16666 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 8 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 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 31 3 4 8 12 6 13 7 14 15 6 7 9 16 17 18 19 20 10 11 21 22 23 24 25 26 27 28 29 30 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 1 1 1 1 1 1 2 3 4 8 12 1 1 3 1 2 6 13 1 1 5 6 7 9 16 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 0.4167 0.7056 -0.0704 0.1195 -2.1491 -1.5705 -1.3769 2.1959 -3.6356 2.964 2.4009 0.6107 0.0505 0.6057 0.2458 -2.0478 -2.0912 -1.7507 -1.7607 -1.5344 2.5987 -4.1928 -4.0574 -3.8026 2.7722 4.042 2.7273 2.1015 3.4719 1.9134 0.2875 2.3656 -0.0351 1.1567 -1.3636 -0.2825 1.0447 -1.4666 0.0476 -0.3844 -1.0757 -0.0067 0.0011 1.2366 -2.217 -1.4865 -0.3149 1.8891 1.1543 -2.4073 -1.5097 0.9985 0.4445 -1.319 -0.3576 -2.0566 -0.8974 -1.1242 -0.9567 0.0983 0.8109 2.3126 0.4212 0.4283 -0.156 -0.067 -0.3743 0.1258 0.2195 0.0872 -0.038 0.7771 -1.4238 1.5233 -1.2394 0.4162 -1.1471 -1.4673 -0.3438 1.204 -0.1934 1.305 0.4579 -0.4872 -0.4227 1.0441 0.3315 0.6899 1.8452 -1.8739 -1.6398 -1.9586 1.3836 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000411A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.9969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18333445439191448178 10353120 184 18412270531899129789 10857977 72 18271795813695286792 11206711 2 18409163286475154517 12032990 46 18411140212360533419 12423570 1 12430958556949788188 14993402 34 18412547630251476767 15310529 11 17094961056581774839 15775835 57 18114186370903890398 161256 15 17616549783416208691 16945 1 18413390947090641139 193761 8 17762615492245295851 20201158 50 18343019999336389046 20645476 183 17822587099773130102 20653085 51 16081370704728568263 20711985 344 18056221088845716428 21040471 1 17907865002774873840 22802520 49 17700707159283309982 23402539 116 18129362865472434774 23402655 69 18123165946068869677 23463225 33 18262796263756480202 23552423 10 17973445695846255015 2748010 2 18049722124801065919 29004967 10 16272204172181368834 5084963 1 17676481718314714110 53812654 25 18411128143518028502 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 4.55 1.71 0.9 1.11 0.6 0.22 -1.23 0.21 0.02 -0.29 -0.59 -0.01 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 426.915 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 3 1 -0.68 3 0.28 31 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 donor 3 8 10 11 hydrophobe 6 2 3 4 5 6 7 rings 11 3 3 0 0 0 0 0 1 1