9528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 9 9 8 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 9 10 12 13 11 14 15 1 1 1 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 2.3817 3.5269 2.3997 -2.3814 -3.5275 -2.3994 0.0008 1.1747 -1.1753 2.3825 -2.3827 1.1898 1.19 -1.19 -1.1902 0.822 -0.7019 0.798 0.8217 -0.7013 0.7982 -0.0888 -0.887 -0.8877 0.0135 0.0134 -1.5155 -1.533 -1.5161 -1.5331 -1.0799 -0.0194 1.101 1.08 0.0192 -1.1008 -0.0001 -0.0069 0.0067 0.0027 -0.0027 -0.9041 0.8779 0.904 -0.8785 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000253800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.0156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 9367347028682268523 12897270 3 17775565338333635699 12932764 1 18410849966865243558 14325111 11 18410856563940226498 14390081 3 18131912663091481219 21028194 46 18411135839909570839 3248919 1 18410858762958239782 369184 2 15719106972595084183 5084963 1 18334857220711316946 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 176.86 5.77 0.99 0.89 0 0.04 0 -0.17 0 0 0 0 -0.29 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 343.9 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 108.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 11 1 -0.34 10 1.02 11 1.02 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.56 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 1 1 7 acceptor 11 0 0 0 0 0 0 0 1 1