23017 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 8 7 6 6 6 6 6 1 1 1 2 3 4 5 5 5 6 7 8 9 9 6 7 10 8 6 8 11 7 9 10 10 12 1 1 1 2 1 1 1 2 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -2.6694 -2.5327 2.8353 2.204 -0.0917 -1.2244 -1.1486 1.1961 0.1546 1.2769 -0.2172 0.2007 1.5164 -1.7726 -1.3633 1.5566 1.3695 0.5945 -0.7429 0.8543 -1.373 -0.6395 2.3774 -2.4582 0.0005 0.0001 0.0005 0.0002 -0.0002 -0.0001 -0.0003 -0.0004 -0.0002 -0.0002 0 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000059E900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.2835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380535 21 18338530697681481573 14128692 85 18411143528249144918 14325111 11 18410855468728905729 16945 1 18194401095674047431 193761 8 18410855490208776613 19973954 147 18410291436454015503 21040471 1 18410856555387299621 21501502 16 18410013255701403127 23235685 24 18124870162213874289 23402655 69 17617921553723200333 23552423 10 18261112997480126142 241688 4 18407759226810305976 2748010 2 18410854382091370655 5084963 1 18272933842542579890 68250623 7 18410298029223760963 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.55 3.99 2.14 0.61 0.29 0.06 0 0.37 0 -0.53 0 -0.03 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 390.223 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.7 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 12 1 -0.14 10 0.15 11 0.37 12 0.15 2 -0.14 3 -0.14 4 -0.57 5 -0.54 6 0.25 7 0.14 8 0.62 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 4 acceptor 1 5 donor 6 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 2