7972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 5 6 3 4 7 5 8 9 6 10 11 12 13 14 15 16 17 18 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 1.7787 -1.0047 -0.3252 -0.3254 1.145 1.1446 -2.413 -0.7924 -0.399 -0.3986 -0.7929 1.6656 1.2636 1.2625 1.6652 -2.5431 -2.9243 -2.9243 0.0003 0 -1.2041 1.2039 -1.1756 1.1757 -0.0001 -2.104 -1.2573 1.2564 2.1039 -2.0414 -1.216 1.2154 2.0418 -0.0003 -0.879 0.8788 0.2866 -0.3088 0.1893 0.1898 -0.2186 -0.2192 0.081 -0.2268 1.2834 1.284 -0.2256 0.2033 -1.3083 -1.309 0.2019 1.1693 -0.3273 -0.327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F2400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.4645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410862061841029524 18185500 45 18341889684313721439 20096714 4 18338797934814998358 21040471 1 18194682789715306124 23552423 10 17757284686386100750 29004967 10 18335424547405153185 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 2.39 1.47 0.64 1.04 0 0 0 0.03 -0.37 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 251.863 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 83.4 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 7 1 -0.56 2 -0.81 3 0.27 4 0.27 5 0.28 6 0.28 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 cation 6 1 2 3 4 5 6 rings 7 0 0 0 0 0 0 0 1 1