5960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 13 14 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 7 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.8765 -2.5468 2.0079 -1.8021 1.7445 0.7272 -0.5957 1.2748 -1.6864 0.6051 -0.4391 -0.9553 2.5932 1.4247 1.2403 -3.2665 -1.7477 0.2085 -0.5891 -0.7792 1.6788 0.6375 1.1159 -0.598 0.0732 0.4158 1.353 2.0203 1.3992 2.5341 -2.5417 -0.4573 0.4612 -1.011 -1.1272 0.8987 0.4055 0.5499 -0.0613 -0.147 0.0312 1.6166 -1.1219 0.4426 0.8965 0.8586 0.0146 -0.9797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000174800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.3698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.715 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18041011613012225318 137420 1 9505317914091190224 18185500 45 17905329524481664858 21040471 1 18122060072681638224 21922407 69 16415192416546670307 23552333 60 17631716262299918581 23552423 10 18411980239307295405 23552449 11 18200856405839835033 24536 1 18410851066598430641 29004967 10 18342463629378152392 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 156.76 2.93 1.48 0.93 1.09 0.06 0.12 -0.12 0.63 -0.72 -0.26 0.08 -0.12 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 95.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 12 4 3 2 9 5 11 7 6 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.65 13 0.36 14 0.36 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.99 6 0.33 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 8 anion 3 2 4 9 anion 9 1 1 0 0 0 0 0 1 1