778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 16 8 17 8 5 14 15 6 8 9 7 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 4 6 8 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.3715 -1.4911 -1.9048 -0.6146 -0.553 0.9109 1.6563 -1.3753 -1.0044 0.9421 1.4487 1.1483 1.6908 -1.5746 -0.0661 3.7948 -2.0323 -0.5548 -1.5744 -0.1686 1.8818 0.6208 0.172 0.0088 -0.3855 0.757 -0.7815 0.8988 -0.722 0.9569 2.2248 2.591 0.4986 -2.2157 0.3014 -0.5671 1.1624 0.0401 -0.7056 -0.8193 0.5086 0.0795 -1.6939 -1.3632 -1.4436 1.1452 1.0538 0.0505 -0.4452 -0.4124 -0.059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000030A00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.6146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 12685097020288215930 15310529 11 12540688215320704272 29004967 10 16878792741070617412 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 151.77 3.76 1.32 0.96 3.76 0.25 0.05 -1.17 0.73 -0.67 -0.1 -0.2 -0.05 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 269.786 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 100.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 8 16 12 17 11 15 10 5 7 2 9 1 3 13 14 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.41 14 0.36 15 0.36 16 0.18 17 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.33 7 0.23 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 8 anion 8 1 0 1 0 0 0 0 1 1