1088 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 13 6 4 5 9 6 7 8 10 11 12 1 1 2 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 2.0721 1.1963 -1.3379 -0.3049 -2.6663 1.0407 -0.3728 -0.3813 -1.2363 -2.8286 -3.422 -2.8261 2.9415 -0.8444 1.2521 0.3931 -0.6337 -0.2045 0.0376 -1.2688 -1.2435 0.965 -0.8327 0.587 -0.8045 -0.3904 -0.0108 -0.0009 -0.0078 0.0088 -0.0012 0.0119 -0.8809 0.9152 -0.8462 -0.8832 -0.0079 0.9005 -0.027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000044000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.0725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9222933877392450082 20096714 4 18339361971416335497 21040471 1 18266458895886229824 29004967 10 18411139095663508458 5460574 1 9295287244184502947 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.76 3.2 0.99 0.57 1.54 0.13 0 -0.3 0.01 -0.41 0 0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 189.655 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 70 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 8 5 3 2 6 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.65 13 0.5 2 -0.57 3 -0.9 4 0.33 5 0.27 6 0.66 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 6 anion 6 0 0 0 0 0 0 0 1 1