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47 96 24 43 108 103 16 123 74 62 52 28 129 5 92 71 45 81 113 54 105 77 70 1 56 35 33 95 65 78 145 132 2 66 94 118 63 101 97 38 135 7 80 15 67 72 121 128 36 122 119 3 140 112 69 134 142 141 117 75 34 115 64 25 59 39 51 49 124 26 82 68 144 127 20 102 89 116 126 73 110 22 83 21 40 41 120 18 88 107 109 98 23 58 50 19 137 44 93 37 100 60 31 143 8 133 90 99 131 30 85 32 84 11 46 61 91 55 14 86 6 12 29 139 114 106 79 10 138 57 104 53 17 76 9 87 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.36 10 -0.62 11 0.27 12 0.27 13 0.37 14 0.37 15 0.27 16 0.37 17 0.37 18 0.37 19 0.37 2 -0.36 20 0.14 21 0.41 22 0.1 23 0.48 25 0.1 26 0.31 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 0.28 43 0.28 44 0.28 5 -0.81 6 -0.84 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.84 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 8 cation 3 7 9 21 cation 3 9 10 23 cation 6 22 27 28 34 36 39 rings 6 24 26 29 32 33 35 rings 6 25 30 31 37 38 40 rings 6 5 6 11 12 13 14 rings 6 7 8 16 17 18 19 rings 6 9 10 21 23 24 26 rings 44 0 0 0 0 0 0 0 1 4