12444277 1 2 3 4 5 6 7 8 9 10 11 12 16 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 7 5 7 6 7 4 5 8 6 9 10 11 12 1 1 1 2 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.5914 -1.5895 1.3097 0.1416 1.602 -1.1068 -0.9485 2.0289 0.3137 2.541 -1.8834 -1.4346 1.607 0.1282 -0.8809 -1.5108 0.4242 -1.0214 1.2536 -1.5542 -2.4874 0.7747 -1.6396 2.1257 -0.5232 0.3009 0.2959 -0.2693 0.2282 -0.2637 0.2312 0.7555 -0.7159 0.6443 -0.7075 0.6984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BDE27500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.2884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18266751185959922054 18185500 45 18122338244669982756 20096714 4 18410858806008055106 21040471 1 18341051822025084944 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.93 1.92 1.86 0.72 0.17 0.01 0.04 -0.06 0.29 0.02 -0.26 0.07 -0.01 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 273.779 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.24 10 0.15 11 0.15 12 0.06 2 -0.62 3 -0.15 4 -0.15 5 -0.05 6 0.02 7 0.53 8 0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 7 1 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1