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51 44 50 21 27 37 47 26 57 24 42 35 68 15 18 55 60 23 45 56 54 62 38 39 28 11 16 31 59 61 48 49 6 17 8 65 4 19 29 33 58 30 3 43 46 22 20 9 34 2 52 7 5 63 13 67 10 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.68 10 0.18 13 -0.19 14 0.3 15 -0.18 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.02 41 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 53 0.1 55 0.27 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.4 7 0.03 8 -0.49 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 31 32 33 rings 5 7 15 21 23 24 rings 6 23 24 27 28 29 30 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings 36 1 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