68295 1 2 3 4 5 6 7 8 9 10 11 12 53 53 8 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 5 6 4 12 5 6 7 8 9 10 11 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 -3.0418 3.0405 0.0087 -0.0021 -1.2605 1.2552 -0.0016 -1.2685 -1.2892 1.2849 1.2622 -0.0016 -0.2337 -0.2286 -1.2215 0.0536 0.8154 0.8148 -0.117 1.819 0.922 0.9194 1.8194 -1.0728 -0.3687 -0.3703 0.4518 -0.1932 0.2395 0.2407 -1.2757 -0.1992 1.3301 1.3316 -0.1956 1.4128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010AC700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.2382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 8574712399111444541 14325111 11 18410011039519559316 14390081 3 13045943512140464911 16714656 1 18113903757961319212 20651381 32 17749106660589951278 21293036 1 18114184154832601980 29004967 10 11527950079521162117 5460574 1 8286199444282051964 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 141.48 5.42 1.08 0.8 0.01 0.04 -0.07 0.82 -1.01 0 0.09 0 0.07 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 211.263 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 108.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 7 4 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.19 12 0.4 2 -0.19 3 -0.68 4 0.28 5 0.19 6 0.19 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 4 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 3 donor 6 0 0 0 0 0 0 0 1 1