22775754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 21 8 10 12 8 9 10 10 12 28 8 11 12 14 15 13 27 16 18 19 29 20 30 17 31 22 23 32 33 34 21 35 21 36 24 37 25 38 26 39 26 40 41 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 7 8 12 11 13 27 1 1 13 11 18 16 31 17 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 3.953 -0.2678 4.0455 0.7086 1.9167 2.3617 0.1046 0.5396 2.3985 2.8632 -1.2035 1.0511 -2.2973 1.8787 3.3817 -2.244 -3.2537 -3.4183 2.3421 3.8452 3.3251 -3.8979 -3.5699 -4.8583 -4.5303 -5.1745 -1.5382 3.0444 1.117 3.7905 -1.5534 -3.7048 -3.0956 -4.3278 1.9276 4.6104 -3.6636 -3.0723 -5.36 -4.7749 -5.9218 5.0296 -0.11 -1.5877 -4.6702 -0.7479 -3.0743 -2.3812 -0.9655 0.6183 -1.7717 -2.6686 -3.4941 -1.7218 1.5722 0.9794 -0.5325 0.5288 -2.131 2.8869 2.2942 3.248 0.9624 1.1046 1.9714 2.1136 2.547 -3.7015 -3.8087 1.3041 0.2493 -0.378 -3.1721 -2.0515 -1.5387 3.6176 2.5596 0.5232 0.7891 2.3089 2.5636 3.3331 -0.1607 -0.5582 0.6192 0.2383 0.042 0.2901 -0.0461 -0.1955 -0.0058 0.3142 -0.1213 0.167 -0.3239 0.8693 -0.9271 0.3111 0.2354 -1.2467 0.8233 -0.9731 -0.098 1.3943 -0.9952 1.3225 -1.0668 0.0921 -0.0406 0.4573 1.5969 -1.6209 1.1442 -1.0585 -2.29 -1.1174 1.513 -1.698 2.361 -1.9091 2.2247 -2.0245 0.0362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015B87CA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.1283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17473545750809708155 10670039 82 17975142242600014300 10871710 139 18124032596911036245 10937287 8 18338518654614425481 1100329 8 18411700942011015674 11059048 146 18266468774422384764 11059845 2 18051667114238704224 12107183 9 18191286373641022776 12173636 292 18122061167745266278 12403260 363 18267566061246616678 12422481 6 18042381622382501600 12633257 1 18337664213804345269 12788726 201 17764575908540029471 13134695 92 17904199222581776383 13140716 1 18410013234348094003 13583140 156 18189062993309131443 13590594 115 17690000037700664627 138480 1 18050006592979494313 13878862 14 18117823422969029357 13965767 371 18041266751561304396 14251764 75 18341625840590088369 14466204 15 18265600018824092674 14790565 3 18337394945710590116 14848178 96 18411978078907532237 14955137 171 18193004724972181562 15081414 286 18124318198845130222 151778 21 18408328769676098665 16992727 255 18189357782979943908 17980427 23 18127100058016713942 18785283 64 18334581196069158481 20642791 178 18408041819132699746 21033650 10 17395032280440443460 21860390 5 18056478352859769087 22393880 68 18272093845955864748 23558518 356 18338221769395764475 23559900 14 18339916000896925451 23845131 108 18334864952307026243 283562 15 18123466352755011687 350125 39 18337954592312122707 469060 322 17685791502854005147 474 4 18340484457277923587 5048184 11 18411984701841866337 5252454 2 18410301328070277141 5283173 99 17908434898398035156 550186 7 17549278372590593676 58902169 19 17624670395023235693 6371009 1 18123163930800279024 7808743 9 17905046211623539488 84936 182 18341888632036223530 9849439 229 18268421498504674521 9981440 41 18265324195691716235 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 513.44 10.02 6.13 1.07 3.47 1.11 0 -12.55 -0.39 -3.78 0.34 0.71 -0.48 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1107.131 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.11 10 0.69 11 -0.15 12 0.62 13 -0.14 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 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 5 -0.24 6 -0.49 7 0.03 8 0.62 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 17 22 23 24 25 26 rings 6 5 6 7 8 10 12 rings 6 9 14 15 19 20 21 rings 26 0 0 0 2 2 0 0 1 3