31513 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 33 8 8 8 8 7 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 16 16 16 6 23 11 15 12 16 13 27 8 14 22 7 8 17 9 10 18 19 12 20 11 21 13 13 24 25 26 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 6 1 7 8 17 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 25 26 27 28 29 30 31 32 33 1.9851 -1.5803 -2.3725 -3.2716 3.0327 1.9806 0.5928 2.9803 -0.2559 0.1436 -1.1542 -1.5538 -2.0029 3.9618 -0.6502 -1.8355 2.3043 3.9719 2.7023 0.1415 0.8442 2.111 2.8958 3.6569 3.9911 4.9781 -3.7098 -0.3745 0.2237 -1.1556 -0.9944 -1.5823 -2.6236 -1.8211 2.6463 -2.0224 0.5965 0.6694 -0.5579 -0.2528 -0.605 -1.2878 1.0673 1.3526 -1.0025 0.3177 0.5982 3.6436 -3.3422 0.1862 -0.8588 -1.4183 -2.2961 1.8307 0.9017 -1.9889 -0.1589 1.5651 0.3772 -0.2409 3.5234 3.6827 4.6112 -3.4691 -3.6286 -4.0256 -1.7441 -0.1309 0.5849 0.6499 0.8198 -1.0656 -0.613 0.1071 -0.2201 -0.5816 -0.1575 0.204 0.2353 1.9373 -0.5485 0.5231 -1.8043 -0.2889 0.791 -0.2428 -0.9031 1.1864 -2.0411 2.6671 2.4492 1.5951 0.8814 -1.6017 0.1109 -0.4618 1.2132 -0.5035 0.8564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007B1900000023 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 16880727907706357042 12382932 28 18411422851130540858 12553582 1 18048898564690819199 13083527 12 17619057773818762899 13294875 104 17186426950832329088 14022347 108 18044688405892561363 14022349 108 17618504727975504528 14817 1 13517390536161852102 15490181 7 17979916008417274999 16945 1 18335433322002259447 18380122 1 18202004365010160654 19049666 15 17983581801711857574 193761 8 17906191877159041789 20388701 513 18409165493624075084 20510252 161 18196382415675207889 20645477 70 17330850526467308551 21421861 104 17686921813666023355 21524375 3 17764869095934800149 21650355 55 18262786484242223194 2334 1 18121235417559614991 23388829 49 17623284283482832439 23402539 116 18340469124276150183 23419403 2 17540219444316644607 23526113 38 17409933522758595030 23557571 272 18341904021004356302 23559900 14 18339933632212455494 27216 239 17843658158251578304 2748010 2 18270137789016117287 3071541 236 18187078412931842855 5902787 121 17900827359410716883 7097593 13 18042946706912985658 7364860 26 17619371121873864695 81228 2 18339093622176088651 84936 182 16898199847261775644 90316 7 18334284396749784976 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.81 4.95 3.47 1.24 4 1.39 0.06 -0.87 2.61 -2.83 -0.31 1.32 -0.26 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 613.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 35 33 34 37 1 8 25 23 27 14 4 18 31 13 42 29 24 30 39 9 32 16 11 43 21 41 12 19 22 40 6 7 36 15 28 10 38 26 17 20 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 10 -0.15 11 0.08 12 0.08 13 0.08 14 0.27 15 0.28 16 0.28 2 -0.36 20 0.15 21 0.15 22 0.36 23 0.4 27 0.45 3 -0.36 4 -0.53 5 -0.9 6 0.42 7 -0.14 8 0.27 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 7 9 10 11 12 13 rings 16 1 0 1 0 0 0 0 1 2