58960125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 6 6 7 8 8 9 9 11 11 12 12 13 13 13 5 10 7 5 6 7 8 9 14 11 10 15 10 16 12 17 13 18 19 20 21 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 11 7 17 12 18 13 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 -0.4174 -4.4741 1.6897 -0.1038 -0.9736 -0.5855 1.3155 -2.3251 -1.9369 -2.8068 2.3147 3.6305 4.6728 0.0746 -3.0051 -2.2986 1.9384 3.9979 5.3033 5.3088 4.2372 2.6514 -0.8769 1.1905 0.0657 1.0547 -1.2146 0.324 0.7633 -1.5058 -0.5169 -0.504 -0.3173 -1.1141 -1.9967 1.5332 -2.5072 -1.2526 0.4381 -1.6375 -0.4492 -1.8589 -0.557 -0.3466 1.2667 0.2541 -0.2056 0.5277 0.4644 -0.3915 0.3421 -0.1177 -0.2879 -0.1172 -0.8315 0.8944 -0.7501 0.5612 -0.9771 0.572 -0.1062 -1.4238 -1.505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0383A8FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18113339734123584332 11680986 33 18047192127097058305 12032990 46 18409168852684171979 12186901 62 18113615642975666759 13024252 1 17168435886837786435 13760787 19 15864063291693732187 14178000 29 18341611585445166887 14911166 2 18259979401450896623 14993402 34 17312822679902740495 15219456 202 18272362118303210832 15848700 24 18339913909390043215 16945 1 18041827515544559747 187816 3 17967535674718129915 19026448 5 16558467612557592451 193761 8 17687172102895350331 200 152 17418372484654557502 20201158 50 18272655627757341630 20374829 77 18411696586555481327 20645476 183 16805321123809118979 20711985 344 18335694984163309153 20871999 31 18187362108369943589 21029758 27 18040725783392460877 21061003 4 17346599643096219560 21119208 17 17458067066647286070 21501502 16 18118962481943133058 22713019 99 18341893004450522599 228727 97 17530684286259952200 22926399 37 14851612080709476878 23402539 116 18336824204068984430 23403322 49 18128824049605264790 23557571 272 18411422791660771596 23559900 14 18339637838162763746 2748010 2 18264197191946609881 3286 77 17561079232715874969 7364860 26 18122627424823914341 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 265.4 7.16 1.93 0.87 3.53 1.27 0.07 -3.85 -2.05 -0.55 -0.17 0.33 0.07 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 531.887 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 2 5 4 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 0.18 11 -0.14 12 -0.29 13 0.14 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.18 3 -0.57 4 0.09 5 0.18 6 -0.15 7 0.47 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 13 hydrophobe 1 3 acceptor 6 4 5 6 8 9 10 rings 13 0 0 0 1 1 0 0 1 3