867 1 2 3 4 5 6 7 8 9 10 11 8 8 8 8 6 6 6 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 10 7 11 6 7 6 7 8 9 1 1 1 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 2.3669 -2.3647 1.3137 -1.3258 0.0055 1.2701 -1.2657 0.0066 0.0052 3.1981 -3.1954 0.8008 0.8055 -1.2182 -1.2144 0.8153 0.0037 0.0073 1.44 1.4393 0.2799 0.2836 0.0072 0.0057 0.002 0.0023 -0.0063 -0.0067 -0.0043 0.8932 -0.9061 0.0182 0.0143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000036300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.9917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 36.184 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18201434804769897896 20096714 4 18410576167010668281 21040471 1 18410575071799328013 23552423 10 18261115157854087214 24536 1 18338503196974015879 29004967 10 17822301175146633336 5460574 1 9223232944555328577 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 120.58 2.9 1.19 0.56 0 0.25 0 -0.5 0.01 0 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 228.241 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 74 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 9 1 -0.65 10 0.5 11 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.12 6 0.66 7 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 anion 3 1 3 6 anion 3 2 4 7 anion 7 0 0 0 0 0 0 0 1 1