938 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 7 7 8 9 14 9 6 8 5 6 9 7 10 11 8 12 13 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.2827 -2.4704 1.757 -0.3036 0.4175 0.4071 1.8075 2.4237 -1.756 -0.0859 -0.0752 2.3902 3.5056 -3.2636 -1.2029 1.0624 -1.2165 0.0481 1.2369 -1.1414 1.2006 -0.0404 0.0531 2.1999 -2.1137 2.1147 -0.1232 -1.187 -0.0007 0.0002 0.0002 0.0002 -0.0001 0.0003 -0.0003 -0.0001 0.0003 -0.0002 0.0006 -0.0006 -0.0002 -0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003AA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.4914 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 18337951315399249343 14325111 11 18410574028344003040 16945 1 18338797793197239044 18185500 45 18340205193797790170 19973954 147 18409732880400103877 21040471 1 18266458887602341280 23402655 69 18268696248190028941 23552423 10 18333453144457638054 2748010 2 18411138047559437556 29004967 10 18408606950444074272 5084963 1 18271529817727963320 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 3.39 1.47 0.59 0.88 0.03 0 -0.06 0 -0.1 0 -0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 353.171 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 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 0.16 7 -0.15 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 1.8.1 OEShape openeye.com 2012.05.21 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