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9896288 288 17676212356000327835 9996256 80 13695865939869200056 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 573.09 21.37 2.58 1.79 41.91 0.03 0.13 7.84 4.5 -4.46 -0.77 -2.06 0.09 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1203.795 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.6 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 3 91 145 114 206 135 107 187 126 18 186 188 16 164 196 80 209 193 194 41 46 177 133 110 79 48 185 210 67 120 31 169 51 118 197 184 38 36 144 72 93 200 134 117 153 12 101 45 108 90 203 81 168 92 85 104 172 109 78 140 116 88 181 17 73 136 207 19 124 163 205 199 190 192 87 198 69 5 15 128 68 26 202 125 28 71 44 204 162 103 9 195 131 58 30 13 167 183 7 155 132 121 113 1 170 59 139 154 89 102 171 74 152 54 94 182 165 122 166 208 176 111 86 96 11 127 57 146 35 40 143 52 66 32 20 160 49 175 161 60 95 33 137 77 39 179 99 56 37 22 14 29 178 119 98 75 173 191 211 65 142 159 100 76 64 115 55 149 47 43 70 112 6 158 150 151 82 156 189 174 148 84 123 27 129 147 8 4 105 25 141 42 201 138 2 34 63 97 23 24 180 130 61 21 83 157 53 50 10 106 62 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 11 0.36 12 0.36 15 0.57 2 -0.57 20 -0.01 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 4 -0.65 48 0.37 5 -0.85 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.06 8 0.3 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 20 21 22 23 24 26 rings 6 21 23 25 27 28 29 rings 6 5 7 9 10 11 12 rings 7 8 13 14 16 17 18 19 rings 29 0 0 0 0 0 0 0 1 2