262408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 13 13 15 15 16 16 17 12 10 11 14 10 14 20 11 14 21 9 10 11 9 12 13 18 15 16 19 17 22 17 23 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 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 1.6703 -2.1362 0.1378 -4.4594 -3.2812 -2.1602 -0.878 1.6228 0.2994 -2.1275 -0.8858 2.3103 2.1656 -3.377 3.5632 3.4186 4.1174 0.3452 1.6343 -4.1602 -2.2124 4.1213 3.8502 5.093 -0.921 -2.519 1.6271 1.3863 -0.5567 1.4873 -0.5103 -0.4945 -1.1338 -1.3093 0.9544 -0.3565 -0.0308 0.8129 0.2564 0.5819 0.7256 -2.2048 -0.1354 -1.0636 2.4875 0.3766 0.9473 1.203 2.4192 -0.5045 0.1279 0.2426 -0.1279 0.184 -0.2018 -0.2829 -0.3476 -0.2962 0.0491 0.9152 -1.4744 0.1093 0.9229 -1.4667 -0.2681 -0.5335 -2.417 -0.1853 0.3566 1.848 -2.3939 -0.2623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004010800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.3373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16989123145191815361 10498660 4 18343864402955338097 11132069 177 18413390938263349324 11471102 20 15410894068067849296 12236239 1 18040435503732604972 12403814 3 17748825207399521805 13538477 17 18333728026685916550 13583140 156 17312823779968392421 13764800 53 18343589533696032859 13965767 371 17612880292366423888 15219456 202 17418095433915947158 15342168 16 16299534814338455828 15375358 24 17918272051871970284 15375462 189 18040710372617182497 15669948 3 18410849992835617975 15775835 57 18187086152489498380 16752209 62 18340194293646020919 16945 1 18341894095445503543 18175812 5 17561082535793613060 18186145 218 17131833114874373457 19786989 88 15502667017603293086 20279233 1 17489590064930987598 20510252 161 18059016073326574281 20645477 70 15792271770326195762 22112679 90 18261380170220918422 22802520 49 17774459178360281950 22892500 29 15913320291130355712 23402539 116 18343016722977637628 23493267 7 18336555974803478554 23526113 38 16988570052483633366 23557571 272 18059860626852166414 23559900 14 18202291277773924294 2748010 2 18055625368397211173 34934 24 18334294266531753573 4340502 62 16805615750439537113 474 4 17387421348861490972 633830 44 17604160306459385910 7364860 26 18127130771370026470 77492 1 17967809479178584094 8272917 22 17023467426046305129 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.15 7.14 1.67 1.41 1.82 0.36 0.39 -2.22 0.09 1.05 0.05 -1.19 0.43 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 695.435 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 177.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.62 12 0.18 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 10 11 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 5