5460179 1 2 3 4 5 6 7 8 9 10 11 8 8 8 6 6 6 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 5 4 11 6 6 5 6 7 8 9 10 1 1 1 2 1 1 1 1 1 1 4 1 6 5 7 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -1.1757 1.2733 1.3726 -0.6981 -1.5661 0.7941 -0.8026 -1.4666 -2.6234 -1.2934 -0.6722 1.2738 -1.2256 1.0547 0.0347 -1.0753 -0.0623 0.0644 -1.1329 -0.8858 -2.0484 1.986 0.1293 0.051 0.0877 -0.3912 0.1713 -0.0481 -1.4815 1.2611 -0.0424 -0.2484 -0.3011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005350D300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.2482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.441 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9799149438650495239 16714656 1 17905898332955100756 20096714 4 18267867189903515861 21015797 1 9222962477384469436 21040471 1 18050286968476362133 24536 1 18338219505794154517 29004967 10 18118126011561322259 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 105.87 1.94 1.36 0.6 0.14 0.06 0.03 -0.2 -0.12 0.03 -0.09 0.06 -0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 193.792 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 67.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 6 1 -0.68 11 0.4 2 -0.9 3 -0.9 4 0.17 6 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 6 anion 6 1 1 0 0 0 0 0 1 1