7296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 6 6 6 2 3 6 7 4 8 9 5 10 11 5 12 13 14 15 16 17 18 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 -0.7769 0.0229 0.0233 1.4776 1.4763 -2.2231 -0.7505 -0.1842 -0.2032 -0.2072 -0.1773 2.1088 1.8725 1.8559 2.1184 -2.7471 -2.2953 -2.7473 0.0008 -1.1888 1.1873 -0.7645 0.7652 0 0.0034 -1.3627 -2.113 2.1158 1.3512 -1.1668 -1.1403 1.1305 1.1781 0.8871 -0.0023 -0.8854 0.3658 -0.1561 -0.1619 0.0209 0.0292 -0.0979 1.4635 -1.2193 0.3847 0.3697 -1.2279 -0.7779 0.9718 0.9904 -0.7553 0.2724 -1.1907 0.2761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C8000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.6214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9367047961455956603 16714656 1 18410865360381187654 20096714 4 18338801241960967256 21040471 1 18267022936787789552 29004967 10 18333737905131699161 5943 1 13481922777767400956 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 2.27 1.28 0.65 0.84 0 0.01 0 -0.03 -0.3 -0.07 0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 234.093 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 75.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 5 1 2 3 4 5 rings 6 0 0 0 0 0 0 0 1 1