100581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 8 8 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 6 6 6 7 7 8 8 8 7 3 4 5 7 6 8 9 10 11 12 13 14 15 1 1 2 2 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 3.1778 0.476 -0.9495 0.6715 0.5963 -2.1526 1.5093 -3.3288 -2.1595 -2.2125 1.2419 1.3923 -4.2747 -3.3236 -3.2712 0.5605 -0.3556 0.4423 -0.8951 -1.1756 -0.3012 1.0755 0.6493 -0.8347 -1.0318 1.8139 1.4789 0.1079 1.1994 1.394 -0.0637 0.0063 0.0524 -1.3245 1.1952 -0.0665 0.1967 0.0042 -1.0227 0.7469 -0.5618 1.2043 -0.0845 0.951 -0.7965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000188E500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.165 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 14056713552365352933 12897270 3 17704075105222889481 14325111 11 18336546117985149656 14390081 3 18411417310992286337 170605 34 18411702092861517929 20653085 51 18129388274810239552 21040471 1 17676779750517061955 21293036 1 14620792716960363821 23235685 24 17917706903153710725 23552449 11 17532919524584818315 5084963 1 18337389456241206384 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.75 4.71 1.11 0.91 1.45 0.04 -0.03 -1.7 -0.14 -0.2 0.06 -0.2 0.32 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 257.446 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 13 9 7 4 2 10 11 3 5 6 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 7 1 -0.29 2 1.38 3 -0.46 4 -0.65 5 -0.65 6 0.28 7 0.4 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 2012.02.08 2 1 4 acceptor 1 5 acceptor 8 0 0 0 0 0 0 0 1 1