047638 21 18131353003278265190 +4072396 5 17967802830558491555 +4340502 62 16081094749533834993 +449060 62 18334862675578486095 +474 4 17988359368555161944 +4990 188 17917718971758676727 +5104073 3 18189621532272741137 +5374978 207 18334289838356856250 +537710 114 18260274035764277685 +53812653 166 18411978070343282954 +6333272 397 18335701667459391104 +633830 44 18130787845574653405 +69090 78 18131629010566682927 +7364860 26 18268145349545821314 + +> +332.24 +9.38 +1.62 +0.98 +3.19 +0.53 +-0.15 +-3.55 +0.66 +0.21 +0.17 +-1.19 +-0.2 +0.56 + +> +715.996 + +> +183.5 + +> +2 +5 +10 + +$$$$ +1203 + -OEChem-09031415243D + + 35 37 0 1 0 0 0 0 0999 V2000 + 0.4554 0.7571 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0198 -1.3181 1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3334 -2.1453 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8215 2.5776 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1189 -0.8225 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8048 0.9634 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0528 -1.6121 0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3707 -0.3857 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4880 -1.9916 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3596 -0.7696 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8044 0.5129 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8267 -0.0272 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7534 -0.9121 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6318 1.6361 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8188 -0.5931 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1694 0.8683 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5779 0.2096 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0172 1.4831 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1571 -0.2628 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5076 1.1987 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5014 0.6331 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6030 -2.4707 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2554 -0.6034 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5007 -2.5079 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8879 -2.6664 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1897 2.6282 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5491 -1.2932 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9590 -1.2961 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4138 1.3149 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6594 0.0989 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7622 1.8965 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3002 -2.0460 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2661 3.3752 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6962 -1.4158 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8521 1.5945 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 2 0 0 0 0 + 11 14 2 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 20 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 30 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 31 1 0 0 0 0 +M END +> +1203 + +> +0.6 + +> +8 +5 +9 +14 +20 +15 +22 +12 +23 +17 +11 +10 +24 +2 +21 +16 +6 +13 +25 +19 +3 +7 +4 +18 +1 + +> +31 +1 -0.36 +10 -0.14 +11 0.08 +12 -0.14 +13 0.08 +14 -0.15 +15 -0.15 +16 -0.15 +17 -0.15 +18 0.08 +19 0.08 +2 -0.68 +20 -0.15 +21 0.08 +26 0.15 +27 0.15 +28 0.4 +29 0.15 +3 -0.53 +30 0.15 +31 0.15 +32 0.45 +33 0.45 +34 0.45 +35 0.45 +4 -0.53 +5 -0.53 +6 -0.53 +7 0.28 +8 0.42 +9 0.14 + +> +1.8 + +> +10 +1 1 acceptor +1 2 acceptor +1 2 donor +1 3 donor +1 4 donor +1 5 donor +1 6 donor +6 1 7 8 9 10 11 rings +6 10 11 13 14 17 18 rings +6 12 15 16 19 20 21 rings + +> +21 + +> +0 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +90 + +> +000004B300000008 + +> +59.9404 + +> +50.784 + +> +10411042 1 17760649170835656874 +10595046 47 18272650173132726693 +10912923 1 18131070433053154673 +11471102 20 18335420158296820614 +12107183 9 17623298173428154049 +12236239 1 18343865498709679005 +12403259 415 17676203546268029317 +12616971 3 18341895152128855567 +13140716 1 18260550048012320250 +13167823 11 18272931609354647903 +13631057 29 18195521730727134063 +13760787 5 18411416198563764037 +14528608 73 18342739649772991876 +14739800 52 17631717375208541968 +15196674 1 18410857680758298039 +15342168 16 18115315603953651644 +15375358 24 16805318890594390677 +15848702 151 18199189490457082542 +17834072 33 18343863316497014711 +18186145 218 18114180826280569534 +19784866 240 16414931721270864054 +200 152 18272085002918577055 +204376 136 17968098658957293691 +20612939 158 18409448076976460060 +20645477 70 18410009914623425270 +21033648 144 18261387883961142022 +21033648 29 17095516288463219397 +21267235 1 18341903939268225703 +21709351 56 18339357444526035244 +22079108 93 18114188553301158371 +23402539 116 17846492621823497613 +23402655 69 18342738554735380646 +23557571 272 15123517951815092776 +23558518 356 17391358781388228490 +23559900 14 18335986441461387738 +29717793 49 17988639658215480789 +335352 9 18409169927158979030 +34797466 226 15841269358428766528 +4340502 62 17967825929435974331 +474 4 18334859462826910644 +5104073 3 18335421291698845043 +542803 24 18412262835333585485 +602551 16 15697420226518036815 +633830 44 18335421244512200223 +67856867 119 18201429307607216128 +69090 78 18410290328484653302 +7495541 125 16845281765792324683 +8272917 22 18341618088104852166 +9981440 41 17405693157234727560 + +> +396.95 +11.38 +2 +1.01 +5.2 +0.08 +-0.13 +3.26 +1.59 +-2.45 +-0.12 +0.98 +-0.17 +-1.17 + +> +876.493 + +> +211.8 + +> +2 +5 +10 + +$$$$ +1130 + -OEChem-09031415243D + + 35 36 0 0 0 0 0 0 0999 V2000 + 1.9482 -1.4031 1.1960 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4560 0.0914 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6647 -0.1068 -0.4941 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.7201 -0.8639 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3468 1.4253 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1229 -2.0011 -1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8552 0.5579 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4220 0.3112 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7054 -0.0313 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0761 0.3463 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7205 0.2785 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5294 -1.1531 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0649 1.7455 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1629 -0.3197 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5409 -0.8301 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1791 1.3888 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0566 0.2813 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3540 0.2828 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4020 -0.3228 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2781 1.3283 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2626 0.1017 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1989 1.4358 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3095 -1.8183 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9023 1.5202 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4056 2.5652 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0918 2.1165 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0461 -0.0562 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1119 -1.4104 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6093 2.3123 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6183 -1.9106 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7405 -2.8004 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4969 1.0593 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6162 -0.7269 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2975 0.9253 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1484 0.6543 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 15 2 0 0 0 0 + 4 17 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 2 0 0 0 0 + 6 15 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 18 35 1 0 0 0 0 +M CHG 1 3 1 +M END +> +1130 + +> +0.6 + +> +31 +16 +75 +79 +60 +7 +30 +32 +57 +34 +18 +78 +67 +3 +29 +50 +45 +70 +11 +81 +52 +14 +6 +74 +80 +53 +12 +51 +2 +47 +73 +56 +26 +54 +68 +13 +77 +15 +28 +83 +38 +61 +46 +66 +23 +5 +76 +44 +65 +19 +27 +33 +25 +58 +62 +10 +24 +49 +82 +17 +20 +40 +22 +35 +55 +1 +59 +69 +41 +21 +71 +36 +8 +42 +63 +43 +48 +4 +72 +64 +9 +37 +39 + +> +23 +1 -0.08 +10 0.18 +11 -0.14 +12 0.22 +13 0.18 +14 0.28 +15 0.41 +16 0.16 +17 0.48 +18 0.14 +2 -0.68 +23 0.15 +29 0.15 +3 -0.18 +30 0.4 +31 0.4 +32 0.4 +4 -0.62 +5 -0.62 +6 -0.9 +7 0.15 +8 0.66 +9 -0.14 + +> +4 + +> +7 +1 2 acceptor +1 2 donor +1 6 donor +3 4 5 17 cation +3 4 6 15 cation +5 1 3 7 9 12 rings +6 4 5 11 15 16 17 rings + +> +18 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000046A0000001F + +> +47.9658 + +> +35.656 + +> +12236239 1 18410011052377905517 +12251169 10 18334576836941110197 +124424 183 15339114654555927262 +12507560 40 18265054635323484117 +13140716 1 17750242580713485498 +13214271 11 17458338603111573133 +13965767 371 17692837903293508249 +14251718 22 13479134601316174704 +14341114 176 18336834099742297034 +14386348 63 15502376720800705993 +15048467 5 17203605995946968048 +15209289 33 18113618993060823954 +15209294 21 18342170055552357034 +15375462 189 18187358818282452888 +15527383 91 17676490544509703733 +17834072 33 11530487731315879210 +1813 80 17604158025836857902 +19050596 39 18335987549109308409 +19862831 5 10159691404626459929 +200 152 15791729706998694433 +20028762 73 18115313409162703235 +20645477 56 17917992763260375529 +20871999 31 11963383051151502687 +22224240 67 18113336426972529354 +231179 274 14908181949721476636 +23402539 116 15482664676401397096 +23493267 7 17132109139179207554 +23557571 272 16271642390527559039 +23559900 14 17416989312339089916 +23622692 88 18410576180138404013 +25 1 13902189274692577613 +26918003 58 17458348546251104569 +3009799 131 12031783652820979162 +465052 167 16732989725848176978 +474229 33 16515685542032674730 +59755656 520 17132110226322502447 +633830 44 16916768718001685298 + +> +348.49 +10.94 +1.52 +1.26 +5.72 +0.1 +-0.14 +-0.47 +4.45 +0.12 +-0.21 +-0.95 +-0.14 +-0.86 + +> +719.529 + +> +203.3 + +> +2 +5 +10 + +$$$$ +1054 + -OEChem-09031415243D + + 23 23 0 0 0 0 0 0 0999 V2000 + 1.6380 1.8421 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3948 2.4034 0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9071 -1.2315 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3042 -1.6957 0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3260 0.5362 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8938 -0.6945 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0558 0.6523 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8197 -0.4833 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1950 1.7320 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3670 -0.8770 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0427 -1.7698 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3087 -0.4142 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7279 2.4332 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1643 1.4778 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5968 -1.6880 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8868 0.0051 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4241 -2.7569 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7142 0.2850 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7556 -1.3946 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6192 -0.1121 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6038 1.7639 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9534 3.1781 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3284 -1.8980 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 20 1 0 0 0 0 +M END +> +1054 + +> +0.6 + +> +1 +2 +5 +3 +4 + +> +16 +1 -0.53 +10 0.42 +11 0.16 +12 0.14 +17 0.15 +2 -0.68 +21 0.45 +22 0.4 +23 0.4 +3 -0.68 +4 -0.62 +5 -0.14 +6 -0.14 +7 0.08 +8 0.17 +9 0.42 + +> +2 + +> +7 +1 1 donor +1 2 acceptor +1 2 donor +1 3 acceptor +1 3 donor +1 4 acceptor +6 4 5 6 7 8 11 rings + +> +12 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +3 + +> +0000041E00000001 + +> +31.8886 + +> +35.522 + +> +11206711 2 18334297547965642526 +12423570 1 8199044249766361769 +13380535 21 18051145695906163022 +14617773 55 18200609075948365601 +16945 1 18408328804067349226 +17775402 16 18192147316144364941 +193761 8 18048595915361419234 +21040471 1 17977105652253986512 +21501502 16 18193274096646376490 +2334 1 17760091009411450794 +23552423 10 18333734619355142999 +23559900 14 17981897346453243526 +241688 4 18117834400324435168 +2748010 2 17903929099113795618 +5084963 1 18272654558231077850 +63268167 104 18123188167443265595 + +> +224.37 +3.7 +2.26 +0.76 +0.93 +0.85 +0 +-0.82 +-0.44 +-0.71 +0.23 +-0.27 +0.06 +-0.47 + +> +464.978 + +> +128.3 + +> +2 +5 +10 + +$$$$ +1046 + -OEChem-09031415243D + + 14 14 0 0 0 0 0 0 0999 V2000 + -2.3259 1.1655 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3019 -1.1915 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8445 1.1509 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4031 -1.1264 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2605 0.0334 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4971 1.1839 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7102 0.0827 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6492 -1.2245 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4070 -0.0741 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0621 2.1765 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1018 -2.2084 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4896 -0.1015 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9248 -2.0217 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4175 -1.1465 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 2 0 0 0 0 + 2 5 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 12 1 0 0 0 0 +M END +> +1046 + +> +0.4 + +> +1 +3 +2 +4 + +> +14 +1 -0.57 +10 0.15 +11 0.15 +12 0.15 +13 0.37 +14 0.37 +2 -0.62 +3 -0.62 +4 -0.8 +5 0.4 +6 0.16 +7 0.54 +8 0.16 +9 0.16 + +> +1 + +> +5 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 donor +6 2 3 5 6 8 9 rings + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000041600000001 + +> +23.1502 + +> +25.375 + +> +12897270 3 18337951293924432359 +14325111 11 18410855490446302852 +18185500 45 18340205180886521018 +19973954 147 18410014338186382861 +21040471 1 18338517568282767392 +23402655 69 18268695135788250517 +23552423 10 18333454231084396422 +29004967 10 18409451362484023098 +5084963 1 18271811275535308824 + +> +164.4 +3.4 +1.44 +0.58 +0.82 +0.02 +0 +0.09 +0 +-0.05 +0 +-0.03 +0 +0 + +> +342.608 + +> +92.5 + +> +2 +5 +10 + +$$$$ +938 + -OEChem-09031415243D + + 14 14 0 0 0 0 0 0 0999 V2000 + -2.2827 -1.2029 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4704 1.0624 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7570 -1.2165 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3036 0.0481 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4175 1.2369 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4071 -1.1414 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8075 1.2006 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4237 -0.0404 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7560 0.0531 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0859 2.1999 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0752 -2.1137 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3902 2.1147 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5056 -0.1232 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2636 -1.1870 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 6 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 1 0 0 0 0 +M END +> +938 + +> +0.4 + +> +1 +2 + +> +14 +1 -0.65 +10 0.15 +11 0.15 +12 0.15 +13 0.15 +14 0.5 +2 -0.57 +3 -0.62 +4 0.09 +5 -0.15 +6 0.16 +7 -0.15 +8 0.16 +9 0.63 + +> +1 + +> +5 +1 1 acceptor +1 2 acceptor +1 3 acceptor +3 1 2 9 anion +6 3 4 5 6 7 8 rings + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +000003AA00000001 + +> +24.4914 + +> +25.429 + +> +12897270 3 18337951315399249343 +14325111 11 18410574028344003040 +16945 1 18338797793197239044 +18185500 45 18340205193797790170 +19973954 147 18409732880400103877 +21040471 1 18266458887602341280 +23402655 69 18268696248190028941 +23552423 10 18333453144457638054 +2748010 2 18411138047559437556 +29004967 10 18408606950444074272 +5084963 1 18271529817727963320 + +> +168.5 +3.39 +1.47 +0.59 +0.88 +0.03 +0 +-0.06 +0 +-0.1 +0 +-0.04 +-0.01 +0 + +> +353.171 + +> +94.6 + +> +2 +5 +10 + +$$$$ +932 + -OEChem-09031415243D + + 32 34 0 1 0 0 0 0 0999 V2000 + 0.0445 -0.7887 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7545 2.9395 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1138 1.8512 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2925 -2.8909 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2197 -0.5951 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6674 0.3326 0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2458 1.6335 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1518 0.0850 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0472 0.5970 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2359 1.8297 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4059 -0.6441 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4402 0.6687 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1630 -1.8163 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9684 -0.0400 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7005 -0.0186 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1908 -0.5075 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5543 -1.7469 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3357 -0.2690 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0678 -0.2475 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8854 -0.3726 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4339 0.3844 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7756 2.4844 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4286 1.6250 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6709 -2.7841 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5552 0.0382 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0789 0.0640 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2759 -0.4621 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9676 -0.3654 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4833 -0.3288 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0696 1.6786 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2351 -2.6586 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4271 -0.6384 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 14 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 2 0 0 0 0 + 11 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 19 2 0 0 0 0 + 15 26 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 27 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 28 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 29 1 0 0 0 0 +M END +> +932 + +> +0.6 + +> +1 +2 +3 +4 +5 + +> +29 +1 -0.36 +10 0.42 +11 0.08 +12 0.08 +13 -0.15 +14 -0.15 +15 -0.15 +16 -0.15 +17 0.08 +18 -0.15 +19 -0.15 +2 -0.57 +20 0.08 +24 0.15 +25 0.15 +26 0.15 +27 0.15 +28 0.15 +29 0.15 +3 -0.53 +30 0.45 +31 0.45 +32 0.45 +4 -0.53 +5 -0.53 +6 0.42 +7 0.06 +8 -0.14 +9 0.09 + +> +1.6 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 donor +1 4 donor +1 5 donor +6 1 6 7 9 10 11 rings +6 8 14 15 18 19 20 rings +6 9 11 12 13 16 17 rings + +> +20 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +42 + +> +000003A400000001 + +> +57.1432 + +> +40.627 + +> +10411042 1 18194401096502781150 +10912923 1 17775289374169302715 +11471102 20 18409167740013303136 +11796584 16 16515682217453739826 +12107183 9 17911812266988603433 +12236239 1 17846782927527132233 +12553582 1 18340770347454809686 +12670546 56 17846780715271224817 +13134695 92 18411135840020587740 +13140716 1 18051691341700314056 +13167823 11 18130787863002487719 +13533116 47 18272650164722205251 +13544592 145 17966972716770788683 +13544653 18 18335425625310108060 +13862211 1 18338234865420683466 +13955234 65 18340485685327503208 +14386348 63 17821730550582292323 +14739800 52 16629947941436968392 +14790565 3 17904209474859109764 +15196674 1 18410573942249588781 +15375462 189 18060138747258984960 +15848702 151 18412547583154529415 +15961568 22 16153995775816220404 +16945 1 18410295852155461268 +17349148 13 17846780711034117271 +17357779 13 18114170922175851245 +1813 80 18200606786772715838 +18222031 100 18271244928563761478 +200 152 18272086102577871905 +20028762 73 18130783430206797126 +20279233 1 17749392581021324323 +20645477 70 18335135392905805654 +21065198 48 18131358488072886857 +21065201 7 16588021308011597595 +21267235 1 18341056233378757550 +21641784 216 17969523545145810964 +221357 26 18261384530156296565 +221490 88 18335983052420961404 +22182313 1 18262780892622565436 +22224240 67 18200020889526911464 +2255824 54 18270403909495216028 +22646028 1 17988924470476783875 +23175994 123 18113341899341203757 +23557571 272 17167855357525519293 +23559900 14 17385448725726135674 +2748010 2 18265604391301240372 +2871803 45 18114181891432511050 +312423 11 18269850739150516656 +33824 294 18409164437578864202 +345986 75 18059008367991254122 +34797466 226 16588036722464860183 +42630746 31 18341894125758350316 +46194498 28 17531249495308006709 +465052 167 18342462534140925783 +474 4 18126563650723792408 +5104073 3 18339643343424822625 +5281201 14 18040434378108529413 +573450 72 17203611476061435011 +602551 16 15051441769306368365 +77492 1 17775571965848046505 +7970288 3 18266457603160356258 +8272917 22 18412266159332382645 +9709674 26 18188495786684319595 +9981440 41 17334760372181838777 + +> +382.24 +10.82 +2.18 +0.93 +8.91 +0.34 +-0.06 +-3.88 +0.02 +-3.74 +0.09 +1.12 +-0.04 +0.02 + +> +848.765 + +> +203.4 + +> +2 +5 +10 + +$$$$ +896 + -OEChem-09031415243D + + 33 34 0 0 0 0 0 0 0999 V2000 + -1.3636 3.0246 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7267 0.6738 0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0703 -2.3711 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3445 -0.6100 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1101 -1.7944 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8590 -0.6075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2503 -1.8778 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0848 -0.9972 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8813 -2.8618 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3739 -1.8247 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6110 0.7654 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0788 -0.0792 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5962 1.6950 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8103 1.2770 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0269 0.5423 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8456 1.6577 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1024 3.3879 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3526 -2.8116 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3966 -1.0685 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6921 -3.9263 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3454 -1.9117 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2780 -2.6566 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8284 -2.9350 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3442 1.0364 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0243 -0.4036 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5659 2.0117 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7948 -0.6075 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0749 2.6144 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5238 1.5023 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8151 1.6892 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0896 4.4796 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7249 3.1112 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0217 2.9900 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 15 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 24 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 +M END +> +896 + +> +0.6 + +> +1 +13 +50 +55 +28 +16 +42 +48 +27 +15 +62 +60 +65 +61 +36 +4 +20 +58 +41 +17 +59 +21 +2 +63 +47 +57 +40 +56 +22 +64 +54 +37 +51 +7 +31 +53 +26 +8 +49 +39 +32 +11 +5 +33 +38 +52 +23 +45 +43 +12 +14 +9 +34 +44 +35 +10 +25 +29 +46 +6 +30 +24 +3 +19 +18 + +> +22 +1 -0.36 +10 0.3 +11 -0.15 +12 -0.15 +13 0.08 +14 -0.15 +15 0.57 +16 0.06 +17 0.28 +2 -0.57 +20 0.15 +23 0.27 +24 0.15 +25 0.15 +26 0.15 +27 0.37 +3 0.03 +4 -0.73 +5 -0.18 +7 0.18 +8 -0.15 +9 -0.3 + +> +5 + +> +7 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +1 4 donor +5 3 5 6 8 9 rings +6 6 8 11 12 13 14 rings + +> +17 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +0000038000000001 + +> +32.7119 + +> +35.612 + +> +10967382 1 18410853274190255273 +11640471 11 17676780867509025316 +13027679 85 18194690495324420133 +13140716 1 17978229692519098697 +13965767 371 16608554374032828400 +1420 336 18266184924512803916 +14787075 74 17896612875907719035 +14790565 3 18341057316043312793 +15006816 218 16754940689043299904 +16945 1 18195239147136872059 +19591789 44 18120376712306458779 +19765921 60 17749382706469569763 +20510252 161 18342458093286620745 +21141583 151 18124894583888822372 +21524375 3 17972887951224859043 +2334 1 18410572855759727185 +23419403 2 17326855944455494142 +23557571 272 18201719608641642450 +23559900 14 18342173410755765088 +2748010 2 18337115553281152647 +353137 74 18409164389875307419 +44154327 71 18267028250037128041 +526903 126 18410576235872810256 +537710 114 18408601466050490037 +7832392 63 17187566044572678455 +9981440 41 18116712022929254594 + +> +328.15 +4.94 +3.77 +0.97 +2.92 +1.2 +-0.06 +0.99 +-1.27 +-0.81 +0.74 +0.39 +0.23 +-0.66 + +> +695.133 + +> +185.3 + +> +2 +5 +10 + +$$$$ +564 + -OEChem-09031415243D + + 22 21 0 0 0 0 0 0 0999 V2000 + -3.9002 -0.7200 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9187 1.3278 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6948 0.4169 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9923 -0.5537 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3095 0.2499 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2486 0.3228 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5289 -0.6705 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5451 -0.4816 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8236 0.1085 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0231 -1.2109 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0038 -1.2047 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3524 0.8712 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3250 0.9359 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2592 0.9418 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1886 1.0120 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4854 -1.2906 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5431 -1.3216 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5566 -1.0852 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6272 -1.1674 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6838 0.9906 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6184 1.0668 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7445 -0.2210 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 22 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 13 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 + 8 19 1 0 0 0 0 +M END +> +564 + +> +0.6 + +> +1 +68 +23 +41 +69 +4 +64 +66 +11 +55 +8 +65 +47 +10 +53 +50 +35 +2 +32 +67 +62 +16 +3 +39 +54 +19 +17 +31 +42 +24 +56 +59 +5 +60 +26 +63 +52 +40 +33 +46 +49 +12 +6 +21 +29 +58 +15 +45 +14 +38 +57 +43 +44 +34 +70 +13 +61 +25 +37 +20 +28 +36 +18 +7 +22 +30 +9 +27 +51 +48 + +> +9 +1 -0.65 +2 -0.57 +20 0.36 +21 0.36 +22 0.5 +3 -0.99 +7 0.06 +8 0.27 +9 0.66 + +> +5 + +> +6 +1 1 acceptor +1 2 acceptor +1 3 cation +1 3 donor +3 1 2 9 anion +4 4 5 6 7 hydrophobe + +> +9 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +0000023400000001 + +> +-1.3271 + +> +30.504 + +> +11062470 55 18411138035017420362 +12932764 1 17274808143372227087 +14123238 8 18272369797625393710 +14325111 11 18410573963845562642 +190213 19 17167865261719869266 +20645477 70 17703799063912857806 +20719005 15 18410575093622376074 +20828058 44 8646768889543393300 +21293036 1 17846780715112650586 +23402539 116 18411411830798451423 + +> +168.5 +8.23 +0.94 +0.59 +3.82 +0.11 +0 +0.45 +-0.27 +-0.48 +0 +0.03 +-0.01 +0 + +> +303.614 + +> +108.3 + +> +2 +5 +10 + +$$$$ +444 + -OEChem-09031415243D + + 34 34 0 1 0 0 0 0 0999 V2000 + -3.0766 2.9472 -0.1114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1193 -2.2961 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0392 -0.0989 0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1953 0.6385 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1375 -0.4630 -0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6897 1.6008 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2967 -0.3668 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7780 1.4230 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8685 -1.3505 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0339 -1.2181 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4113 -0.6518 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5603 0.7148 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4784 -1.5198 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8476 1.2430 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7657 -0.9919 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9503 0.3896 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5283 0.4890 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7134 0.3755 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9806 1.0608 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5638 2.1681 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9163 2.3274 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2574 -0.7841 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3404 -1.1929 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2768 0.1262 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9421 2.1034 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6088 2.0972 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5834 0.9194 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1102 -1.8951 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4902 -0.9019 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4321 -2.1483 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7208 1.3988 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3494 -2.5971 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6243 -1.6563 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9593 0.7867 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 +M END +> +444 + +> +0.6 + +> +3 +25 +24 +22 +13 +2 +29 +26 +5 +28 +11 +15 +21 +31 +18 +27 +30 +19 +6 +12 +23 +1 +20 +17 +7 +9 +16 +4 +14 +10 +8 + +> +17 +1 -0.18 +10 0.42 +11 0.09 +12 -0.15 +13 -0.15 +14 0.18 +15 -0.15 +16 -0.15 +17 0.36 +2 -0.57 +3 -0.9 +31 0.15 +32 0.15 +33 0.15 +34 0.15 +4 0.27 +5 0.33 + +> +4 + +> +5 +1 2 acceptor +1 3 cation +1 3 donor +4 4 6 7 8 hydrophobe +6 11 12 13 14 15 16 rings + +> +16 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +000001BC00000003 + +> +55.7207 + +> +25.371 + +> +10498660 4 18337667521404462597 +10608611 8 18342738498595038769 +10646746 165 18410855438885615820 +10871710 139 16398299812172307656 +11132069 177 18409726304731223269 +11615756 256 18411146809277462269 +11715629 250 18273213109969150509 +12006461 19 8430310251359436081 +12162725 195 18333734645219937868 +12173636 292 18339922615637009525 +12403259 415 18273497888134667840 +12403260 363 18408878555591206884 +12596602 18 17023457681034990944 +12788726 201 16956486561121240202 +13081056 2 18343584061717839072 +14614273 12 17968087591433116759 +14739800 52 18047465910347465856 +15219456 202 18202007603083225070 +15775835 57 18186802452418853265 +1741750 31 18268711606797692289 +17802600 8 18412822508016138720 +18186145 218 18200889382583045790 +19107657 47 16008740333778198996 +192875 21 18189045546487109493 +200 152 16917069953474312055 +20281475 54 9367352530719757196 +20510252 161 18413110580389501617 +20645477 56 18340493262098095213 +20645477 70 16988854864945384694 +20671657 1 17903638484536278563 +20671657 53 16913995594815493382 +21069387 34 11675168120055654603 +21524375 3 18411138034695972306 +22182937 141 18199757951254692281 +22485316 2 10231759976453181286 +23402539 116 18338789121547700343 +23557571 272 18339654437631315631 +23559900 14 18057041307440726334 +305870 269 18187362069472826459 +351380 180 18341607144322284440 +4028521 119 18409442566755088853 +474 4 17967819327380273213 +5104073 3 18411420600641771907 +5281201 14 18059868220269800638 +58051976 378 18411978066101115223 +6333272 397 18187932819139221347 +69090 78 18130785693717150711 +7364860 26 18195526991281375579 +9709674 26 18341620321039823407 +9925002 15 17051321672056444543 + +> +320.29 +8.11 +2.39 +0.98 +1.45 +0.98 +-0.09 +2.84 +0.18 +-1.4 +0.07 +0.86 +0.03 +0.63 + +> +648.343 + +> +189.3 + +> +2 +5 +10 + +$$$$ +204 + -OEChem-09031415243D + + 17 17 0 1 0 0 0 0 0999 V2000 + 0.0265 -2.0993 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4262 0.9195 -0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7700 -0.4036 0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1874 1.0662 0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0614 0.6471 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9378 -0.8619 -0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2651 0.8679 -0.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0389 0.2034 0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6093 -1.0745 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3167 0.4261 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3933 0.3091 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2518 0.0411 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1851 2.0303 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8597 1.2189 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5550 -1.5576 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9351 1.4540 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2650 0.7077 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 10 2 0 0 0 0 + 3 11 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 +M END +> +204 + +> +0.6 + +> +1 +6 +3 +2 +5 +4 + +> +16 +1 -0.57 +10 0.69 +11 0.69 +13 0.37 +14 0.37 +15 0.37 +16 0.37 +17 0.37 +2 -0.57 +3 -0.57 +4 -0.73 +5 -0.73 +6 -0.49 +7 -0.8 +8 0.66 +9 0.57 + +> +2.6 + +> +8 +1 1 acceptor +1 2 acceptor +1 3 acceptor +1 4 donor +1 5 donor +1 6 donor +1 7 donor +5 4 6 8 9 10 rings + +> +11 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +15 + +> +000000CC00000001 + +> +18.9298 + +> +40.747 + +> +12716758 59 18202001066185036042 +12932764 1 18339081596141247824 +14325111 11 18409448089618781561 +14993402 34 18334013916794166276 +15310529 11 17458340866300926840 +15775835 57 18187087269107194460 +16945 1 17917713500091517681 +20645476 183 18187375375608479238 +20653085 51 18261122901585117876 +21040471 1 18413668019462129379 +23235685 24 18411979148301043733 +23552423 10 17974285731272506492 +2748010 2 18055340594885675761 +369184 2 17632573876842579562 +528862 383 18116985594443746059 + +> +188.84 +4.72 +1.39 +0.76 +1.06 +0.67 +-0.03 +-1.65 +0.54 +-0.31 +0.12 +0.37 +-0.04 +-0.35 + +> +388.604 + +> +108.5 + +> +2 +5 +10 + +$$$$ +89 + -OEChem-09031415243D + + 28 28 0 1 0 0 0 0 0999 V2000 + 0.7286 0.7343 -1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9510 1.5041 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3908 1.7767 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7234 0.5458 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9262 -1.5171 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3360 1.9932 -0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5429 -1.1844 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9266 -0.5327 -0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4558 -0.2172 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9508 -0.4100 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7812 0.6763 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3632 -1.7017 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0901 0.4619 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9856 0.6212 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6721 -1.9161 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5355 -0.8343 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3105 -1.5398 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5239 -2.0409 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1755 -0.1748 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7180 -2.5626 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7204 -1.8462 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8468 -1.0814 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0204 -2.9256 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5542 -1.0087 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8910 2.7977 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3812 2.1532 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5910 2.3048 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4359 2.5176 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 2 13 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 14 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 16 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 24 1 0 0 0 0 +M END +> +89 + +> +0.6 + +> +1 +75 +32 +71 +81 +82 +36 +58 +67 +84 +79 +10 +86 +50 +83 +73 +30 +20 +87 +74 +69 +59 +29 +9 +4 +28 +68 +97 +40 +89 +94 +54 +6 +95 +88 +72 +39 +45 +48 +53 +33 +22 +14 +76 +90 +7 +70 +43 +38 +46 +57 +15 +34 +62 +5 +52 +35 +78 +25 +2 +11 +31 +27 +66 +91 +16 +23 +3 +12 +85 +80 +56 +24 +37 +21 +26 +64 +8 +17 +60 +77 +96 +41 +19 +61 +18 +63 +44 +93 +13 +55 +51 +49 +65 +92 +47 +42 + +> +25 +1 -0.57 +10 0.09 +11 0.1 +12 -0.15 +13 0.08 +14 0.66 +15 -0.15 +16 -0.15 +2 -0.53 +20 0.15 +21 0.36 +22 0.36 +23 0.15 +24 0.15 +25 0.4 +26 0.4 +27 0.45 +28 0.5 +3 -0.65 +4 -0.57 +5 -0.99 +6 -0.9 +7 0.06 +8 0.33 +9 0.42 + +> +4 + +> +10 +1 1 acceptor +1 2 donor +1 3 acceptor +1 4 acceptor +1 5 cation +1 5 donor +1 6 cation +1 6 donor +3 3 4 14 anion +6 10 11 12 13 15 16 rings + +> +16 + +> +0 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +21 + +> +0000005900000001 + +> +49.8118 + +> +50.808 + +> +10608611 8 18342457032208165288 +11132069 177 18410006654468616033 +12119455 92 17489020457883733191 +122479 349 18201440238256662753 +12251169 10 18408599232662299230 +12382932 28 18409733980022267635 +12500047 106 18338234864824266279 +12507560 40 18343021107722657962 +12633257 1 18340484448392427874 +12932764 1 17168135733027304014 +13296908 3 18410013255712244990 +13705890 14 11746932101296634734 +14289901 80 18341612688940655282 +14866123 147 16255619924841695446 +15219456 202 18273496775431987970 +15653759 3 18412544297436002290 +15775835 57 17274815909047599248 +16945 1 18041000605380369207 +17804303 29 18338526226889785918 +17834072 14 18262787579828194351 +18175812 5 18342740706224033990 +18186145 218 18059303058513683999 +19049666 15 18055638304601421014 +20361792 2 16226044509157150630 +20510252 161 18342464750812905825 +20528008 55 18341890784062732599 +20645476 183 13183024029380911053 +21065199 12 18412825810962027650 +21501925 9 18188494704315455639 +22169311 14 18342175535941390386 +23388829 49 17906446976140240407 +23402539 116 18341889689468766039 +23557571 272 18129955579955444615 +23559900 14 18412545375578373110 +2748010 2 17611193654729886991 +5104073 3 18410296912548043698 +69090 78 18342453716984263759 +84936 182 16967995754650716373 +90316 7 17967247581534692933 +9882013 296 18115865372689052388 + +> +295.83 +7.06 +1.92 +1.01 +1.56 +0.07 +0.12 +0.34 +1.86 +-0.5 +0.01 +0.55 +0.17 +0.35 + +> +620.283 + +> +165.7 + +> +2 +5 +10 + +$$$$ diff -r 000000000000 -r 12b984e59d12 lib/ambit2-base-2.4.7-SNAPSHOT.jar Binary file lib/ambit2-base-2.4.7-SNAPSHOT.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/ambit2-core-2.4.7-SNAPSHOT.jar Binary file lib/ambit2-core-2.4.7-SNAPSHOT.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/ambit2-smarts-2.4.7-SNAPSHOT.jar Binary file lib/ambit2-smarts-2.4.7-SNAPSHOT.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/appframework-1.0.3.jar Binary file lib/appframework-1.0.3.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/cdk-1.4.15.jar Binary file lib/cdk-1.4.15.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/commons-cli-1.2.jar Binary file lib/commons-cli-1.2.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/jama.jar Binary file lib/jama.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/jgrapht-0.6.0.jar Binary file lib/jgrapht-0.6.0.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/l2fprod-common-all.jar Binary file lib/l2fprod-common-all.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/libPaDEL-Descriptor.jar Binary file lib/libPaDEL-Descriptor.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/libPaDEL-Jobs.jar Binary file lib/libPaDEL-Jobs.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/libPaDEL.jar Binary file lib/libPaDEL.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/swing-worker-1.1.jar Binary file lib/swing-worker-1.1.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/vecmath1.2-1.14.jar Binary file lib/vecmath1.2-1.14.jar has changed diff -r 000000000000 -r 12b984e59d12 lib/xom-1.1.jar Binary file lib/xom-1.1.jar has changed diff -r 000000000000 -r 12b984e59d12 license/LICENSE.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/license/LICENSE.txt Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,619 @@ + GNU AFFERO GENERAL PUBLIC LICENSE + Version 3, 19 November 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The GNU Affero General Public License is a free, copyleft license for +software and other kinds of works, specifically designed to ensure +cooperation with the community in the case of network server software. + + The licenses for most software and other practical works are designed +to take away your freedom to share and change the works. By contrast, +our General Public Licenses are intended to guarantee your freedom to +share and change all versions of a program--to make sure it remains free +software for all its users. + + When we speak of free software, we are referring to freedom, not +price. Our General Public Licenses are designed to make sure that you +have the freedom to distribute copies of free software (and charge for +them if you wish), that you receive source code or can get it if you +want it, that you can change the software or use pieces of it in new +free programs, and that you know you can do these things. + + Developers that use our General Public Licenses protect your rights +with two steps: (1) assert copyright on the software, and (2) offer +you this License which gives you legal permission to copy, distribute +and/or modify the software. + + A secondary benefit of defending all users' freedom is that +improvements made in alternate versions of the program, if they +receive widespread use, become available for other developers to +incorporate. Many developers of free software are heartened and +encouraged by the resulting cooperation. However, in the case of +software used on network servers, this result may fail to come about. +The GNU General Public License permits making a modified version and +letting the public access it on a server without ever releasing its +source code to the public. + + The GNU Affero General Public License is designed specifically to +ensure that, in such cases, the modified source code becomes available +to the community. It requires the operator of a network server to +provide the source code of the modified version running there to the +users of that server. Therefore, public use of a modified version, on +a publicly accessible server, gives the public access to the source +code of the modified version. + + An older license, called the Affero General Public License and +published by Affero, was designed to accomplish similar goals. This is +a different license, not a version of the Affero GPL, but Affero has +released a new version of the Affero GPL which permits relicensing under +this license. + + The precise terms and conditions for copying, distribution and +modification follow. + + TERMS AND CONDITIONS + + 0. Definitions. + + "This License" refers to version 3 of the GNU Affero General Public License. + + "Copyright" also means copyright-like laws that apply to other kinds of +works, such as semiconductor masks. + + "The Program" refers to any copyrightable work licensed under this +License. Each licensee is addressed as "you". "Licensees" and +"recipients" may be individuals or organizations. + + To "modify" a work means to copy from or adapt all or part of the work +in a fashion requiring copyright permission, other than the making of an +exact copy. The resulting work is called a "modified version" of the +earlier work or a work "based on" the earlier work. + + A "covered work" means either the unmodified Program or a work based +on the Program. + + To "propagate" a work means to do anything with it that, without +permission, would make you directly or secondarily liable for +infringement under applicable copyright law, except executing it on a +computer or modifying a private copy. Propagation includes copying, +distribution (with or without modification), making available to the +public, and in some countries other activities as well. + + To "convey" a work means any kind of propagation that enables other +parties to make or receive copies. Mere interaction with a user through +a computer network, with no transfer of a copy, is not conveying. + + An interactive user interface displays "Appropriate Legal Notices" +to the extent that it includes a convenient and prominently visible +feature that (1) displays an appropriate copyright notice, and (2) +tells the user that there is no warranty for the work (except to the +extent that warranties are provided), that licensees may convey the +work under this License, and how to view a copy of this License. If +the interface presents a list of user commands or options, such as a +menu, a prominent item in the list meets this criterion. + + 1. Source Code. + + The "source code" for a work means the preferred form of the work +for making modifications to it. "Object code" means any non-source +form of a work. + + A "Standard Interface" means an interface that either is an official +standard defined by a recognized standards body, or, in the case of +interfaces specified for a particular programming language, one that +is widely used among developers working in that language. + + The "System Libraries" of an executable work include anything, other +than the work as a whole, that (a) is included in the normal form of +packaging a Major Component, but which is not part of that Major +Component, and (b) serves only to enable use of the work with that +Major Component, or to implement a Standard Interface for which an +implementation is available to the public in source code form. A +"Major Component", in this context, means a major essential component +(kernel, window system, and so on) of the specific operating system +(if any) on which the executable work runs, or a compiler used to +produce the work, or an object code interpreter used to run it. + + The "Corresponding Source" for a work in object code form means all +the source code needed to generate, install, and (for an executable +work) run the object code and to modify the work, including scripts to +control those activities. However, it does not include the work's +System Libraries, or general-purpose tools or generally available free +programs which are used unmodified in performing those activities but +which are not part of the work. For example, Corresponding Source +includes interface definition files associated with source files for +the work, and the source code for shared libraries and dynamically +linked subprograms that the work is specifically designed to require, +such as by intimate data communication or control flow between those +subprograms and other parts of the work. + + The Corresponding Source need not include anything that users +can regenerate automatically from other parts of the Corresponding +Source. + + The Corresponding Source for a work in source code form is that +same work. + + 2. Basic Permissions. + + All rights granted under this License are granted for the term of +copyright on the Program, and are irrevocable provided the stated +conditions are met. This License explicitly affirms your unlimited +permission to run the unmodified Program. The output from running a +covered work is covered by this License only if the output, given its +content, constitutes a covered work. This License acknowledges your +rights of fair use or other equivalent, as provided by copyright law. + + You may make, run and propagate covered works that you do not +convey, without conditions so long as your license otherwise remains +in force. You may convey covered works to others for the sole purpose +of having them make modifications exclusively for you, or provide you +with facilities for running those works, provided that you comply with +the terms of this License in conveying all material for which you do +not control copyright. Those thus making or running the covered works +for you must do so exclusively on your behalf, under your direction +and control, on terms that prohibit them from making any copies of +your copyrighted material outside their relationship with you. + + Conveying under any other circumstances is permitted solely under +the conditions stated below. Sublicensing is not allowed; section 10 +makes it unnecessary. + + 3. Protecting Users' Legal Rights From Anti-Circumvention Law. + + No covered work shall be deemed part of an effective technological +measure under any applicable law fulfilling obligations under article +11 of the WIPO copyright treaty adopted on 20 December 1996, or +similar laws prohibiting or restricting circumvention of such +measures. + + When you convey a covered work, you waive any legal power to forbid +circumvention of technological measures to the extent such circumvention +is effected by exercising rights under this License with respect to +the covered work, and you disclaim any intention to limit operation or +modification of the work as a means of enforcing, against the work's +users, your or third parties' legal rights to forbid circumvention of +technological measures. + + 4. Conveying Verbatim Copies. + + You may convey verbatim copies of the Program's source code as you +receive it, in any medium, provided that you conspicuously and +appropriately publish on each copy an appropriate copyright notice; +keep intact all notices stating that this License and any +non-permissive terms added in accord with section 7 apply to the code; +keep intact all notices of the absence of any warranty; and give all +recipients a copy of this License along with the Program. + + You may charge any price or no price for each copy that you convey, +and you may offer support or warranty protection for a fee. + + 5. Conveying Modified Source Versions. + + You may convey a work based on the Program, or the modifications to +produce it from the Program, in the form of source code under the +terms of section 4, provided that you also meet all of these conditions: + + a) The work must carry prominent notices stating that you modified + it, and giving a relevant date. + + b) The work must carry prominent notices stating that it is + released under this License and any conditions added under section + 7. This requirement modifies the requirement in section 4 to + "keep intact all notices". + + c) You must license the entire work, as a whole, under this + License to anyone who comes into possession of a copy. This + License will therefore apply, along with any applicable section 7 + additional terms, to the whole of the work, and all its parts, + regardless of how they are packaged. This License gives no + permission to license the work in any other way, but it does not + invalidate such permission if you have separately received it. + + d) If the work has interactive user interfaces, each must display + Appropriate Legal Notices; however, if the Program has interactive + interfaces that do not display Appropriate Legal Notices, your + work need not make them do so. + + A compilation of a covered work with other separate and independent +works, which are not by their nature extensions of the covered work, +and which are not combined with it such as to form a larger program, +in or on a volume of a storage or distribution medium, is called an +"aggregate" if the compilation and its resulting copyright are not +used to limit the access or legal rights of the compilation's users +beyond what the individual works permit. Inclusion of a covered work +in an aggregate does not cause this License to apply to the other +parts of the aggregate. + + 6. Conveying Non-Source Forms. + + You may convey a covered work in object code form under the terms +of sections 4 and 5, provided that you also convey the +machine-readable Corresponding Source under the terms of this License, +in one of these ways: + + a) Convey the object code in, or embodied in, a physical product + (including a physical distribution medium), accompanied by the + Corresponding Source fixed on a durable physical medium + customarily used for software interchange. + + b) Convey the object code in, or embodied in, a physical product + (including a physical distribution medium), accompanied by a + written offer, valid for at least three years and valid for as + long as you offer spare parts or customer support for that product + model, to give anyone who possesses the object code either (1) a + copy of the Corresponding Source for all the software in the + product that is covered by this License, on a durable physical + medium customarily used for software interchange, for a price no + more than your reasonable cost of physically performing this + conveying of source, or (2) access to copy the + Corresponding Source from a network server at no charge. + + c) Convey individual copies of the object code with a copy of the + written offer to provide the Corresponding Source. This + alternative is allowed only occasionally and noncommercially, and + only if you received the object code with such an offer, in accord + with subsection 6b. + + d) Convey the object code by offering access from a designated + place (gratis or for a charge), and offer equivalent access to the + Corresponding Source in the same way through the same place at no + further charge. You need not require recipients to copy the + Corresponding Source along with the object code. If the place to + copy the object code is a network server, the Corresponding Source + may be on a different server (operated by you or a third party) + that supports equivalent copying facilities, provided you maintain + clear directions next to the object code saying where to find the + Corresponding Source. Regardless of what server hosts the + Corresponding Source, you remain obligated to ensure that it is + available for as long as needed to satisfy these requirements. + + e) Convey the object code using peer-to-peer transmission, provided + you inform other peers where the object code and Corresponding + Source of the work are being offered to the general public at no + charge under subsection 6d. + + A separable portion of the object code, whose source code is excluded +from the Corresponding Source as a System Library, need not be +included in conveying the object code work. + + A "User Product" is either (1) a "consumer product", which means any +tangible personal property which is normally used for personal, family, +or household purposes, or (2) anything designed or sold for incorporation +into a dwelling. In determining whether a product is a consumer product, +doubtful cases shall be resolved in favor of coverage. For a particular +product received by a particular user, "normally used" refers to a +typical or common use of that class of product, regardless of the status +of the particular user or of the way in which the particular user +actually uses, or expects or is expected to use, the product. A product +is a consumer product regardless of whether the product has substantial +commercial, industrial or non-consumer uses, unless such uses represent +the only significant mode of use of the product. + + "Installation Information" for a User Product means any methods, +procedures, authorization keys, or other information required to install +and execute modified versions of a covered work in that User Product from +a modified version of its Corresponding Source. The information must +suffice to ensure that the continued functioning of the modified object +code is in no case prevented or interfered with solely because +modification has been made. + + If you convey an object code work under this section in, or with, or +specifically for use in, a User Product, and the conveying occurs as +part of a transaction in which the right of possession and use of the +User Product is transferred to the recipient in perpetuity or for a +fixed term (regardless of how the transaction is characterized), the +Corresponding Source conveyed under this section must be accompanied +by the Installation Information. But this requirement does not apply +if neither you nor any third party retains the ability to install +modified object code on the User Product (for example, the work has +been installed in ROM). + + The requirement to provide Installation Information does not include a +requirement to continue to provide support service, warranty, or updates +for a work that has been modified or installed by the recipient, or for +the User Product in which it has been modified or installed. Access to a +network may be denied when the modification itself materially and +adversely affects the operation of the network or violates the rules and +protocols for communication across the network. + + Corresponding Source conveyed, and Installation Information provided, +in accord with this section must be in a format that is publicly +documented (and with an implementation available to the public in +source code form), and must require no special password or key for +unpacking, reading or copying. + + 7. Additional Terms. + + "Additional permissions" are terms that supplement the terms of this +License by making exceptions from one or more of its conditions. +Additional permissions that are applicable to the entire Program shall +be treated as though they were included in this License, to the extent +that they are valid under applicable law. If additional permissions +apply only to part of the Program, that part may be used separately +under those permissions, but the entire Program remains governed by +this License without regard to the additional permissions. + + When you convey a copy of a covered work, you may at your option +remove any additional permissions from that copy, or from any part of +it. (Additional permissions may be written to require their own +removal in certain cases when you modify the work.) You may place +additional permissions on material, added by you to a covered work, +for which you have or can give appropriate copyright permission. + + Notwithstanding any other provision of this License, for material you +add to a covered work, you may (if authorized by the copyright holders of +that material) supplement the terms of this License with terms: + + a) Disclaiming warranty or limiting liability differently from the + terms of sections 15 and 16 of this License; or + + b) Requiring preservation of specified reasonable legal notices or + author attributions in that material or in the Appropriate Legal + Notices displayed by works containing it; or + + c) Prohibiting misrepresentation of the origin of that material, or + requiring that modified versions of such material be marked in + reasonable ways as different from the original version; or + + d) Limiting the use for publicity purposes of names of licensors or + authors of the material; or + + e) Declining to grant rights under trademark law for use of some + trade names, trademarks, or service marks; or + + f) Requiring indemnification of licensors and authors of that + material by anyone who conveys the material (or modified versions of + it) with contractual assumptions of liability to the recipient, for + any liability that these contractual assumptions directly impose on + those licensors and authors. + + All other non-permissive additional terms are considered "further +restrictions" within the meaning of section 10. If the Program as you +received it, or any part of it, contains a notice stating that it is +governed by this License along with a term that is a further +restriction, you may remove that term. If a license document contains +a further restriction but permits relicensing or conveying under this +License, you may add to a covered work material governed by the terms +of that license document, provided that the further restriction does +not survive such relicensing or conveying. + + If you add terms to a covered work in accord with this section, you +must place, in the relevant source files, a statement of the +additional terms that apply to those files, or a notice indicating +where to find the applicable terms. + + Additional terms, permissive or non-permissive, may be stated in the +form of a separately written license, or stated as exceptions; +the above requirements apply either way. + + 8. Termination. + + You may not propagate or modify a covered work except as expressly +provided under this License. Any attempt otherwise to propagate or +modify it is void, and will automatically terminate your rights under +this License (including any patent licenses granted under the third +paragraph of section 11). + + However, if you cease all violation of this License, then your +license from a particular copyright holder is reinstated (a) +provisionally, unless and until the copyright holder explicitly and +finally terminates your license, and (b) permanently, if the copyright +holder fails to notify you of the violation by some reasonable means +prior to 60 days after the cessation. + + Moreover, your license from a particular copyright holder is +reinstated permanently if the copyright holder notifies you of the +violation by some reasonable means, this is the first time you have +received notice of violation of this License (for any work) from that +copyright holder, and you cure the violation prior to 30 days after +your receipt of the notice. + + Termination of your rights under this section does not terminate the +licenses of parties who have received copies or rights from you under +this License. If your rights have been terminated and not permanently +reinstated, you do not qualify to receive new licenses for the same +material under section 10. + + 9. Acceptance Not Required for Having Copies. + + You are not required to accept this License in order to receive or +run a copy of the Program. Ancillary propagation of a covered work +occurring solely as a consequence of using peer-to-peer transmission +to receive a copy likewise does not require acceptance. However, +nothing other than this License grants you permission to propagate or +modify any covered work. These actions infringe copyright if you do +not accept this License. Therefore, by modifying or propagating a +covered work, you indicate your acceptance of this License to do so. + + 10. Automatic Licensing of Downstream Recipients. + + Each time you convey a covered work, the recipient automatically +receives a license from the original licensors, to run, modify and +propagate that work, subject to this License. You are not responsible +for enforcing compliance by third parties with this License. + + An "entity transaction" is a transaction transferring control of an +organization, or substantially all assets of one, or subdividing an +organization, or merging organizations. If propagation of a covered +work results from an entity transaction, each party to that +transaction who receives a copy of the work also receives whatever +licenses to the work the party's predecessor in interest had or could +give under the previous paragraph, plus a right to possession of the +Corresponding Source of the work from the predecessor in interest, if +the predecessor has it or can get it with reasonable efforts. + + You may not impose any further restrictions on the exercise of the +rights granted or affirmed under this License. For example, you may +not impose a license fee, royalty, or other charge for exercise of +rights granted under this License, and you may not initiate litigation +(including a cross-claim or counterclaim in a lawsuit) alleging that +any patent claim is infringed by making, using, selling, offering for +sale, or importing the Program or any portion of it. + + 11. Patents. + + A "contributor" is a copyright holder who authorizes use under this +License of the Program or a work on which the Program is based. The +work thus licensed is called the contributor's "contributor version". + + A contributor's "essential patent claims" are all patent claims +owned or controlled by the contributor, whether already acquired or +hereafter acquired, that would be infringed by some manner, permitted +by this License, of making, using, or selling its contributor version, +but do not include claims that would be infringed only as a +consequence of further modification of the contributor version. For +purposes of this definition, "control" includes the right to grant +patent sublicenses in a manner consistent with the requirements of +this License. + + Each contributor grants you a non-exclusive, worldwide, royalty-free +patent license under the contributor's essential patent claims, to +make, use, sell, offer for sale, import and otherwise run, modify and +propagate the contents of its contributor version. + + In the following three paragraphs, a "patent license" is any express +agreement or commitment, however denominated, not to enforce a patent +(such as an express permission to practice a patent or covenant not to +sue for patent infringement). To "grant" such a patent license to a +party means to make such an agreement or commitment not to enforce a +patent against the party. + + If you convey a covered work, knowingly relying on a patent license, +and the Corresponding Source of the work is not available for anyone +to copy, free of charge and under the terms of this License, through a +publicly available network server or other readily accessible means, +then you must either (1) cause the Corresponding Source to be so +available, or (2) arrange to deprive yourself of the benefit of the +patent license for this particular work, or (3) arrange, in a manner +consistent with the requirements of this License, to extend the patent +license to downstream recipients. "Knowingly relying" means you have +actual knowledge that, but for the patent license, your conveying the +covered work in a country, or your recipient's use of the covered work +in a country, would infringe one or more identifiable patents in that +country that you have reason to believe are valid. + + If, pursuant to or in connection with a single transaction or +arrangement, you convey, or propagate by procuring conveyance of, a +covered work, and grant a patent license to some of the parties +receiving the covered work authorizing them to use, propagate, modify +or convey a specific copy of the covered work, then the patent license +you grant is automatically extended to all recipients of the covered +work and works based on it. + + A patent license is "discriminatory" if it does not include within +the scope of its coverage, prohibits the exercise of, or is +conditioned on the non-exercise of one or more of the rights that are +specifically granted under this License. You may not convey a covered +work if you are a party to an arrangement with a third party that is +in the business of distributing software, under which you make payment +to the third party based on the extent of your activity of conveying +the work, and under which the third party grants, to any of the +parties who would receive the covered work from you, a discriminatory +patent license (a) in connection with copies of the covered work +conveyed by you (or copies made from those copies), or (b) primarily +for and in connection with specific products or compilations that +contain the covered work, unless you entered into that arrangement, +or that patent license was granted, prior to 28 March 2007. + + Nothing in this License shall be construed as excluding or limiting +any implied license or other defenses to infringement that may +otherwise be available to you under applicable patent law. + + 12. No Surrender of Others' Freedom. + + If conditions are imposed on you (whether by court order, agreement or +otherwise) that contradict the conditions of this License, they do not +excuse you from the conditions of this License. If you cannot convey a +covered work so as to satisfy simultaneously your obligations under this +License and any other pertinent obligations, then as a consequence you may +not convey it at all. For example, if you agree to terms that obligate you +to collect a royalty for further conveying from those to whom you convey +the Program, the only way you could satisfy both those terms and this +License would be to refrain entirely from conveying the Program. + + 13. Remote Network Interaction; Use with the GNU General Public License. + + Notwithstanding any other provision of this License, if you modify the +Program, your modified version must prominently offer all users +interacting with it remotely through a computer network (if your version +supports such interaction) an opportunity to receive the Corresponding +Source of your version by providing access to the Corresponding Source +from a network server at no charge, through some standard or customary +means of facilitating copying of software. This Corresponding Source +shall include the Corresponding Source for any work covered by version 3 +of the GNU General Public License that is incorporated pursuant to the +following paragraph. + + Notwithstanding any other provision of this License, you have +permission to link or combine any covered work with a work licensed +under version 3 of the GNU General Public License into a single +combined work, and to convey the resulting work. The terms of this +License will continue to apply to the part which is the covered work, +but the work with which it is combined will remain governed by version +3 of the GNU General Public License. + + 14. Revised Versions of this License. + + The Free Software Foundation may publish revised and/or new versions of +the GNU Affero General Public License from time to time. Such new versions +will be similar in spirit to the present version, but may differ in detail to +address new problems or concerns. + + Each version is given a distinguishing version number. If the +Program specifies that a certain numbered version of the GNU Affero General +Public License "or any later version" applies to it, you have the +option of following the terms and conditions either of that numbered +version or of any later version published by the Free Software +Foundation. If the Program does not specify a version number of the +GNU Affero General Public License, you may choose any version ever published +by the Free Software Foundation. + + If the Program specifies that a proxy can decide which future +versions of the GNU Affero General Public License can be used, that proxy's +public statement of acceptance of a version permanently authorizes you +to choose that version for the Program. + + Later license versions may give you additional or different +permissions. However, no additional obligations are imposed on any +author or copyright holder as a result of your choosing to follow a +later version. + + 15. Disclaimer of Warranty. + + THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY +APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT +HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY +OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, +THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM +IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF +ALL NECESSARY SERVICING, REPAIR OR CORRECTION. + + 16. Limitation of Liability. + + IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING +WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS +THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY +GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE +USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF +DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD +PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), +EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF +SUCH DAMAGES. + + 17. Interpretation of Sections 15 and 16. + + If the disclaimer of warranty and limitation of liability provided +above cannot be given local legal effect according to their terms, +reviewing courts shall apply local law that most closely approximates +an absolute waiver of all civil liability in connection with the +Program, unless a warranty or assumption of liability accompanies a +copy of the Program in return for a fee. + + END OF TERMS AND CONDITIONS \ No newline at end of file diff -r 000000000000 -r 12b984e59d12 license/README - CDK --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/license/README - CDK Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,117 @@ +CDK The Chemical Development Kit + +Copyright 1997-2007 The CDK Development Team +License: LGPL, see doc/lgpl.license + +1. Introduction + +You are currently reading the README file for the Chemistry Development Project (CDK). +This project is hosted under http://cdk.sourceforge.net +Please refer to these pages for updated information and the latest version of the CDK. + +The CDK is an open-source library of algorithms for structural chemo- and bioinformatics, implemented in +the programming language Java(tm). The library is published under terms of the the +GNU Lesser General Public License. This has implications on what you can do with sources and +binaries of the CDK library. For details, please refer to the file LICENSE, which should have been +provided with this distribution. + +PLEASE NOTE: This is a library of useful data structures and algorithms to manipulated them +from the area of structural chemo- and bioinformatics. As such, it is intended for the use by +programmers, who wish to save some effort by reusing code. It is not intended for the enduser. +If you consider yourself to be more like user, you might not find what you wanted. +Please refer to other projects like the JChemPaint project (http://jchempaint.sourceforge.net) +or the Jmol project (http://jmol.sourceforge.net) for programs that actually take advantage of the +CDK library. + +2. Compiling + +Compiling and jar-ing the software is done with Jakarta's +Ant (http://jakarta.apache.org/ant/) and requires Java 1.5.0 or better: + +cdk/$ ls build.xml +build.xml +cdk/$ ant + +"ant -p" gives a list of possible compilation targets. The default target is 'dist-all', which +creates a number of .jar files in the 'dist' directory corresponding to subsets of the CDK +functionality. For convenience, one large .jar file containing everything can be created using the +target 'dist-large' (using the command "ant dist-large"). This is also created in dist/jar and is +typically named something like 'cdk-cvs-20060303.jar'. + +2.1 Creating the JavaDoc documentation for the API + +The JavaDoc documentation for the API describes all of the CDK classes in detail. It functions as +the user manual for the CDK, although you should also look at the list of examples and tutorials +below. This documentation is created by 'ant' from the Java source code for the CDK as follows: + +cdk/$ ls javadoc.xml +javadoc.xml +cdk/$ ant -buildfile javadoc.xml + +The documenation is created as a series of .html pages in doc/api. If you use firefox, you can read +the documentation using the following command: + +cdk/$ firefox doc/api/index.html + +3. Running tests + +After you compiled the code, you can do "ant test-all" to run the test suite of non-interactive, automated +tests. You might need to copy an appropriate junit.jar into your $ANT_HOME/lib +directory or somewhere else in your classpath. +Upon "ant dist-all test-dist-all test-all", you should see something like: + +test: +Running org.openscience.cdk.test.CDKTests +Tests run: 1065, Failures: 7, Errors: 1, Time elapsed: 27,55 sec + +As you can see, the vast majority of tests ran successfully, but that there +are failures and errors. The $CDK_HOME/reports/results.txt file contains +information about the outcome of the tests. Some tests might fail intentionally +to mark know issues in CDK. + +There are also run interactive tests, like the Controller2DTest. In order to try them, you can edit the "run" +target in the build.xml file to look like this: + + + + + + + + + + + + + + + +Then, a "ant run" should give you a window where you can add bonds to a given structure. +Currently, there are more than 2500 test, of which a large part tests the data, datadebug and +nonotify classes. + +4. Using CDK + +CDK is a class library intended to be used by other programs. It will not run +as a stand-alone program, although it contains some GUI- and command +line applications. In order to use the CDK in your program, you need to build +the distribution jars by running "ant dist-all". They will end up in +$CDK_HOME/dist/jar. Copy all cdk-*.jars as well as all jars from $CDK_HOME/jar +to the lib directory of the project for which you intend to have CDK support and +use them as you would use any other third party jar. + +Alternatively, run "ant dist-large" to create a jar cdk-svn-YYYYMMDD.jar in +$CDK_HOME/dist/jar. This large jar contains all the CDK code and all third +party libraries that code depends on. + +5. Examples and tutorials + +To get started using the CDK, you may be interested in the following websites which contain +examples and tutorials: +* http://www.chemistry-development-kit.org +* http://blue.chem.psu.edu/~rajarshi/code/java +* http://www.redbrick.dcu.ie/~noel/CDKJython.html + +Further examples can also be found in issues of the CDK News: +* http://cdknews.org/ + diff -r 000000000000 -r 12b984e59d12 license/lgpl-2.1.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/license/lgpl-2.1.txt Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,502 @@ + GNU LESSER GENERAL PUBLIC LICENSE + Version 2.1, February 1999 + + Copyright (C) 1991, 1999 Free Software Foundation, Inc. + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + +[This is the first released version of the Lesser GPL. It also counts + as the successor of the GNU Library Public License, version 2, hence + the version number 2.1.] + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. By contrast, the GNU General Public +Licenses are intended to guarantee your freedom to share and change +free software--to make sure the software is free for all its users. + + This license, the Lesser General Public License, applies to some +specially designated software packages--typically libraries--of the +Free Software Foundation and other authors who decide to use it. You +can use it too, but we suggest you first think carefully about whether +this license or the ordinary General Public License is the better +strategy to use in any particular case, based on the explanations below. + + When we speak of free software, we are referring to freedom of use, +not price. Our General Public Licenses are designed to make sure that +you have the freedom to distribute copies of free software (and charge +for this service if you wish); that you receive source code or can get +it if you want it; that you can change the software and use pieces of +it in new free programs; and that you are informed that you can do +these things. + + To protect your rights, we need to make restrictions that forbid +distributors to deny you these rights or to ask you to surrender these +rights. These restrictions translate to certain responsibilities for +you if you distribute copies of the library or if you modify it. + + For example, if you distribute copies of the library, whether gratis +or for a fee, you must give the recipients all the rights that we gave +you. You must make sure that they, too, receive or can get the source +code. If you link other code with the library, you must provide +complete object files to the recipients, so that they can relink them +with the library after making changes to the library and recompiling +it. And you must show them these terms so they know their rights. + + We protect your rights with a two-step method: (1) we copyright the +library, and (2) we offer you this license, which gives you legal +permission to copy, distribute and/or modify the library. + + To protect each distributor, we want to make it very clear that +there is no warranty for the free library. Also, if the library is +modified by someone else and passed on, the recipients should know +that what they have is not the original version, so that the original +author's reputation will not be affected by problems that might be +introduced by others. + + Finally, software patents pose a constant threat to the existence of +any free program. We wish to make sure that a company cannot +effectively restrict the users of a free program by obtaining a +restrictive license from a patent holder. Therefore, we insist that +any patent license obtained for a version of the library must be +consistent with the full freedom of use specified in this license. + + Most GNU software, including some libraries, is covered by the +ordinary GNU General Public License. This license, the GNU Lesser +General Public License, applies to certain designated libraries, and +is quite different from the ordinary General Public License. We use +this license for certain libraries in order to permit linking those +libraries into non-free programs. + + When a program is linked with a library, whether statically or using +a shared library, the combination of the two is legally speaking a +combined work, a derivative of the original library. The ordinary +General Public License therefore permits such linking only if the +entire combination fits its criteria of freedom. The Lesser General +Public License permits more lax criteria for linking other code with +the library. + + We call this license the "Lesser" General Public License because it +does Less to protect the user's freedom than the ordinary General +Public License. It also provides other free software developers Less +of an advantage over competing non-free programs. These disadvantages +are the reason we use the ordinary General Public License for many +libraries. However, the Lesser license provides advantages in certain +special circumstances. + + For example, on rare occasions, there may be a special need to +encourage the widest possible use of a certain library, so that it becomes +a de-facto standard. To achieve this, non-free programs must be +allowed to use the library. A more frequent case is that a free +library does the same job as widely used non-free libraries. In this +case, there is little to gain by limiting the free library to free +software only, so we use the Lesser General Public License. + + In other cases, permission to use a particular library in non-free +programs enables a greater number of people to use a large body of +free software. For example, permission to use the GNU C Library in +non-free programs enables many more people to use the whole GNU +operating system, as well as its variant, the GNU/Linux operating +system. + + Although the Lesser General Public License is Less protective of the +users' freedom, it does ensure that the user of a program that is +linked with the Library has the freedom and the wherewithal to run +that program using a modified version of the Library. + + The precise terms and conditions for copying, distribution and +modification follow. Pay close attention to the difference between a +"work based on the library" and a "work that uses the library". The +former contains code derived from the library, whereas the latter must +be combined with the library in order to run. + + GNU LESSER GENERAL PUBLIC LICENSE + TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION + + 0. This License Agreement applies to any software library or other +program which contains a notice placed by the copyright holder or +other authorized party saying it may be distributed under the terms of +this Lesser General Public License (also called "this License"). +Each licensee is addressed as "you". + + A "library" means a collection of software functions and/or data +prepared so as to be conveniently linked with application programs +(which use some of those functions and data) to form executables. + + The "Library", below, refers to any such software library or work +which has been distributed under these terms. A "work based on the +Library" means either the Library or any derivative work under +copyright law: that is to say, a work containing the Library or a +portion of it, either verbatim or with modifications and/or translated +straightforwardly into another language. (Hereinafter, translation is +included without limitation in the term "modification".) + + "Source code" for a work means the preferred form of the work for +making modifications to it. For a library, complete source code means +all the source code for all modules it contains, plus any associated +interface definition files, plus the scripts used to control compilation +and installation of the library. + + Activities other than copying, distribution and modification are not +covered by this License; they are outside its scope. The act of +running a program using the Library is not restricted, and output from +such a program is covered only if its contents constitute a work based +on the Library (independent of the use of the Library in a tool for +writing it). Whether that is true depends on what the Library does +and what the program that uses the Library does. + + 1. You may copy and distribute verbatim copies of the Library's +complete source code as you receive it, in any medium, provided that +you conspicuously and appropriately publish on each copy an +appropriate copyright notice and disclaimer of warranty; keep intact +all the notices that refer to this License and to the absence of any +warranty; and distribute a copy of this License along with the +Library. + + You may charge a fee for the physical act of transferring a copy, +and you may at your option offer warranty protection in exchange for a +fee. + + 2. You may modify your copy or copies of the Library or any portion +of it, thus forming a work based on the Library, and copy and +distribute such modifications or work under the terms of Section 1 +above, provided that you also meet all of these conditions: + + a) The modified work must itself be a software library. + + b) You must cause the files modified to carry prominent notices + stating that you changed the files and the date of any change. + + c) You must cause the whole of the work to be licensed at no + charge to all third parties under the terms of this License. + + d) If a facility in the modified Library refers to a function or a + table of data to be supplied by an application program that uses + the facility, other than as an argument passed when the facility + is invoked, then you must make a good faith effort to ensure that, + in the event an application does not supply such function or + table, the facility still operates, and performs whatever part of + its purpose remains meaningful. + + (For example, a function in a library to compute square roots has + a purpose that is entirely well-defined independent of the + application. Therefore, Subsection 2d requires that any + application-supplied function or table used by this function must + be optional: if the application does not supply it, the square + root function must still compute square roots.) + +These requirements apply to the modified work as a whole. If +identifiable sections of that work are not derived from the Library, +and can be reasonably considered independent and separate works in +themselves, then this License, and its terms, do not apply to those +sections when you distribute them as separate works. But when you +distribute the same sections as part of a whole which is a work based +on the Library, the distribution of the whole must be on the terms of +this License, whose permissions for other licensees extend to the +entire whole, and thus to each and every part regardless of who wrote +it. + +Thus, it is not the intent of this section to claim rights or contest +your rights to work written entirely by you; rather, the intent is to +exercise the right to control the distribution of derivative or +collective works based on the Library. + +In addition, mere aggregation of another work not based on the Library +with the Library (or with a work based on the Library) on a volume of +a storage or distribution medium does not bring the other work under +the scope of this License. + + 3. You may opt to apply the terms of the ordinary GNU General Public +License instead of this License to a given copy of the Library. To do +this, you must alter all the notices that refer to this License, so +that they refer to the ordinary GNU General Public License, version 2, +instead of to this License. (If a newer version than version 2 of the +ordinary GNU General Public License has appeared, then you can specify +that version instead if you wish.) Do not make any other change in +these notices. + + Once this change is made in a given copy, it is irreversible for +that copy, so the ordinary GNU General Public License applies to all +subsequent copies and derivative works made from that copy. + + This option is useful when you wish to copy part of the code of +the Library into a program that is not a library. + + 4. You may copy and distribute the Library (or a portion or +derivative of it, under Section 2) in object code or executable form +under the terms of Sections 1 and 2 above provided that you accompany +it with the complete corresponding machine-readable source code, which +must be distributed under the terms of Sections 1 and 2 above on a +medium customarily used for software interchange. + + If distribution of object code is made by offering access to copy +from a designated place, then offering equivalent access to copy the +source code from the same place satisfies the requirement to +distribute the source code, even though third parties are not +compelled to copy the source along with the object code. + + 5. A program that contains no derivative of any portion of the +Library, but is designed to work with the Library by being compiled or +linked with it, is called a "work that uses the Library". Such a +work, in isolation, is not a derivative work of the Library, and +therefore falls outside the scope of this License. + + However, linking a "work that uses the Library" with the Library +creates an executable that is a derivative of the Library (because it +contains portions of the Library), rather than a "work that uses the +library". The executable is therefore covered by this License. +Section 6 states terms for distribution of such executables. + + When a "work that uses the Library" uses material from a header file +that is part of the Library, the object code for the work may be a +derivative work of the Library even though the source code is not. +Whether this is true is especially significant if the work can be +linked without the Library, or if the work is itself a library. The +threshold for this to be true is not precisely defined by law. + + If such an object file uses only numerical parameters, data +structure layouts and accessors, and small macros and small inline +functions (ten lines or less in length), then the use of the object +file is unrestricted, regardless of whether it is legally a derivative +work. (Executables containing this object code plus portions of the +Library will still fall under Section 6.) + + Otherwise, if the work is a derivative of the Library, you may +distribute the object code for the work under the terms of Section 6. +Any executables containing that work also fall under Section 6, +whether or not they are linked directly with the Library itself. + + 6. As an exception to the Sections above, you may also combine or +link a "work that uses the Library" with the Library to produce a +work containing portions of the Library, and distribute that work +under terms of your choice, provided that the terms permit +modification of the work for the customer's own use and reverse +engineering for debugging such modifications. + + You must give prominent notice with each copy of the work that the +Library is used in it and that the Library and its use are covered by +this License. You must supply a copy of this License. If the work +during execution displays copyright notices, you must include the +copyright notice for the Library among them, as well as a reference +directing the user to the copy of this License. Also, you must do one +of these things: + + a) Accompany the work with the complete corresponding + machine-readable source code for the Library including whatever + changes were used in the work (which must be distributed under + Sections 1 and 2 above); and, if the work is an executable linked + with the Library, with the complete machine-readable "work that + uses the Library", as object code and/or source code, so that the + user can modify the Library and then relink to produce a modified + executable containing the modified Library. (It is understood + that the user who changes the contents of definitions files in the + Library will not necessarily be able to recompile the application + to use the modified definitions.) + + b) Use a suitable shared library mechanism for linking with the + Library. A suitable mechanism is one that (1) uses at run time a + copy of the library already present on the user's computer system, + rather than copying library functions into the executable, and (2) + will operate properly with a modified version of the library, if + the user installs one, as long as the modified version is + interface-compatible with the version that the work was made with. + + c) Accompany the work with a written offer, valid for at + least three years, to give the same user the materials + specified in Subsection 6a, above, for a charge no more + than the cost of performing this distribution. + + d) If distribution of the work is made by offering access to copy + from a designated place, offer equivalent access to copy the above + specified materials from the same place. + + e) Verify that the user has already received a copy of these + materials or that you have already sent this user a copy. + + For an executable, the required form of the "work that uses the +Library" must include any data and utility programs needed for +reproducing the executable from it. However, as a special exception, +the materials to be distributed need not include anything that is +normally distributed (in either source or binary form) with the major +components (compiler, kernel, and so on) of the operating system on +which the executable runs, unless that component itself accompanies +the executable. + + It may happen that this requirement contradicts the license +restrictions of other proprietary libraries that do not normally +accompany the operating system. Such a contradiction means you cannot +use both them and the Library together in an executable that you +distribute. + + 7. You may place library facilities that are a work based on the +Library side-by-side in a single library together with other library +facilities not covered by this License, and distribute such a combined +library, provided that the separate distribution of the work based on +the Library and of the other library facilities is otherwise +permitted, and provided that you do these two things: + + a) Accompany the combined library with a copy of the same work + based on the Library, uncombined with any other library + facilities. This must be distributed under the terms of the + Sections above. + + b) Give prominent notice with the combined library of the fact + that part of it is a work based on the Library, and explaining + where to find the accompanying uncombined form of the same work. + + 8. You may not copy, modify, sublicense, link with, or distribute +the Library except as expressly provided under this License. Any +attempt otherwise to copy, modify, sublicense, link with, or +distribute the Library is void, and will automatically terminate your +rights under this License. However, parties who have received copies, +or rights, from you under this License will not have their licenses +terminated so long as such parties remain in full compliance. + + 9. You are not required to accept this License, since you have not +signed it. However, nothing else grants you permission to modify or +distribute the Library or its derivative works. These actions are +prohibited by law if you do not accept this License. Therefore, by +modifying or distributing the Library (or any work based on the +Library), you indicate your acceptance of this License to do so, and +all its terms and conditions for copying, distributing or modifying +the Library or works based on it. + + 10. Each time you redistribute the Library (or any work based on the +Library), the recipient automatically receives a license from the +original licensor to copy, distribute, link with or modify the Library +subject to these terms and conditions. You may not impose any further +restrictions on the recipients' exercise of the rights granted herein. +You are not responsible for enforcing compliance by third parties with +this License. + + 11. If, as a consequence of a court judgment or allegation of patent +infringement or for any other reason (not limited to patent issues), +conditions are imposed on you (whether by court order, agreement or +otherwise) that contradict the conditions of this License, they do not +excuse you from the conditions of this License. If you cannot +distribute so as to satisfy simultaneously your obligations under this +License and any other pertinent obligations, then as a consequence you +may not distribute the Library at all. For example, if a patent +license would not permit royalty-free redistribution of the Library by +all those who receive copies directly or indirectly through you, then +the only way you could satisfy both it and this License would be to +refrain entirely from distribution of the Library. + +If any portion of this section is held invalid or unenforceable under any +particular circumstance, the balance of the section is intended to apply, +and the section as a whole is intended to apply in other circumstances. + +It is not the purpose of this section to induce you to infringe any +patents or other property right claims or to contest validity of any +such claims; this section has the sole purpose of protecting the +integrity of the free software distribution system which is +implemented by public license practices. Many people have made +generous contributions to the wide range of software distributed +through that system in reliance on consistent application of that +system; it is up to the author/donor to decide if he or she is willing +to distribute software through any other system and a licensee cannot +impose that choice. + +This section is intended to make thoroughly clear what is believed to +be a consequence of the rest of this License. + + 12. If the distribution and/or use of the Library is restricted in +certain countries either by patents or by copyrighted interfaces, the +original copyright holder who places the Library under this License may add +an explicit geographical distribution limitation excluding those countries, +so that distribution is permitted only in or among countries not thus +excluded. In such case, this License incorporates the limitation as if +written in the body of this License. + + 13. The Free Software Foundation may publish revised and/or new +versions of the Lesser General Public License from time to time. +Such new versions will be similar in spirit to the present version, +but may differ in detail to address new problems or concerns. + +Each version is given a distinguishing version number. If the Library +specifies a version number of this License which applies to it and +"any later version", you have the option of following the terms and +conditions either of that version or of any later version published by +the Free Software Foundation. If the Library does not specify a +license version number, you may choose any version ever published by +the Free Software Foundation. + + 14. If you wish to incorporate parts of the Library into other free +programs whose distribution conditions are incompatible with these, +write to the author to ask for permission. For software which is +copyrighted by the Free Software Foundation, write to the Free +Software Foundation; we sometimes make exceptions for this. Our +decision will be guided by the two goals of preserving the free status +of all derivatives of our free software and of promoting the sharing +and reuse of software generally. + + NO WARRANTY + + 15. BECAUSE THE LIBRARY IS LICENSED FREE OF CHARGE, THERE IS NO +WARRANTY FOR THE LIBRARY, TO THE EXTENT PERMITTED BY APPLICABLE LAW. +EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR +OTHER PARTIES PROVIDE THE LIBRARY "AS IS" WITHOUT WARRANTY OF ANY +KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE +LIBRARY IS WITH YOU. SHOULD THE LIBRARY PROVE DEFECTIVE, YOU ASSUME +THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. + + 16. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN +WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY +AND/OR REDISTRIBUTE THE LIBRARY AS PERMITTED ABOVE, BE LIABLE TO YOU +FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR +CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE +LIBRARY (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING +RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A +FAILURE OF THE LIBRARY TO OPERATE WITH ANY OTHER SOFTWARE), EVEN IF +SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH +DAMAGES. + + END OF TERMS AND CONDITIONS + + How to Apply These Terms to Your New Libraries + + If you develop a new library, and you want it to be of the greatest +possible use to the public, we recommend making it free software that +everyone can redistribute and change. You can do so by permitting +redistribution under these terms (or, alternatively, under the terms of the +ordinary General Public License). + + To apply these terms, attach the following notices to the library. It is +safest to attach them to the start of each source file to most effectively +convey the exclusion of warranty; and each file should have at least the +"copyright" line and a pointer to where the full notice is found. + + + Copyright (C) + + This library is free software; you can redistribute it and/or + modify it under the terms of the GNU Lesser General Public + License as published by the Free Software Foundation; either + version 2.1 of the License, or (at your option) any later version. + + This library is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU + Lesser General Public License for more details. + + You should have received a copy of the GNU Lesser General Public + License along with this library; if not, write to the Free Software + Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA + +Also add information on how to contact you by electronic and paper mail. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the library, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the + library `Frob' (a library for tweaking knobs) written by James Random Hacker. + + , 1 April 1990 + Ty Coon, President of Vice + +That's all there is to it! diff -r 000000000000 -r 12b984e59d12 license/lgpl.license --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/license/lgpl.license Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,504 @@ + GNU LESSER GENERAL PUBLIC LICENSE + Version 2.1, February 1999 + + Copyright (C) 1991, 1999 Free Software Foundation, Inc. + 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + +[This is the first released version of the Lesser GPL. It also counts + as the successor of the GNU Library Public License, version 2, hence + the version number 2.1.] + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. By contrast, the GNU General Public +Licenses are intended to guarantee your freedom to share and change +free software--to make sure the software is free for all its users. + + This license, the Lesser General Public License, applies to some +specially designated software packages--typically libraries--of the +Free Software Foundation and other authors who decide to use it. You +can use it too, but we suggest you first think carefully about whether +this license or the ordinary General Public License is the better +strategy to use in any particular case, based on the explanations below. + + When we speak of free software, we are referring to freedom of use, +not price. Our General Public Licenses are designed to make sure that +you have the freedom to distribute copies of free software (and charge +for this service if you wish); that you receive source code or can get +it if you want it; that you can change the software and use pieces of +it in new free programs; and that you are informed that you can do +these things. + + To protect your rights, we need to make restrictions that forbid +distributors to deny you these rights or to ask you to surrender these +rights. These restrictions translate to certain responsibilities for +you if you distribute copies of the library or if you modify it. + + For example, if you distribute copies of the library, whether gratis +or for a fee, you must give the recipients all the rights that we gave +you. You must make sure that they, too, receive or can get the source +code. If you link other code with the library, you must provide +complete object files to the recipients, so that they can relink them +with the library after making changes to the library and recompiling +it. And you must show them these terms so they know their rights. + + We protect your rights with a two-step method: (1) we copyright the +library, and (2) we offer you this license, which gives you legal +permission to copy, distribute and/or modify the library. + + To protect each distributor, we want to make it very clear that +there is no warranty for the free library. Also, if the library is +modified by someone else and passed on, the recipients should know +that what they have is not the original version, so that the original +author's reputation will not be affected by problems that might be +introduced by others. + + Finally, software patents pose a constant threat to the existence of +any free program. We wish to make sure that a company cannot +effectively restrict the users of a free program by obtaining a +restrictive license from a patent holder. Therefore, we insist that +any patent license obtained for a version of the library must be +consistent with the full freedom of use specified in this license. + + Most GNU software, including some libraries, is covered by the +ordinary GNU General Public License. This license, the GNU Lesser +General Public License, applies to certain designated libraries, and +is quite different from the ordinary General Public License. We use +this license for certain libraries in order to permit linking those +libraries into non-free programs. + + When a program is linked with a library, whether statically or using +a shared library, the combination of the two is legally speaking a +combined work, a derivative of the original library. The ordinary +General Public License therefore permits such linking only if the +entire combination fits its criteria of freedom. The Lesser General +Public License permits more lax criteria for linking other code with +the library. + + We call this license the "Lesser" General Public License because it +does Less to protect the user's freedom than the ordinary General +Public License. It also provides other free software developers Less +of an advantage over competing non-free programs. These disadvantages +are the reason we use the ordinary General Public License for many +libraries. However, the Lesser license provides advantages in certain +special circumstances. + + For example, on rare occasions, there may be a special need to +encourage the widest possible use of a certain library, so that it becomes +a de-facto standard. To achieve this, non-free programs must be +allowed to use the library. A more frequent case is that a free +library does the same job as widely used non-free libraries. In this +case, there is little to gain by limiting the free library to free +software only, so we use the Lesser General Public License. + + In other cases, permission to use a particular library in non-free +programs enables a greater number of people to use a large body of +free software. For example, permission to use the GNU C Library in +non-free programs enables many more people to use the whole GNU +operating system, as well as its variant, the GNU/Linux operating +system. + + Although the Lesser General Public License is Less protective of the +users' freedom, it does ensure that the user of a program that is +linked with the Library has the freedom and the wherewithal to run +that program using a modified version of the Library. + + The precise terms and conditions for copying, distribution and +modification follow. Pay close attention to the difference between a +"work based on the library" and a "work that uses the library". The +former contains code derived from the library, whereas the latter must +be combined with the library in order to run. + + GNU LESSER GENERAL PUBLIC LICENSE + TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION + + 0. This License Agreement applies to any software library or other +program which contains a notice placed by the copyright holder or +other authorized party saying it may be distributed under the terms of +this Lesser General Public License (also called "this License"). +Each licensee is addressed as "you". + + A "library" means a collection of software functions and/or data +prepared so as to be conveniently linked with application programs +(which use some of those functions and data) to form executables. + + The "Library", below, refers to any such software library or work +which has been distributed under these terms. A "work based on the +Library" means either the Library or any derivative work under +copyright law: that is to say, a work containing the Library or a +portion of it, either verbatim or with modifications and/or translated +straightforwardly into another language. (Hereinafter, translation is +included without limitation in the term "modification".) + + "Source code" for a work means the preferred form of the work for +making modifications to it. For a library, complete source code means +all the source code for all modules it contains, plus any associated +interface definition files, plus the scripts used to control compilation +and installation of the library. + + Activities other than copying, distribution and modification are not +covered by this License; they are outside its scope. The act of +running a program using the Library is not restricted, and output from +such a program is covered only if its contents constitute a work based +on the Library (independent of the use of the Library in a tool for +writing it). Whether that is true depends on what the Library does +and what the program that uses the Library does. + + 1. You may copy and distribute verbatim copies of the Library's +complete source code as you receive it, in any medium, provided that +you conspicuously and appropriately publish on each copy an +appropriate copyright notice and disclaimer of warranty; keep intact +all the notices that refer to this License and to the absence of any +warranty; and distribute a copy of this License along with the +Library. + + You may charge a fee for the physical act of transferring a copy, +and you may at your option offer warranty protection in exchange for a +fee. + + 2. You may modify your copy or copies of the Library or any portion +of it, thus forming a work based on the Library, and copy and +distribute such modifications or work under the terms of Section 1 +above, provided that you also meet all of these conditions: + + a) The modified work must itself be a software library. + + b) You must cause the files modified to carry prominent notices + stating that you changed the files and the date of any change. + + c) You must cause the whole of the work to be licensed at no + charge to all third parties under the terms of this License. + + d) If a facility in the modified Library refers to a function or a + table of data to be supplied by an application program that uses + the facility, other than as an argument passed when the facility + is invoked, then you must make a good faith effort to ensure that, + in the event an application does not supply such function or + table, the facility still operates, and performs whatever part of + its purpose remains meaningful. + + (For example, a function in a library to compute square roots has + a purpose that is entirely well-defined independent of the + application. Therefore, Subsection 2d requires that any + application-supplied function or table used by this function must + be optional: if the application does not supply it, the square + root function must still compute square roots.) + +These requirements apply to the modified work as a whole. If +identifiable sections of that work are not derived from the Library, +and can be reasonably considered independent and separate works in +themselves, then this License, and its terms, do not apply to those +sections when you distribute them as separate works. But when you +distribute the same sections as part of a whole which is a work based +on the Library, the distribution of the whole must be on the terms of +this License, whose permissions for other licensees extend to the +entire whole, and thus to each and every part regardless of who wrote +it. + +Thus, it is not the intent of this section to claim rights or contest +your rights to work written entirely by you; rather, the intent is to +exercise the right to control the distribution of derivative or +collective works based on the Library. + +In addition, mere aggregation of another work not based on the Library +with the Library (or with a work based on the Library) on a volume of +a storage or distribution medium does not bring the other work under +the scope of this License. + + 3. You may opt to apply the terms of the ordinary GNU General Public +License instead of this License to a given copy of the Library. To do +this, you must alter all the notices that refer to this License, so +that they refer to the ordinary GNU General Public License, version 2, +instead of to this License. (If a newer version than version 2 of the +ordinary GNU General Public License has appeared, then you can specify +that version instead if you wish.) Do not make any other change in +these notices. + + Once this change is made in a given copy, it is irreversible for +that copy, so the ordinary GNU General Public License applies to all +subsequent copies and derivative works made from that copy. + + This option is useful when you wish to copy part of the code of +the Library into a program that is not a library. + + 4. You may copy and distribute the Library (or a portion or +derivative of it, under Section 2) in object code or executable form +under the terms of Sections 1 and 2 above provided that you accompany +it with the complete corresponding machine-readable source code, which +must be distributed under the terms of Sections 1 and 2 above on a +medium customarily used for software interchange. + + If distribution of object code is made by offering access to copy +from a designated place, then offering equivalent access to copy the +source code from the same place satisfies the requirement to +distribute the source code, even though third parties are not +compelled to copy the source along with the object code. + + 5. A program that contains no derivative of any portion of the +Library, but is designed to work with the Library by being compiled or +linked with it, is called a "work that uses the Library". Such a +work, in isolation, is not a derivative work of the Library, and +therefore falls outside the scope of this License. + + However, linking a "work that uses the Library" with the Library +creates an executable that is a derivative of the Library (because it +contains portions of the Library), rather than a "work that uses the +library". The executable is therefore covered by this License. +Section 6 states terms for distribution of such executables. + + When a "work that uses the Library" uses material from a header file +that is part of the Library, the object code for the work may be a +derivative work of the Library even though the source code is not. +Whether this is true is especially significant if the work can be +linked without the Library, or if the work is itself a library. The +threshold for this to be true is not precisely defined by law. + + If such an object file uses only numerical parameters, data +structure layouts and accessors, and small macros and small inline +functions (ten lines or less in length), then the use of the object +file is unrestricted, regardless of whether it is legally a derivative +work. (Executables containing this object code plus portions of the +Library will still fall under Section 6.) + + Otherwise, if the work is a derivative of the Library, you may +distribute the object code for the work under the terms of Section 6. +Any executables containing that work also fall under Section 6, +whether or not they are linked directly with the Library itself. + + 6. As an exception to the Sections above, you may also combine or +link a "work that uses the Library" with the Library to produce a +work containing portions of the Library, and distribute that work +under terms of your choice, provided that the terms permit +modification of the work for the customer's own use and reverse +engineering for debugging such modifications. + + You must give prominent notice with each copy of the work that the +Library is used in it and that the Library and its use are covered by +this License. You must supply a copy of this License. If the work +during execution displays copyright notices, you must include the +copyright notice for the Library among them, as well as a reference +directing the user to the copy of this License. Also, you must do one +of these things: + + a) Accompany the work with the complete corresponding + machine-readable source code for the Library including whatever + changes were used in the work (which must be distributed under + Sections 1 and 2 above); and, if the work is an executable linked + with the Library, with the complete machine-readable "work that + uses the Library", as object code and/or source code, so that the + user can modify the Library and then relink to produce a modified + executable containing the modified Library. (It is understood + that the user who changes the contents of definitions files in the + Library will not necessarily be able to recompile the application + to use the modified definitions.) + + b) Use a suitable shared library mechanism for linking with the + Library. A suitable mechanism is one that (1) uses at run time a + copy of the library already present on the user's computer system, + rather than copying library functions into the executable, and (2) + will operate properly with a modified version of the library, if + the user installs one, as long as the modified version is + interface-compatible with the version that the work was made with. + + c) Accompany the work with a written offer, valid for at + least three years, to give the same user the materials + specified in Subsection 6a, above, for a charge no more + than the cost of performing this distribution. + + d) If distribution of the work is made by offering access to copy + from a designated place, offer equivalent access to copy the above + specified materials from the same place. + + e) Verify that the user has already received a copy of these + materials or that you have already sent this user a copy. + + For an executable, the required form of the "work that uses the +Library" must include any data and utility programs needed for +reproducing the executable from it. However, as a special exception, +the materials to be distributed need not include anything that is +normally distributed (in either source or binary form) with the major +components (compiler, kernel, and so on) of the operating system on +which the executable runs, unless that component itself accompanies +the executable. + + It may happen that this requirement contradicts the license +restrictions of other proprietary libraries that do not normally +accompany the operating system. Such a contradiction means you cannot +use both them and the Library together in an executable that you +distribute. + + 7. You may place library facilities that are a work based on the +Library side-by-side in a single library together with other library +facilities not covered by this License, and distribute such a combined +library, provided that the separate distribution of the work based on +the Library and of the other library facilities is otherwise +permitted, and provided that you do these two things: + + a) Accompany the combined library with a copy of the same work + based on the Library, uncombined with any other library + facilities. This must be distributed under the terms of the + Sections above. + + b) Give prominent notice with the combined library of the fact + that part of it is a work based on the Library, and explaining + where to find the accompanying uncombined form of the same work. + + 8. You may not copy, modify, sublicense, link with, or distribute +the Library except as expressly provided under this License. Any +attempt otherwise to copy, modify, sublicense, link with, or +distribute the Library is void, and will automatically terminate your +rights under this License. However, parties who have received copies, +or rights, from you under this License will not have their licenses +terminated so long as such parties remain in full compliance. + + 9. You are not required to accept this License, since you have not +signed it. However, nothing else grants you permission to modify or +distribute the Library or its derivative works. These actions are +prohibited by law if you do not accept this License. Therefore, by +modifying or distributing the Library (or any work based on the +Library), you indicate your acceptance of this License to do so, and +all its terms and conditions for copying, distributing or modifying +the Library or works based on it. + + 10. Each time you redistribute the Library (or any work based on the +Library), the recipient automatically receives a license from the +original licensor to copy, distribute, link with or modify the Library +subject to these terms and conditions. You may not impose any further +restrictions on the recipients' exercise of the rights granted herein. +You are not responsible for enforcing compliance by third parties with +this License. + + 11. If, as a consequence of a court judgment or allegation of patent +infringement or for any other reason (not limited to patent issues), +conditions are imposed on you (whether by court order, agreement or +otherwise) that contradict the conditions of this License, they do not +excuse you from the conditions of this License. If you cannot +distribute so as to satisfy simultaneously your obligations under this +License and any other pertinent obligations, then as a consequence you +may not distribute the Library at all. For example, if a patent +license would not permit royalty-free redistribution of the Library by +all those who receive copies directly or indirectly through you, then +the only way you could satisfy both it and this License would be to +refrain entirely from distribution of the Library. + +If any portion of this section is held invalid or unenforceable under any +particular circumstance, the balance of the section is intended to apply, +and the section as a whole is intended to apply in other circumstances. + +It is not the purpose of this section to induce you to infringe any +patents or other property right claims or to contest validity of any +such claims; this section has the sole purpose of protecting the +integrity of the free software distribution system which is +implemented by public license practices. Many people have made +generous contributions to the wide range of software distributed +through that system in reliance on consistent application of that +system; it is up to the author/donor to decide if he or she is willing +to distribute software through any other system and a licensee cannot +impose that choice. + +This section is intended to make thoroughly clear what is believed to +be a consequence of the rest of this License. + + 12. If the distribution and/or use of the Library is restricted in +certain countries either by patents or by copyrighted interfaces, the +original copyright holder who places the Library under this License may add +an explicit geographical distribution limitation excluding those countries, +so that distribution is permitted only in or among countries not thus +excluded. In such case, this License incorporates the limitation as if +written in the body of this License. + + 13. The Free Software Foundation may publish revised and/or new +versions of the Lesser General Public License from time to time. +Such new versions will be similar in spirit to the present version, +but may differ in detail to address new problems or concerns. + +Each version is given a distinguishing version number. If the Library +specifies a version number of this License which applies to it and +"any later version", you have the option of following the terms and +conditions either of that version or of any later version published by +the Free Software Foundation. If the Library does not specify a +license version number, you may choose any version ever published by +the Free Software Foundation. + + 14. If you wish to incorporate parts of the Library into other free +programs whose distribution conditions are incompatible with these, +write to the author to ask for permission. For software which is +copyrighted by the Free Software Foundation, write to the Free +Software Foundation; we sometimes make exceptions for this. Our +decision will be guided by the two goals of preserving the free status +of all derivatives of our free software and of promoting the sharing +and reuse of software generally. + + NO WARRANTY + + 15. BECAUSE THE LIBRARY IS LICENSED FREE OF CHARGE, THERE IS NO +WARRANTY FOR THE LIBRARY, TO THE EXTENT PERMITTED BY APPLICABLE LAW. +EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR +OTHER PARTIES PROVIDE THE LIBRARY "AS IS" WITHOUT WARRANTY OF ANY +KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE +LIBRARY IS WITH YOU. SHOULD THE LIBRARY PROVE DEFECTIVE, YOU ASSUME +THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. + + 16. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN +WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY +AND/OR REDISTRIBUTE THE LIBRARY AS PERMITTED ABOVE, BE LIABLE TO YOU +FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR +CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE +LIBRARY (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING +RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A +FAILURE OF THE LIBRARY TO OPERATE WITH ANY OTHER SOFTWARE), EVEN IF +SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH +DAMAGES. + + END OF TERMS AND CONDITIONS + + How to Apply These Terms to Your New Libraries + + If you develop a new library, and you want it to be of the greatest +possible use to the public, we recommend making it free software that +everyone can redistribute and change. You can do so by permitting +redistribution under these terms (or, alternatively, under the terms of the +ordinary General Public License). + + To apply these terms, attach the following notices to the library. It is +safest to attach them to the start of each source file to most effectively +convey the exclusion of warranty; and each file should have at least the +"copyright" line and a pointer to where the full notice is found. + + [one line to give the library's name and a brief idea of what it does.] + Copyright (C) [year] [name of author] + + This library is free software; you can redistribute it and/or + modify it under the terms of the GNU Lesser General Public + License as published by the Free Software Foundation; either + version 2.1 of the License, or (at your option) any later version. + + This library is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU + Lesser General Public License for more details. + + You should have received a copy of the GNU Lesser General Public + License along with this library; if not, write to the Free Software + Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. + +Also add information on how to contact you by electronic and paper mail. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the library, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the + library `Frob' (a library for tweaking knobs) written by James Random Hacker. + + [signature of Ty Coon], 1 April 1990 + Ty Coon, President of Vice + +That's all there is to it! + + diff -r 000000000000 -r 12b984e59d12 padelnew.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/padelnew.xml Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,83 @@ + + + PADEL_PATH + padel + + + + +"PaDEL Descriptor Calculation Tool" + +#if '.smi' in $input.name +/bin/mkdir $input.extra_files_path; +ln -s $input $input.extra_files_path/molecule.smi; +/usr/bin/java -jar \$PADEL_PATH/PaDEL-Descriptor.jar -dir $input.extra_files_path/molecule.smi -2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate $fingerprint $retainorder -file $descriptor -log > $log ; +/bin/rm -rf $input.extra_files_path; +#else +/usr/bin/java -jar \$PADEL_PATH/PaDEL-Descriptor.jar -dir $input -2d $detectaromaticity $removesalt $standardizenitro $convert3d $retain3d $coordinate $fingerprint $retainorder -file $descriptor -log >$log +#end if + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +Input may be any sdf,smile or mol2 file and output file will be in CSV format. + + + diff -r 000000000000 -r 12b984e59d12 removeduplecate.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/removeduplecate.xml Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,19 @@ + +"Removes Repeated Entry From File" + + PADEL_PATH + + + + +\$PADEL_PATH/tool3/removeduplecate.R $Input1 $Non_redudant_mega_file + + + + + + + +run command with Descriptor file and in csv format only .output file will be in CSV format. + + diff -r 000000000000 -r 12b984e59d12 tool2/addact.pl --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool2/addact.pl Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,25 @@ +#!/usr/bin/perl +use warnings; +use strict; +open(FH,$ARGV[0]) or die "Couldn't open file, $!"; +open(DH,">$ARGV[4]") or die "Couldn't open file, $!"; +my $first_line = scalar ; +chomp($first_line); +$first_line = join(",",$first_line,"outcome\n"); +print DH $first_line; +while(){chomp($_); +my $line= join(",",$_,"$ARGV[1]\n"); +print DH $line; +} +close FH; +open(SH,$ARGV[2]) or die "Coudn't open file,$!"; +scalar ; +while(){ +if($ARGV[1] ne $ARGV[3]){chomp($_); +my $line1= join(",",$_,"$ARGV[3]\n"); +print DH $line1; +} +else{ print ("There is error to assign activity\n");exit;} +} +close SH; +close DH; diff -r 000000000000 -r 12b984e59d12 tool2/addact.pl.copy --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool2/addact.pl.copy Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,25 @@ +#!/usr/bin/perl +use warnings; +use strict; +open(FH,$ARGV[0]) or die "Couldn't open file, $!"; +open(DH,">tmp.txt") or die "Couldn't open file, $!"; +my $first_line = scalar ; +chomp($first_line); +$first_line = join(",",$first_line,"outcome\n"); +print DH $first_line; +while(){chomp($_); +my $line= join(",",$_,"$ARGV[1]\n"); +print DH $line; +} +close FH; +open(SH,$ARGV[2]) or die "Coudn't open file,$!"; +scalar ; +while(){ +if($ARGV[1] ne $ARGV[3]){chomp($_); +my $line1= join(",",$_,"$ARGV[3]\n"); +print DH $line1; +} +else{ print ("There is error to assign activity\n");exit;} +} +close SH; +close DH; diff -r 000000000000 -r 12b984e59d12 tool3/removeduplecate.R --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool3/removeduplecate.R Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,11 @@ +args <- commandArgs(TRUE) + + +res1 <- read.csv(args[1]) +#res11 <- duplicated(res1[,1:length(res1) - 1]) +res11 <- duplicated(res1[,1]) +result <- res1[!res11,] +names1 <- result[,1] +rownames(result) <- names1 +result$Name <- NULL +write.csv(result,file=args[2]) diff -r 000000000000 -r 12b984e59d12 tool_dependencies.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool_dependencies.xml Thu Jan 07 01:38:52 2016 -0500 @@ -0,0 +1,13 @@ + + + + + $REPOSITORY_INSTALL_DIR + + + + + PaDEL v 2.18 installed successfully. + + +