138851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 8 8 8 6 7 6 7 8 5 7 11 6 9 10 12 13 14 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.2949 2.3093 0.0129 0.6833 -0.75 -1.1374 1.1363 0.0406 -1.0863 -1.086 1.3037 -0.2483 -0.6908 1.0399 0.2986 0.2053 0.659 -1.4662 -1.5611 -0.099 -0.1447 2.108 -2.0643 -2.0636 -2.2696 2.4548 2.4825 2.4771 0.0006 0.0006 -0.0002 -0.0001 -0.0004 0.0002 -0.0002 -0.0005 0.9074 -0.9088 0.0002 0.996 -0.7222 -0.2429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00021E6300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.0438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18411142432910924766 18185500 45 18410853278311266143 20096714 4 18338517563718787751 21040471 1 18410855455838586183 29004967 10 18334304140787862457 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.94 2.17 1.85 0.57 0.09 0.49 0 0 0 0 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 290.329 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.9 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 9 1 -0.57 11 0.37 2 -0.57 3 -0.42 4 -0.73 5 0.36 6 0.57 7 0.69 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 4 donor 5 3 4 5 6 7 rings 8 0 0 0 0 0 0 0 1 2