33344 1 2 3 4 5 6 7 8 9 10 11 12 17 16 8 7 6 6 6 6 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 4 8 5 5 6 7 9 10 11 8 12 1 1 1 2 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -3.1004 -0.485 1.65 0.9618 0.7887 2.2367 -0.6603 -1.3915 3.0539 2.3149 2.3139 -1.0282 0.0418 1.4995 -1.6313 0.6121 -0.7631 1.2926 -1.0845 0.0328 0.566 1.9162 1.9166 -2.0988 -0.0008 0.0009 0 -0.0002 0.0005 -0.0008 -0.0002 0.0006 -0.0015 0.8948 -0.8961 -0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000824000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.353 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 18185500 45 18341890848307822495 21040471 1 18266741470358802464 23235685 24 18336541736970951061 23552333 60 18343022164142103905 23552423 10 18262521385954790799 29004967 10 18260554445726131937 5084963 1 18129658578471349475 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 159.51 3.36 1.67 0.61 1.55 0.06 0 -0.45 0 -0.77 0 0.05 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 301.461 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.3 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 9 1 -0.14 12 0.15 2 -0.09 3 -0.57 4 -0.37 5 0.62 6 0.3 7 -0.14 8 0.24 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 2 1 3 acceptor 5 2 4 5 7 8 rings 8 0 0 0 0 0 0 0 1 1