2022 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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 15 15 15 16 16 10 15 13 16 27 9 10 12 9 14 20 11 12 13 14 14 25 26 11 17 18 13 19 16 21 22 23 24 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 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 25 26 27 2.584 -3.7999 4.2188 0.4335 -0.6945 -1.2428 -2.9368 -1.9471 -0.6018 1.7296 -1.6158 -0.0043 -2.8759 -1.9089 3.8997 4.7623 2.1002 1.6282 0.6218 0.0582 4.3205 3.8558 5.7866 4.7811 -1.1514 -2.7753 3.3044 0.3522 0.9358 -1.432 0.997 -1.1578 2.2145 -1.0947 -3.0975 0.1571 0.6821 0.9044 2.2397 0.2839 -1.7472 0.0529 -0.2903 1.5632 -0.1595 3.1189 -1.7177 0.9164 -0.8035 -0.52 0.5309 -3.5877 -3.6443 -1.2166 0.0637 -0.9813 -1.3409 0.6027 0.586 -0.2604 -0.2715 0.4806 0.3712 1.1503 -0.1528 0.2026 -0.5102 0.2401 0.5095 -0.6896 1.6855 1.8433 0.2712 0.9727 1.0361 1.1923 -0.3834 -1.413 0.8742 0.2717 -1.5928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000007E600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.6564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.991 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.76 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 609.089 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 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 0 0 1 6