136135 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 5 6 3 4 7 8 5 9 6 10 11 12 1 1 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -1.4048 1.4867 0.6466 0.6504 -0.6912 -0.6877 2.1319 2.1318 1.1427 1.1493 -1.3468 -1.3407 0.0021 -0.0022 -1.2471 1.2452 -1.1785 1.1805 -0.0031 -0.0031 -2.212 2.2086 -2.0366 2.0406 0.0001 0 0 0 -0.0001 0 0.8854 -0.8854 0.0001 0 -0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000213C700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.6947 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 18410867559436091702 20096714 4 16104734639602915442 21015797 1 9294126155594656518 21040471 1 18194402190938356064 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 1.63 1.54 0.6 0 0.08 0 -0.03 0 0 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 232.602 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 69.2 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 10 1 -0.15 10 0.15 11 0.15 12 0.15 2 0.28 3 -0.29 4 -0.29 5 -0.07 6 -0.07 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 1 2 3 4 5 6 rings 6 0 0 0 0 0 0 0 1 1