8114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 20 21 1 1 1 1 1 1 1 1 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 15 16 17 18 19 20 21 -0.0002 -1.175 1.1751 -2.3911 2.3911 -3.689 3.6891 -1.1868 -1.1826 1.1867 1.1826 -2.3529 -2.3589 2.3529 2.3588 -3.7585 -4.5458 -3.7646 3.7586 4.5459 3.7647 -0.388 0.4112 0.4114 -0.5023 -0.5023 0.2851 0.285 1.0489 1.0499 1.0491 1.05 -1.1689 -1.1546 -1.1688 -1.1546 0.9141 -0.3959 0.9299 0.9139 -0.396 0.9298 0 0.0032 -0.0032 0.0064 -0.0064 -0.0052 0.0052 -0.8886 0.8942 0.8886 -0.8944 -0.8635 0.8873 0.8635 -0.8873 -0.8983 -0.002 0.8762 0.8984 0.0021 -0.8762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FB200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.0318 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 11062470 55 18410575088968641185 12932764 1 18338784671950700550 14325111 11 18410856559645194242 20719005 15 18410575093590695083 5460574 1 9223231845027733634 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 6.77 0.77 0.6 0 0.01 0 -0.37 0 0 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.651 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 8 7 10 5 3 13 4 12 2 14 9 11 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.56 2 0.28 3 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 6 hydrophobe 1 7 hydrophobe 7 0 0 0 0 0 0 0 1 1