5448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 3 5 8 8 12 6 13 14 6 7 9 10 8 11 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.1327 2.6052 1.4458 -2.894 -0.7062 -2.1495 0.2541 1.5773 -2.6064 -2.2503 0.1215 2.2245 -2.9437 -3.8579 -1.6605 0.9374 -1.0858 0.4566 -0.0415 0.2202 0.8905 0.2831 -0.6047 1.1085 1.9531 -1.7071 -0.4077 0.6954 -0.0177 0.1445 0.1732 0.6926 -0.2799 -0.5377 -0.2249 0.0499 -1.0969 -1.1733 -0.3578 0.3627 1.2315 0.4616 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000154800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.9943 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 10857977 72 17385730209582775369 14325111 11 18411417323676448829 14390081 3 17989200481907168417 20096714 4 18411412934103860294 20653085 51 16629978731493256937 21040471 1 18337950190059827942 23235685 24 18410571807655941996 29004967 10 17894914001192475841 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.65 3.35 1.38 0.7 0.88 0.62 0 -1.13 0.5 -0.33 0.01 0.25 -0.02 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 295.354 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.09 11 0.15 12 0.37 13 0.36 14 0.36 2 -0.57 3 -0.44 4 -0.99 5 -0.04 6 0.41 7 -0.14 8 0.62 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 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 1 3 5 7 8 rings 8 0 0 0 0 0 0 0 1 2