46829228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 9 10 11 7 8 11 5 11 12 6 13 9 14 15 10 16 17 18 19 20 21 13 22 23 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.5016 0.3184 -0.8314 1.51 1.6558 2.943 -1.9297 -1.1237 -3.2295 -2.4766 0.2885 2.7496 3.6272 -2.0154 -1.6991 -0.3573 -1.1398 -3.1885 -4.0613 -2.7485 -2.4436 2.8872 4.7005 0.6958 -2.1167 -0.1776 -0.2459 0.9914 1.3122 -0.85 1.2156 -0.6923 1.3029 -0.9247 -0.7601 0.2494 -0.3678 -1.9079 1.6136 1.7966 -1.2054 -1.1159 2.3512 0.8156 -1.7548 0.2595 -0.0506 -0.4057 0.2367 -0.0953 0.435 0.4014 0.9306 -0.136 0.1579 -0.8392 -0.1234 -0.4059 -0.1054 1.9116 1.0919 -0.8057 0.7926 -0.8101 0.729 -0.9975 -1.8212 -0.8062 -0.2188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 02CA8EAC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.2286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408882906261572709 11132069 177 18334292084967857501 12897270 3 18340485578026854989 12932764 1 18408327674311543858 13380535 76 18335419028441119747 14325111 11 18411418414471547908 15219456 202 18337676317254449827 15775835 57 18272370892646907950 16945 1 18269554935999285339 17844478 74 18335993046440529153 17846911 113 18408878538422101633 18175812 5 18408325496910564591 18186145 218 18060427906179919384 200 152 17775279452552028253 20201158 50 18410856525538520569 20645477 70 18130507418417177343 21028194 46 18408042896641846772 21501502 16 18192147101390660331 23402539 116 18336252505298803551 23402655 69 18201997694546284869 2748010 2 18411140242419698508 3248919 1 16702308940027286982 57812782 119 18408321085921090178 6333449 129 18407758136368576031 7364860 26 18119806911121103915 81228 2 17694206073514947586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.87 5.99 1.58 0.77 0.92 0.17 -0.01 -1.13 0.04 -0.19 0.14 -0.15 0 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 488.95 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.4 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 15 5 3 4 13 14 11 7 6 2 9 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.56 10 0.28 11 0.64 12 -0.3 13 0.08 2 -0.57 22 0.15 23 0.15 3 -0.66 4 0.56 5 -0.42 6 -0.23 7 0.3 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 5 4 5 6 12 13 rings 6 1 3 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 1