790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 10 8 6 9 11 7 10 12 7 9 8 10 7 8 13 14 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -1.7504 1.2179 -0.0658 2.0816 -2.0264 0.1533 0.7203 -1.2651 2.3536 -1.419 1.1816 0.2795 3.3405 -2.0241 1.9036 1.3753 -1.8236 -0.6881 -0.3911 0.5197 -0.7322 0.7783 0.6023 -1.5444 2.3862 -2.7774 1.0428 -2.4655 0.0002 -0.0001 0.0003 0.0001 -0.0005 0.0002 0.0002 0.0002 -0.0004 -0.0002 -0.0003 0.0001 -0.0006 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000031600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.0795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 14440123839807243382 16945 1 18338517546596992806 18185500 45 17834114525638646966 21040471 1 18338798905614841728 23552423 10 18188492492328131382 241688 4 18051128395608960123 2748010 2 18339082562339928398 29004967 10 17902796597504485778 5084963 1 18202283614824339010 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180 2.8 1.84 0.57 0.7 0.08 0 0.25 0 -0.68 0 0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 400.396 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.2 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 14 1 -0.57 10 0.44 11 0.27 12 0.4 13 0.15 14 0.06 2 0.03 3 -0.53 4 -0.57 5 -0.66 6 -0.24 7 0.31 8 0.87 9 0.04 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 7 1 1 acceptor 1 2 donor 1 3 donor 1 5 donor 3 2 4 9 cation 5 2 4 6 7 9 rings 6 3 5 6 7 8 10 rings 10 0 0 0 0 0 0 0 1 8