21732 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 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 11 12 13 13 16 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 22 16 23 24 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 10 11 14 19 3 1 10 9 12 15 20 3 1 11 1 9 13 17 3 1 12 2 10 13 18 3 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 -1.109 -1.0896 -0.6297 -3.1237 3.7748 4.0806 -1.9637 -2.1619 0.7006 0.6506 -0.7868 -0.8179 -1.3313 1.9067 2.0007 2.8927 -1.4549 -1.5381 1.0401 0.7561 2.2824 1.6741 2.3021 2.0065 -2.0129 0.7069 -2.4418 -1.2569 1.7029 -1.1663 1.149 2.7564 -0.5689 0.4671 -0.7493 0.3418 -1.0352 -0.0624 0.2003 0.1638 0.5898 1.2156 -1.556 1.5009 -0.7831 0.8702 0.9823 -0.7564 -2.0538 2.7773 1.442 0.6746 -0.2945 0.0431 -2.6358 0.3905 -0.5443 0.6134 -0.8906 1.0983 0.5747 -1.2923 1.2313 -0.076 -1.122 0.0643 -0.1972 0.2354 -2.0252 -1.8196 1.9351 1.7658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000054E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 115.272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.203 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18187642458012448907 10948715 1 18267027141719274809 12173636 292 18408888412457196852 12403814 3 18271526510608407053 12423570 1 14089768269315521099 13024252 1 14851602210848100547 13140716 1 16486403425455007378 144361 1 14316715286060413887 14817 1 16389505720367015087 16945 1 17986931085533161645 19765921 60 17913200962816896913 20510252 161 18187362168325321113 20511035 2 16482504316630644910 20600515 1 17900001583513316727 21524375 3 18196370308215238933 2334 1 16342321059487260608 23419403 2 16767567343417268599 23559900 14 18261673770465214794 25 1 17697886873272086873 2748010 2 16054382036636962848 298252 57 17201069271760061841 369184 2 18334579061739431234 430814 3 17898847950838976977 4340502 62 18122075195878952017 5845 1 15105159123035858845 74978 22 18260545594125458976 81228 2 17604724389719599329 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 4.97 2.33 2.29 5.83 0.1 -0.17 0.67 -0.24 -1.18 0.08 -1.53 0.05 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 767.171 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.29 11 0.43 12 0.43 13 0.58 16 0.58 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings 18 4 0 4 0 0 0 0 1 1