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15 45 9 26 10 19 36 24 58 17 16 51 21 27 3 2 54 49 61 8 31 60 34 4 32 18 12 6 64 42 44 30 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 11 0.3 12 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.41 21 0.57 22 -0.15 23 -0.15 24 0.33 25 -0.14 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.27 31 0.27 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.66 47 0.27 5 -0.81 52 0.15 53 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 0.03 66 0.15 67 0.15 68 0.15 7 -0.81 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 cation 5 6 12 14 17 18 rings 6 17 18 22 23 26 27 rings 6 25 28 29 32 33 34 rings 6 4 8 11 12 13 14 rings 6 5 8 9 10 15 16 rings 35 1 1 0 0 0 0 0 1 1