64956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 16 7 5 14 15 5 6 7 8 9 10 11 12 13 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -2.0865 -1.4306 2.6486 0.2464 1.2877 0.4864 -1.152 0.2949 1.0875 1.2144 -0.3108 1.435 0.4991 2.7449 3.3003 -2.9872 -0.4572 1.111 0.2661 -0.3616 0.7598 -1.5119 0.1938 -0.7434 1.5504 1.2204 -2.2596 -2.0196 -1.1551 -0.1385 1.0484 -0.0995 0.7731 -0.7292 0.2866 0.2537 0.1061 -0.7225 0.0321 1.2821 0.8389 -0.8861 -0.6452 -0.5218 -1.7584 1.2171 0.2454 0.6214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FDBC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.3972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18338519767137204964 20096714 4 18341044194374170344 21040471 1 18272368706761709734 24536 1 18127405653344486689 29004967 10 18271254836789264050 5084963 1 18336265729645597624 5460574 1 10735886070858041104 5943 1 7940094138913946527 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 127.34 2.7 1.24 0.81 0.69 0.42 0.03 -0.57 -0.44 0.12 0.3 -0.23 0.02 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 232.014 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 81.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 4 12 6 11 7 5 9 10 2 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 14 0.36 15 0.36 16 0.5 2 -0.57 3 -0.99 4 0.06 5 0.27 7 0.66 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 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 6 hydrophobe 3 1 2 7 anion 7 1 0 1 0 0 0 0 1 1