11815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 5 8 8 9 9 10 10 11 6 7 4 6 8 7 9 6 7 12 13 10 14 11 15 11 16 17 2 2 1 1 2 1 2 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 -1.5706 -1.5704 0.1231 0.1231 -2.188 -1.2536 -1.2535 1.2979 1.2979 2.497 2.4971 -2.7921 -2.7925 1.301 1.301 3.4437 3.4438 2.3656 -2.3656 0.6958 -0.6958 0 1.1913 -1.1914 1.4219 -1.4219 0.7042 -0.7041 0 -0.0001 2.5058 -2.5058 1.2382 -1.2382 -0.0001 -0.0002 -0.0001 -0.0001 0.0003 0 0.0001 0 0.0001 0 0.0001 0.91 -0.909 0 0.0002 0.0001 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002E2700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.3712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 13000296634183920790 12524768 44 18412549833385200135 12897270 3 18339079418587398046 16945 1 18410573989573012486 18185500 45 18051413169025666742 193761 8 18410573989631034758 19973954 147 18410576201650039980 20871998 184 18201159944016378015 21040471 1 18266741285886250788 2334 1 17978228592727869602 23552423 10 18188772880583040702 23559900 14 18055079766661315430 241688 4 18194683889247916347 2748010 2 18051409866185110732 5084963 1 18058724689522181633 528886 8 18267580384851233538 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 3.21 2.21 0.6 0.9 0 0 0 0 -0.9 0 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 474.857 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 117.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 -0.15 11 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 3 0.09 4 0.09 5 0.12 6 0.42 7 0.42 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 5 anion 5 3 4 5 6 7 rings 6 3 4 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 2