6386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 15 3 4 5 6 7 8 9 10 11 12 13 14 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 0.0001 -0.0001 -1.274 0.0316 1.2423 -2.1666 -1.3246 -1.3276 0.9155 -0.839 0.0439 1.2468 1.2975 2.1543 -0.7978 0.0886 -0.0042 -0.7243 1.4186 -0.7788 -0.1866 -0.8252 -1.7245 1.9576 1.9921 1.4248 -1.7838 -0.8731 -0.2842 0.5741 1.4263 0.0012 -0.4388 -0.5526 -0.4361 -0.0991 -1.5278 0.0059 -0.1927 -0.2141 -1.6474 0.0007 -1.5255 -0.0826 1.6975 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000018F200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.0669 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 9405031127561521575 21015797 1 16608521968230149127 5943 1 11462338020108140573 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.03 1.27 1.27 1.04 0.04 0.46 -0.4 -0.49 0.28 -0.04 0.3 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 167.995 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 66.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 3 1 -0.68 15 0.4 2 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 acceptor 1 1 donor 4 2 3 4 5 hydrophobe 5 0 0 0 0 0 0 0 1 1