31344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 4 18 5 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 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 16 17 18 19 2.1311 -2.1208 -0.0015 0.7802 -1.4545 0.0082 0.6573 0.3375 0.7785 -2.0217 -1.4754 1.024 -0.5893 -0.4048 0.074 1.667 0.7284 2.5989 -3.0244 0.8586 0.8788 -0.3419 0.916 -0.2593 -0.4478 -1.6044 1.8222 1.0293 -1.1502 -0.1859 -0.5843 -1.3022 0.4531 -2.4999 -1.7597 -1.5418 0.2165 0.8744 -0.0002 -0.0155 0.003 0.4421 0.5166 -1.5339 0.5879 0.0154 1.5322 0.2242 1.6098 -1.9213 -1.8718 -2.0006 0.344 0.193 1.6795 0.5596 0.3438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A7000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.1765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 16531387456576272586 20096714 4 18271805760776344689 21040471 1 18336828701058011640 29004967 10 17903625298591164555 5084963 1 18128543849616233681 5943 1 16023433906555917022 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 2.08 1.34 1.08 0.34 0.3 -0.49 -0.86 0.24 -0.34 0.25 0 0.22 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 237.94 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 5 3 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 18 0.4 19 0.4 2 -0.68 4 0.28 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 3 6 7 hydrophobe 7 0 0 0 0 0 0 0 1 1