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45 80 173 133 34 107 82 155 141 151 64 89 52 44 85 132 28 51 108 145 7 154 62 105 60 8 61 12 122 156 98 36 106 171 16 46 47 65 66 95 160 109 152 161 67 39 168 20 147 88 54 55 49 79 72 101 167 159 4 150 148 139 172 118 137 138 92 50 32 164 59 124 96 14 41 73 68 6 42 112 76 25 21 110 31 129 33 37 17 15 162 35 71 163 23 63 113 130 170 29 100 158 134 57 22 27 121 18 43 116 90 103 1 123 13 24 2 83 142 120 10 117 75 5 9 140 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 -0.41 11 0.18 12 0.3 13 -0.18 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.57 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 0.06 29 0.08 3 -0.57 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.36 47 0.27 5 -0.02 50 0.15 51 0.15 52 0.15 56 0.4 57 0.37 6 -0.66 7 -0.66 8 0.03 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 cation 1 8 donor 1 9 donor 5 5 10 30 31 32 rings 5 8 13 16 20 21 rings 6 20 21 24 26 27 29 rings 6 6 11 12 13 16 17 rings 6 7 11 14 15 18 19 rings 35 1 0 1 0 0 0 0 1 2