7844 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 2 3 5 6 7 8 9 4 10 11 12 1 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.6535 1.6682 -0.6714 -1.6504 0.5393 1.0214 2.6313 1.3411 1.8267 -0.8252 -2.5832 -1.5384 0.5821 -0.4971 0.3152 -0.4002 0.6385 1.5611 -0.2725 -1.48 -0.5611 0.7131 -0.5681 -0.8286 -0.2692 0.0749 0.3797 -0.1854 -1.3584 0.0578 -0.3946 -0.2809 1.1567 1.3793 0.3414 -1.1753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001EA400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.0168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9079114457770366658 20096714 4 8862941679993884614 21015797 1 9151174220751084785 5460574 1 9295292741700326882 5943 1 15448554844673570904 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 82.32 2.21 0.83 0.68 0.03 0.01 0.01 -0.52 -0.06 0.08 -0.02 -0.02 0.02 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 135.413 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 57.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 0.14 10 0.15 11 0.15 12 0.15 3 -0.29 4 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 hydrophobe 1 4 hydrophobe 4 0 0 0 0 0 0 0 1 1