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7 1.8.3 OEShape openeye.com 2012.11.26 333.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 41 29 15 21 39 28 43 36 24 44 19 12 23 20 40 14 18 5 10 45 11 4 22 33 27 25 26 16 42 38 30 34 35 13 8 9 7 31 32 17 37 6 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.24 10 0.37 11 0.37 12 0.37 13 0.37 14 0.1 15 0.64 16 0.19 17 -0.15 18 0.12 19 -0.15 2 -0.19 20 -0.15 21 0.77 22 -0.15 23 -0.18 24 0.03 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.34 31 0.57 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 51 0.37 52 0.37 6 -0.84 7 -0.79 8 -0.66 9 -0.8 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 5 1 8 15 18 21 rings 6 14 16 17 19 20 22 rings 6 24 25 26 27 28 29 rings 6 6 7 10 11 12 13 rings 31 0 0 0 1 1 0 0 1 2