439684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 7 7 5 8 16 8 5 7 9 10 6 8 11 12 13 14 15 2 1 1 2 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 1.1738 -2.8978 -1.4408 1.6652 0.7779 -0.616 2.9968 -1.659 1.823 1.1531 -0.6009 -0.886 3.5347 3.6279 2.8638 -3.5811 -1.1615 -0.0459 0.963 0.5599 -0.4846 -0.6594 0.6509 0.1775 0.2858 1.5263 -0.4086 -1.7163 -0.3025 1.4125 0.923 0.496 0.8728 -0.4564 0.965 -0.7188 -0.0766 -0.6376 -0.0015 0.0532 -1.7667 -0.6763 -1.7031 -0.5375 -0.0381 -0.4703 1.0511 -0.0072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B58400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.9794 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 17346601893216165876 14390081 3 18201721764472411024 16714656 1 17346600802468390085 20096714 4 18410863169789637060 20653085 51 17773061776448974304 21040471 1 17489023739070006895 23552423 10 17843973541710383871 23552449 11 17314496050584883706 24536 1 17987234426415138695 29004967 10 16877948208929657940 5084963 1 18334580174078042708 5460574 1 12251898209098729348 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.03 3.92 1 0.9 0.21 0.06 -0.05 -0.98 0.25 0.14 -0.17 0 0.01 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 273.889 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 4 17 11 18 2 10 3 8 6 15 14 9 12 7 13 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.57 16 0.5 2 -0.65 3 -0.57 4 0.06 5 0.45 6 0.12 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 anion 1 7 hydrophobe 3 2 3 8 anion 8 0 0 0 0 0 0 0 1 5