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2.0235 0.7045 2.7737 1.7351 1.5923 -1.0125 -4.879 -1.0255 3.0818 1.3339 0.1907 0.1489 0.164 0.4052 -0.6332 -0.8644 0.4449 -0.2582 -0.3837 0.4739 0.9275 1.9157 0.2097 0.075 0.1171 0.0741 -0.3241 -0.074 0.1061 -0.7511 -0.1543 -0.0986 -0.1269 1.5962 -1.7981 0.5309 -0.2119 -0.4087 -0.1851 -0.4919 -0.6159 -0.8261 -1.0046 -0.9683 -1.8446 -0.3501 1.398 -1.2226 0.2249 1.4972 0.088 1.5068 1.6031 2.4137 2.7565 0.003 -0.186 0.061 -0.4708 -1.8108 -0.0634 1.8246 2.2523 1.8598 -0.2204 -2.4636 -2.0591 -2.0137 0.1611 1.5709 0.516 -1.0056 -0.3723 -0.512 -0.6529 -0.8748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F740000004F Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.6597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18339372894214852836 10675989 125 18410008819596577666 1100329 8 18267027347803949345 11014199 57 17906171007776092731 11273773 38 18409449202516835125 11513181 2 17914046504565302463 12788726 201 18334289864696398544 13140716 1 18337379518024922578 14251757 5 18336262431031735949 14363568 33 18192159406778126513 14394314 77 18411989057234382985 144659 178 18336834185837348268 14466204 15 18266733778325784714 14765038 42 18200610111415370193 14790565 3 18338240482715258036 14955137 171 18118983604782134083 15274700 232 17115795415056166462 15320467 1 18410855464718970029 1601671 61 18340204197671703002 16087824 20 18411142446070678969 16112460 7 17623576346060973465 19311894 1 18340487888777646407 19591789 44 18411697681856466304 19611394 137 17970361523425191315 20642791 105 18267289951485379906 20764821 26 18338219493294608759 21279426 13 18341900710080930710 21792964 463 17531824570703606748 23559900 14 17697323177043811104 3493558 16 17313966236351481220 350125 39 18410292472380092282 50150288 127 16843332177332308225 57307002 19 17839723105284538936 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621 11.27 6.45 1.08 0.95 3.16 0.15 1.09 -2.05 -2.58 -0.16 -0.94 0.2 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1300.553 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 79 229 265 131 276 118 250 81 227 150 18 123 89 260 153 244 249 10 181 162 206 236 32 264 126 164 191 262 259 238 155 84 92 40 166 243 195 263 135 248 115 74 157 149 251 128 158 212 19 136 104 246 274 210 240 142 21 209 272 65 37 108 129 16 254 170 234 105 97 34 180 224 48 175 269 197 14 192 45 66 279 178 121 189 54 39 80 232 137 257 221 258 29 58 102 245 223 6 252 277 64 214 116 159 56 165 256 205 77 203 237 130 268 141 5 201 100 185 139 179 124 3 98 247 122 273 91 69 17 202 68 183 53 90 184 261 61 120 113 253 59 62 270 110 24 96 275 132 35 278 13 177 176 160 41 87 36 255 23 63 73 222 82 186 119 198 235 33 174 228 111 154 133 75 143 83 134 204 152 20 76 216 57 11 267 173 211 78 85 231 172 30 70 125 22 43 94 9 51 217 72 27 200 95 55 220 271 233 103 144 26 194 60 161 182 230 1 193 12 114 101 140 49 88 218 163 46 171 145 239 4 93 15 167 188 146 147 38 242 117 266 138 2 50 213 196 71 28 8 187 215 168 52 169 151 86 226 225 99 109 241 7 156 112 199 190 106 219 31 148 25 207 127 42 208 107 47 44 67 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.2 11 0.37 13 0.1 14 0.1 16 0.1 18 0.1 19 -0.15 2 -0.57 20 0.3 21 -0.15 22 0.09 23 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.81 30 -0.15 31 -0.15 4 -0.57 48 0.15 5 -0.73 51 0.15 55 0.15 6 0.27 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 0.27 8 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 24 hydrophobe 1 3 cation 1 4 cation 1 5 donor 3 17 25 26 hydrophobe 5 3 6 7 9 10 rings 6 1 4 13 14 16 18 rings 6 13 16 19 22 23 27 rings 6 14 18 21 28 30 31 rings 31 2 0 2 0 0 0 0 1 2