2879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 7 16 3 4 8 5 9 6 10 7 11 7 12 13 14 15 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -2.7722 1.3786 0.681 0.6814 -0.7139 -0.7135 -1.4111 2.8697 1.2129 1.2136 -1.2457 -1.2511 3.265 3.2654 3.2451 -3.0869 -0.0003 -0.0002 -1.2081 1.2079 -1.2077 1.2081 0.0004 -0.0002 -2.1558 2.1556 -2.1554 2.1524 0.878 -0.8828 0.0042 -0.9206 0.0003 0.0003 0.0002 0.0001 -0.0002 -0.0001 -0.0004 -0.0002 -0.0015 -0.0017 -0.0007 -0.0006 0.5216 0.514 -1.0283 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B3F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.8312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410857663683748550 16945 1 18410573985214748166 18185500 45 18410570708117888510 21040471 1 18410856572556365958 23235685 24 18410852165909429216 23402655 69 18195226842810119093 23552423 10 18044093677538965702 2748010 2 18122343750781133038 29004967 10 18261118460583438393 5084963 1 18272089391921492488 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.77 3.13 1.36 0.6 0.37 0 0 0 0 -0.06 0 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 327.619 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.6 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 13 1 -0.53 10 0.15 11 0.15 12 0.15 16 0.45 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.08 8 0.14 9 0.15 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 2 1 1 donor 6 2 3 4 5 6 7 rings 8 0 0 0 0 0 0 0 1 2