67474625 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 9 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 7 5 6 5 8 9 7 10 14 11 12 16 13 17 11 18 19 15 20 15 21 22 23 24 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 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 -5.1207 0.7163 1.4856 -0.6265 0.8149 2.8351 1.427 -1.3754 -1.2675 3.5419 2.8168 -2.7649 -2.6571 3.5805 -3.4058 -0.895 -0.7009 4.6264 3.3336 -3.3356 -3.1432 4.2088 2.8916 4.2127 0.4005 -2.453 1.0501 0.0154 -0.1074 0.971 -1.3338 -0.6909 0.8406 -0.2049 -1.3749 -0.5719 0.9597 2.246 0.2536 -1.335 1.3963 -0.2244 -2.3171 -1.1271 1.6059 2.1743 3.0859 2.4672 -0.0571 0.4073 -0.178 -0.0001 0.0167 -0.1686 0.2192 -0.9414 0.924 0.0255 0.2223 -0.9589 0.9066 -0.3825 -0.0349 -1.6743 1.6676 0.0258 0.3778 -1.699 1.633 -1.276 -0.5208 0.4832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040594C100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.7956 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 11471102 20 18335417945971853844 12236239 1 18202562864971034461 13221675 6 18060700589453592071 13538477 17 18060128860560748175 13760787 19 18342737446950517759 13760787 5 18272366460989738261 14144814 61 18272369741622000833 14251717 144 18409165489408144610 14897335 6 18339078302154409272 15279307 12 18272366468941863183 15342168 16 17969791962815123916 15669948 3 17632289116447950895 15775835 57 18342460365139931204 16945 1 18335138640254502834 17834072 33 18411695513551921375 1813 80 18052545370388563358 18175812 5 17313391140183112311 18186145 218 18409445899433296300 19026448 4 17821730512159740589 19422 9 18202001023224911079 200 152 18342170042983965985 20279233 1 16877947122292363289 204376 136 18188213229296455900 20559304 39 18130504137241101634 20645476 183 18200592613681306391 20645477 70 18337670824075908335 21267235 1 18343028756859101519 21499 59 18335984280565369204 21524375 3 18340205293104257856 21639500 275 18335973259663599916 2255824 54 18409168775501556002 22854114 111 18409449184898869008 23048698 100 18411983546453056457 23402539 116 16988270998469816717 23402655 69 18341612603099377061 23557571 272 15626225693484302120 23598291 2 18128833944571390224 25 1 18336264630366084820 2748010 2 18190195657546631394 4340502 62 18113341912458188523 474 4 18335423525351155752 5104073 3 18409729582076042675 537710 114 18131632283674582289 57096353 35 18201431544942214773 633830 44 18413113870023201076 7364860 26 18129945576981938926 77492 1 18202561765459393687 8272917 22 18339083662358172671 9981440 41 17623836234674317064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 298.31 7.83 1.79 0.87 4.61 0.14 -0.02 -2.32 -0.52 -1.85 0.07 0.38 -0.02 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 638.776 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.4 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.18 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 3 -0.62 5 0.31 6 0.17 7 0.19 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 6 3 5 6 7 10 11 rings 6 4 8 9 12 13 15 rings 15 0 0 0 0 0 0 0 1 1