3806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13 6 19 7 9 5 6 7 8 9 10 12 11 14 13 11 15 16 13 17 18 1 1 2 2 2 1 1 1 1 2 1 2 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 2.5775 0.3558 -2.5651 0.3759 -0.3936 1.7726 -0.2737 0.2334 -1.8679 2.3941 1.6264 -1.7504 -2.485 -0.3434 3.4778 2.1135 -2.2254 -3.5683 3.5091 1.351 2.7113 -1.7631 0.3349 -0.8315 0.2507 1.6605 -2.0825 -0.7561 -0.9985 -2.1622 1.6995 0.5861 -3.0034 -1.0832 -3.1332 2.6746 0.638 1.0725 -0.0004 -0.0004 0.0003 0.0002 -0.0002 0.0006 0.0002 -0.0004 -0.0004 0.0004 -0.0001 0.0002 0.0001 -0.0008 0.0004 -0.0004 0.0005 0.0002 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EDE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.8029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.393 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338517421958434759 12382932 28 18339918221252352450 12423570 1 9981293946328738037 12524768 44 18267589005019388583 13140716 1 18338516343963971882 16945 1 18122344571141134886 193761 8 18338798892597980100 19973954 147 18338800000731398854 21040471 1 17474106501649469062 21501502 16 18410855412888945706 2334 1 18410574015295473410 23552423 10 18334298630239475862 23559900 14 17910960137483910270 241688 4 18338235964129938641 2748010 2 18411136930857443022 2897 32 18265616669984777717 5084963 1 17553750768747216849 528886 8 18339356370757928139 66348 1 18339361864026231415 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 249.93 3.47 2.69 0.59 0.14 0.39 0 -0.41 0 -0.14 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 554.204 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.53 10 -0.15 11 -0.15 12 -0.14 13 -0.14 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.57 3 -0.57 4 0.09 5 0.09 6 0.08 7 0.47 8 -0.15 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 acceptor 1 3 acceptor 6 4 5 6 8 10 11 rings 6 4 5 7 9 12 13 rings 13 0 0 0 0 0 0 0 1 5