56151596 1 2 3 4 5 6 7 8 9 10 11 12 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 35 16 16 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 20 22 23 23 24 25 25 26 21 6 7 9 17 17 21 22 24 16 14 15 16 19 36 12 13 16 27 14 28 29 15 30 31 32 33 34 35 18 20 37 22 23 21 38 24 25 39 26 26 40 41 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 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 4.4729 3.9954 4.6131 -5.076 -6.9692 4.9175 4.2369 -0.5262 2.4153 -2.4527 -0.3976 0.1286 0.7182 1.3702 1.9555 -1.117 3.7937 3.1033 -3.4407 3.2487 4.045 -4.7451 -3.1081 -5.717 -4.0802 -5.3846 -1.1172 0.3845 -0.6466 0.3558 1.0134 1.7333 1.1015 1.7585 2.7401 -2.7817 2.5315 2.7905 -2.1216 -3.8228 -6.1416 -4.4286 1.3609 -1.2547 1.591 -0.3392 1.661 1.8333 -0.2934 1.825 0.943 2.0754 2.4857 2.0297 1.7005 1.2712 0.7611 -0.3914 -1.2296 -0.0552 -2.5989 -2.7549 0.3026 -1.3991 -0.6833 -2.385 -2.0272 2.8351 3.5531 2.3693 1.5865 3.0613 2.1123 0.6533 0.2001 1.4068 1.8942 -0.8864 -3.4211 -1.7536 -3.4319 -2.7945 0.8902 -0.4645 0.7 -0.3562 -0.6865 0.609 -1.8104 0.8696 0.0114 0.3245 0.7469 -0.6297 1.7925 -1.0445 1.3168 0.6601 -0.5309 -1.3784 0.1515 -1.0124 0.1008 -0.1894 0.3228 -0.3588 0.1532 -0.1876 1.0815 -0.5987 -1.3964 2.728 2.0263 -1.9913 -1.2034 1.2361 2.0696 0.1738 -2.2304 -1.5478 0.5864 0.2862 -0.3198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0358CE2C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.1177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 10663825191059771325 11719270 70 18338231678712906752 11796584 16 17917722330776568949 12107183 9 18052829052566858337 12596602 18 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14764336129094038431 21641784 216 15213293080871437805 21703447 108 17703787071641832064 2215653 11 18271802463106455821 23559900 14 18411135827003310107 25222932 49 17916582192921206782 2838139 119 11026097792970354690 3004659 81 18407760322470175314 345986 75 17561368357082126963 3680242 22 18339931398381419259 4073 2 18337393871752118305 444735 86 18122895693166995623 46194498 28 17749389333915610645 463206 1 18199468946646351926 5104073 3 18060142007540096337 59682541 52 18410844474361656231 6433294 58 18413673525927168654 8988823 20 17703783743184179400 960060 61 18260554445531005052 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 506.59 14.32 4.1 1.27 17.02 3.14 0.02 9.06 -2.21 -5.29 0.53 -1.22 -0.39 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1040.93 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 293.7 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 148 128 237 156 101 21 294 240 329 92 143 361 364 103 231 124 258 97 202 330 121 147 65 126 264 136 85 14 114 140 164 326 367 208 351 285 218 106 310 180 64 273 347 283 137 284 334 275 224 306 36 348 179 15 190 196 194 39 328 203 309 317 84 255 170 286 62 115 272 354 223 227 355 105 162 17 93 369 215 226 30 279 295 239 246 296 316 96 189 356 155 176 123 134 370 242 297 232 323 319 165 119 293 99 314 54 122 238 67 278 204 207 131 321 229 357 228 233 78 198 71 267 161 116 216 315 257 79 192 82 20 146 90 365 263 133 75 213 50 217 9 324 311 362 18 344 332 59 318 19 188 331 177 325 244 23 337 247 138 49 205 153 4 220 209 350 33 169 353 55 174 300 245 327 281 125 372 322 104 358 260 144 368 120 74 270 230 29 56 366 248 299 195 53 274 152 117 265 308 338 292 142 24 132 167 173 129 100 254 61 81 359 12 168 289 77 172 22 87 301 287 241 57 210 280 339 352 166 48 150 72 32 276 342 312 3 68 42 63 191 271 219 7 250 69 363 253 38 305 252 163 111 139 158 145 340 185 277 197 118 182 76 41 336 259 175 95 302 16 303 346 184 307 112 108 52 109 113 46 102 251 335 282 262 66 360 83 94 10 151 333 186 225 28 304 86 269 47 243 261 11 249 266 159 31 212 91 70 88 256 35 320 235 206 160 44 187 290 37 181 25 341 345 2 343 40 141 26 157 373 27 214 211 221 200 127 291 268 222 130 107 288 201 178 58 89 298 73 45 149 135 98 34 80 313 110 51 349 5 13 193 371 154 6 236 234 43 60 171 199 8 183 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.06 10 -0.55 11 0.06 14 0.36 15 0.36 16 0.57 17 -0.02 18 -0.15 19 0.12 2 1.5 20 -0.15 21 0.1 22 0.19 23 -0.15 24 0.19 25 -0.15 26 -0.15 3 -0.08 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 5 -0.19 6 -0.65 7 -0.65 8 -0.57 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 3 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 9 11 12 13 14 15 rings 26 0 0 0 0 0 0 0 1 3