31347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 2 3 4 5 6 8 9 7 10 11 7 12 13 14 15 2 2 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 0.8614 1.5594 1.5599 -0.3287 -0.3288 -1.6616 -1.6616 -0.0332 -0.3525 -0.0332 -0.3526 -1.7361 -2.5052 -1.736 -2.5052 0 0.4572 -0.457 -1.242 1.2418 -0.7597 0.7596 -2.2144 -1.2755 2.2144 1.275 -1.0208 -1.2233 1.0208 1.2233 0 -1.1836 1.1834 -0.4832 0.4834 0.0779 -0.0779 -0.0844 -1.5763 0.0848 1.5765 1.1405 -0.4418 -1.1404 0.4419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A7300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.6113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.239 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 8066593935179089928 16714656 1 18199207211386202455 18185500 45 18260541259891625018 20096714 4 18187097143010057220 21040471 1 18198907994126575057 24536 1 18337677386611466975 29004967 10 15051465868320360446 5943 1 11687733085012431748 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 136.17 2.12 1.3 0.97 0.06 0 0 0 0 0.37 0 -0.5 0 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 252.829 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.7 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 5 1 1.09 2 -0.65 3 -0.65 4 0.11 5 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 2 acceptor 1 3 acceptor 5 1 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1