5311429 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 6 7 12 27 12 5 8 18 7 9 10 8 11 13 14 15 16 17 19 20 21 22 23 24 12 25 26 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 11 8 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 22 23 24 25 26 27 -0.0933 -4.0722 -2.6919 1.9038 2.2802 -0.4769 1.1603 0.5716 2.5618 3.5683 -1.8383 -2.8735 -0.5629 1.0534 1.3799 0.3093 0.6018 1.8989 3.3172 1.6659 2.9425 3.8939 3.4239 4.3882 -1.7709 -2.1789 -4.7695 -0.709 0.2668 -1.3162 1.0723 -0.1784 0.4438 -1.2219 1.5443 0.0903 -0.7066 0.9011 -0.1865 0.1556 -1.542 -2.1195 2.4109 1.8998 0.9036 0.8749 0.3984 -0.8127 -1.6406 -0.9116 0.0154 1.1682 1.7708 -0.4204 0.3452 0.4276 -0.4495 -0.634 0.0554 -0.4115 -0.111 -0.2424 1.5449 -0.5972 0.0938 -0.0212 -1.4683 -1.1556 0.4781 -0.8597 0.7937 -1.6408 1.67 2.0936 2.0367 -0.1249 -1.6646 -0.505 1.1554 -0.4784 0.3657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510BC500000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.1072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411703179372062902 10857977 72 18411125931409339656 11062470 55 12612760115794546142 11132069 177 18411410726390365347 12032990 46 18410018701983886526 12932764 1 17313377950575838783 13380536 305 18260838137027273596 14128692 85 18410577309487910373 14144814 61 18334857203858527961 14325111 11 18410013277350488405 14993402 34 18260272949306207382 16945 1 18334848407443648421 18175812 5 17775563143473433374 18186145 218 17822006540643159895 20201158 50 18261112954588553467 20671657 53 14780376810079796994 21293036 1 18041007236830843278 22169311 14 17275385399951291331 23380061 330 18411409635463553391 3248919 1 18341324574208021647 5084963 1 18343023268080547928 57812782 119 17489585645282987258 7364860 26 18269558402381278316 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 224.37 5.87 1.31 0.92 2.98 0.1 -0.28 -1.03 -0.34 -0.02 0.19 -0.64 0.04 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 443.031 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 18 15 6 10 3 1 12 16 8 7 2 14 13 5 11 9 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.56 11 0.06 12 0.66 18 0.36 2 -0.65 27 0.5 3 -0.57 4 -0.9 5 0.27 6 0.28 7 0.28 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 12 anion 3 5 9 10 hydrophobe 6 1 4 5 6 7 8 rings 12 1 1 0 0 0 0 0 1 1