5460975 1 2 3 4 5 6 7 8 9 10 11 12 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 6 4 11 12 5 6 7 8 9 10 1 2 1 1 1 1 1 1 1 1 1 4 3 5 6 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.9122 1.6884 -1.1903 -0.6619 -1.5384 0.7901 -0.6714 -2.5566 -1.1267 -1.6007 -2.1598 -0.6789 0.1054 0.0367 -1.2807 -0.0311 1.1283 0.0414 -0.0843 1.03 2.0769 1.1961 -1.3991 -2.0699 -1.28 0.8658 -0.068 0.4757 0.0281 -0.0216 1.5706 0.4204 0.3894 -1.064 0.224 0.326 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005353EF00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.3252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8861850956022255059 20096714 4 17241917361086750581 21040471 1 18266466399436903497 24536 1 17418105307634375520 29004967 10 15913038820543440683 5943 1 15322430454256279927 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.76 1.94 1.05 0.94 0.05 0.2 0.16 -0.32 -0.2 -0.58 0.03 0.36 -0.06 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 194.189 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.9 11 0.36 12 0.36 2 -0.9 3 -0.99 4 0.16 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 2 acceptor 1 3 cation 1 3 donor 3 1 2 6 anion 6 1 0 1 0 0 0 0 1 1