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69 45 71 77 7 50 57 85 5 70 48 51 20 47 36 35 33 10 59 86 56 9 90 21 72 19 11 6 13 40 61 31 76 87 30 37 39 14 43 4 80 55 25 66 29 53 26 16 64 22 42 74 28 41 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.36 10 0.4 11 0.3 12 0.26 13 0.71 14 -0.24 15 -0.15 16 0.28 17 0.28 2 -0.57 21 -0.15 22 0.27 23 0.27 24 0.27 25 -0.15 26 -0.15 27 0.08 28 -0.15 3 -0.68 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 4 -0.66 5 0.05 52 0.15 54 0.15 55 0.15 56 0.15 6 -0.81 63 0.4 7 -0.19 8 -0.2 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 3 24 29 30 hydrophobe 5 5 14 15 20 21 rings 6 15 20 25 26 27 28 rings 6 4 5 11 12 13 14 rings 6 6 16 18 19 22 23 rings 30 1 0 1 0 0 0 0 1 1