10757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 10 10 6 4 5 6 7 11 8 12 10 9 13 9 14 15 16 17 1 2 2 1 1 1 1 2 1 1 2 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 3.9276 1.7684 -0.1519 -0.6784 -1.0072 1.2887 -2.0603 -2.3892 -2.9156 2.218 -0.0519 -0.6227 -2.471 -3.0555 -3.9916 2.0414 2.0607 0.4263 -1.4657 -0.1153 1.1763 -1.2171 -0.3136 1.3663 -1.0272 0.2645 0.9054 2.0626 -2.2336 2.3718 -1.8849 0.4123 1.5124 1.4895 -0.0174 0.0064 0.0024 0.003 -0.0016 0.0062 -0.0003 -0.0051 -0.0044 0.0109 0.0072 -0.0022 0.0005 -0.0082 -0.007 -0.8806 0.9211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A0500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.9824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339071709094760585 11062470 55 15936403455270753764 12897270 3 18411981390215904548 12932764 1 17489296499505319874 13024252 1 16081085991742141873 13380535 76 18410291406611199754 14325111 11 18410575098033426880 14390081 3 18341892995759990840 15775835 57 18410016498396670809 16945 1 18410855503294190537 19973954 147 18339645538015823489 20201158 50 18412824694085680194 20645464 45 18202569479257593655 20871998 184 18201162164831117623 21040471 1 18338797789092104353 23235685 24 18410287012706460788 23402539 116 18341321284337043143 23402655 69 18269258094489784005 23552423 10 18261674779123477531 2748010 2 18337956666891537989 369184 2 18334010571278185099 5084963 1 18128248991700627283 6333449 129 18413386557523177949 7364860 26 18269836411403718638 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 201.8 5.26 1.48 0.61 3.79 0.06 0 -0.64 0.03 -0.39 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 407.019 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 12 5 8 13 3 10 2 6 7 9 4 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.29 10 0.35 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 0.42 7 -0.15 8 -0.15 9 -0.15 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 2 1 2 acceptor 6 3 4 5 7 8 9 rings 10 0 0 0 0 0 0 0 1 2