70508343 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 28 29 30 31 32 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 15 15 15 16 16 16 17 17 17 12 9 17 14 15 14 6 7 8 12 13 10 18 11 19 10 11 20 21 22 23 14 24 16 25 26 27 28 29 30 31 32 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 12 13 14 24 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 28 29 30 31 32 0.0647 -3.8955 3.2666 1.2921 -0.5395 0.6609 -1.0308 -1.1763 -2.7953 -2.1587 -2.3042 0.4128 1.8593 2.0648 3.6366 4.9868 -4.3441 -0.5446 -0.804 -2.4867 -2.7949 -0.4467 1.2907 2.7603 3.6919 2.8855 4.9518 5.7449 5.301 -5.2275 -3.5953 -4.6603 4.2685 -1.5511 -0.7035 -0.92 0.816 1.6602 0.0258 0.8111 -0.7745 -0.7695 0.0158 3.0244 1.106 -0.2795 -2.0391 -2.3564 -2.3344 0.0199 1.4143 -1.3587 0.0146 3.0572 3.4101 1.6807 -2.122 -2.7404 -2.2598 -1.6516 -3.3724 -2.8885 -3.0761 -1.7039 0.4871 0.4191 -0.1206 1.0523 -0.1824 -0.3965 -1.2215 1.0586 0.2215 -1.0196 1.2607 -0.9719 -0.1298 0.3596 0.238 -0.3685 -0.686 -2.1942 1.8828 -1.8691 2.2301 -1.6471 -1.4983 -0.3308 1.3292 -0.1425 -1.4587 -0.0112 -0.1137 -0.352 -0.9838 -1.5241 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433DF3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.2946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18058709386675967817 12553582 1 18188208706406133210 12633257 1 15123503752616853383 12788726 201 17973715883633406065 13533116 47 18192716876722848419 13955234 65 17979357783091344883 15852999 172 17175173934722152273 16945 1 18120940765502264961 17539 30 18191296083538335060 1813 80 18271538545323152766 18915476 22 17977079569060445549 19765921 60 17049084183295867689 20291156 8 18411980260650418942 20361792 2 18410006632993708206 20388580 30 18338236071578246791 20645477 70 18044646740710286967 20671657 53 18410013264518282095 20871998 22 18409726283409413132 21296965 67 18408316692095888276 21731228 192 10879986978019866708 22112679 90 18269295515616699912 2255824 54 17978794832621458828 23419403 2 17103350403385390604 23526113 38 17822006574829104393 23559900 14 18267014132637725803 23598288 3 17901693491442978012 23728640 28 17326315641912363554 4340502 62 17544753895169004811 458136 41 17612333134928050441 474 4 17549542259275676737 6992083 37 18199206009017256689 7364860 26 18122625217147303689 77188 2 18411418431615098028 81228 2 18047173177596424832 84936 31 17905316678313824693 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.19 7.03 4.06 1.12 3.2 4.7 0.01 -10.34 -0.26 0.9 -0.21 -0.51 0.12 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 677.053 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 16 8 30 29 28 26 18 9 31 12 17 3 14 25 24 11 6 4 19 5 23 2 13 15 10 21 20 22 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.23 10 -0.15 11 -0.15 12 0.37 13 -0.14 14 0.71 15 0.28 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 24 0.15 3 -0.43 4 -0.57 5 0.03 6 -0.17 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 6 5 7 8 9 10 11 rings 17 0 0 0 1 1 0 0 1 1