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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 4.2446 6.0693 4.5751 -5.6452 -1.8558 0.0343 -2.2695 -3.0575 -5.4543 -0.0059 -3.4899 -3.0675 -4.2535 -4.8122 -3.7417 -2.4254 -3.8396 -0.9024 -5.0736 0.0426 -2.1227 0.4472 0.5124 -1.4159 1.3215 1.387 1.7917 2.7273 4.1905 0.6168 2.0822 2.6935 2.847 4.0694 4.2229 4.8341 4.7232 -2.4799 -4.8263 -4.9404 -4.724 -5.0764 -5.6597 -2.825 -4.1815 -4.4485 -1.5154 -2.8135 -2.1453 -2.6873 -3.2504 -0.5253 -0.8272 -3.2506 0.0881 0.2044 -4.9714 -6.2535 -1.783 -1.5884 1.631 1.7471 2.5124 2.5602 0.5226 4.4499 4.8444 4.401 2.1051 2.4157 4.8196 5.9072 1.1941 0.0169 -0.134 -2.0975 -1.8342 -2.2329 1.6342 -1.7296 -0.162 -3.215 1.5674 0.7984 0.2096 0.9926 3.0606 1.4825 -0.5594 1.7412 -1.0326 2.1634 -2.2753 1.2421 3.4758 -3.4664 1.6335 3.8672 2.946 3.364 3.1619 -2.6087 -2.3947 -1.3555 -3.2329 -1.1542 -3.0315 -1.9924 -0.0425 -0.0773 -0.485 1.0174 -0.081 1.4719 1.1624 3.6113 3.5638 3.186 2.0412 1.8906 0.4406 2.5387 0.0804 0.7926 2.4795 -2.2051 0.217 4.2054 0.7132 -0.3661 -3.6959 -4.3367 0.9053 4.8923 2.8023 4.4185 -3.4296 3.7469 3.4783 2.1091 -0.6927 -4.0714 -3.688 -1.8536 1.3135 1.4235 2.9959 -1.2952 -2.4436 1.4316 0.4053 -0.4562 -2.517 -0.6702 2.6198 1.312 0.5064 3.1746 2.306 3.7312 -0.761 0.8834 -1.5175 -0.2101 -1.3287 -1.1764 -0.2578 -0.7177 -2.1903 -1.2716 -2.2378 -3.3211 -2.935 0.4177 0.3011 1.0024 -0.5106 0.8924 -0.6209 0.0808 1.6412 1.6215 1.1327 0.2205 3.3752 4.1254 2.5023 2.0737 3.1764 1.4779 3.5143 4.6725 3.9222 0.2095 -1.4282 1.2877 1.6844 0.4205 -1.1492 0.4865 -2.6929 -3.1078 0.2871 -1.3582 -2.9354 -1.2969 -4.2387 -3.5741 -1.509 -2.0462 -3.7537 -2.7182 1.6328 -1.0492 -1.2474 -0.0178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C039600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.7266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 17271128190488920775 11513181 2 17489586714635503431 12156800 1 17274560744808338077 13111901 51 18337106894648774244 133893 2 17605554564238308860 140371 6 18339080492219303082 14068700 675 17986928899853613937 14840074 17 18265343823586704832 15775530 1 16248017884298485737 21796203 349 17897193289446092096 244849 19 16226333723796966125 25019877 29 17561070428292375894 3493558 16 18059285569586495850 469060 322 18115578241087666074 474144 1 18263646328110216252 613672 6 17749953250294442200 6287921 2 18127141774928168842 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 702.09 11.5 5.41 3.57 0.95 1.37 -1.08 -2.11 -2.8 -3.94 3.31 1.77 2.42 -5.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1454.524 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 56 130 47 63 202 165 128 115 147 74 72 235 184 121 33 140 13 212 5 71 151 142 193 44 150 112 105 3 192 77 227 91 215 61 52 166 122 242 81 10 188 209 107 108 16 152 6 127 156 65 154 96 136 23 171 104 238 93 133 95 241 57 214 80 2 106 82 167 131 222 76 144 88 62 7 210 31 84 53 221 146 89 103 229 14 230 36 143 59 27 216 69 208 73 233 17 155 116 29 12 239 113 64 138 55 174 83 35 30 11 38 86 181 98 211 141 220 219 66 94 102 26 97 204 4 15 145 234 110 87 201 175 85 18 139 90 153 185 58 178 42 124 8 194 25 123 135 236 205 114 126 187 37 199 118 125 100 243 231 39 197 240 99 101 162 217 92 40 134 226 191 129 50 109 148 9 176 45 207 68 78 117 70 54 225 200 186 111 28 206 223 67 190 20 79 149 224 180 43 196 179 19 213 137 119 228 183 51 232 203 168 198 41 177 49 195 132 60 172 163 22 32 75 46 189 34 169 218 48 120 24 173 182 164 21 237 170 157 161 160 158 159 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.34 10 -0.73 12 0.27 17 0.36 18 0.41 19 0.57 2 -0.34 20 -0.14 21 0.57 22 -0.15 23 -0.15 24 0.36 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 -0.34 30 0.54 31 0.09 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 1.16 4 -0.57 5 -0.57 50 0.36 54 0.37 55 0.15 56 0.15 57 0.37 58 0.37 6 -0.57 61 0.15 62 0.15 65 0.37 69 0.15 7 -0.9 70 0.15 71 0.15 72 0.15 8 -0.73 9 -0.8 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 donor 4 11 14 15 16 hydrophobe 6 20 22 23 25 26 27 rings 6 31 32 33 34 35 36 rings 37 2 0 2 0 0 0 0 1 12