637568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 9 9 9 10 10 10 7 9 8 10 7 8 6 7 11 8 12 13 14 15 16 17 18 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 5 7 11 6 12 8 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.8136 -2.8139 2.0906 -2.0902 0.5477 -0.5478 1.8821 -1.8821 4.1767 -4.1768 0.4979 -0.4982 4.3884 4.3849 4.8177 -4.3878 -4.3849 -4.8182 0.736 -0.7359 -1.4584 1.4582 0.3837 -0.3844 -0.2554 0.2552 0.2992 -0.2982 1.4673 -1.468 -0.2859 -0.287 1.1849 0.2868 0.2882 -1.1835 0.001 0.0012 -0.0017 -0.0017 -0.0016 -0.0013 -0.0014 -0.001 0.0034 0.0031 -0.0017 -0.0011 -0.8967 0.9036 0.0052 -0.8973 0.9031 0.0048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BA8000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.9469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 15647049382498695751 12932764 1 17274808147587891206 14325111 11 18410856521006189409 14390081 3 18412824677127558536 15310529 11 18343579616511018791 170605 34 18335421275025266834 20201158 50 18335140907617407667 20279233 1 17821734935506791259 20645477 70 18339356353910888183 21293036 1 17561084726263889448 23402539 116 18187917413128570951 23402655 69 18412538782745532133 3248919 1 17845367748033893911 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 182.32 7.37 1.07 0.58 0 0 0 0 0.01 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 348.524 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 112.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.43 10 0.28 11 0.15 12 0.15 2 -0.43 3 -0.57 4 -0.57 5 -0.14 6 -0.14 7 0.71 8 0.71 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 1 4 acceptor 10 0 0 0 1 1 0 0 1 1