5922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 14 9 7 8 5 6 9 7 10 8 11 12 13 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.3048 -2.4561 2.489 -0.3058 0.4156 0.3686 1.7989 1.754 -1.7594 -0.071 -0.1347 2.4078 2.3276 -3.2854 -1.1851 1.0829 -0.0208 0.0339 1.2226 -1.1821 1.1417 -1.1553 0.0623 2.1921 -2.1427 2.0398 -2.0764 -1.1546 -0.0008 0.0005 -0.0001 0 -0.0003 0.0003 -0.0002 0.0003 0.0003 -0.0005 0.0007 -0.0004 0.0006 -0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000172200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.5099 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18338231677984724591 14325111 11 18410856598521517444 16945 1 18266458711276541092 18185500 45 18339923714505032698 19973954 147 18410014351081827749 21040471 1 18266459982824250528 23402655 69 18268696239600094349 23552423 10 18333454239679605766 2748010 2 18411138047543600300 29004967 10 18408888416809731834 5084963 1 18271248334156010849 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 3.34 1.49 0.59 0.89 0.03 0 -0.05 0 -0.12 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 353.448 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 10 0.15 11 0.15 12 0.15 13 0.15 14 0.5 2 -0.57 3 -0.62 4 0.09 5 -0.15 6 -0.15 7 0.16 8 0.16 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 9 anion 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1