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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385726F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.6286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17909266120150338928 10319688 45 18334577914910343100 10554248 39 13686305686693065836 10674148 151 13912596160987072933 10838868 229 17976818680416560938 11136131 41 17689996060915116976 11456790 92 18262530294766970363 12104220 1 17967251992850792456 12128747 34 18200323095910054102 12422481 6 18130794473131190828 12633046 712 17387988713455684050 12633257 1 18124619684717843279 12717326 150 16011535138577118170 12838863 1 18343298202481852887 14114207 22 16445020896257343049 14117953 113 18411145702030429613 14279260 333 17894354346054250962 14725015 67 18339085986462890553 14856354 85 18335706078607563062 15183329 4 17676483986970791034 15264996 154 17543638981366317470 15320294 125 18187091628520001527 15320295 40 18271796961258592127 15326923 133 17840880577052921046 15328829 1 17678203601580868460 16110190 28 18340491152926495448 19311894 1 18262517134307375522 20766409 102 18190745431253266708 21033648 29 17274837881683924663 21795232 338 18273490196618061932 23522609 53 17823159928794443420 23569914 152 11749140960565853120 238918 7 17988094296010848311 24893992 56 18334862771170547411 255183 313 17632850924167061468 3383291 50 18342459249176518979 3504750 166 18340476825306395622 397830 11 17988353867487838288 4409770 3 18188762852051241717 484985 159 18114450206571443679 504843 32 17680696039284858228 5080951 261 18263627520686316704 508180 173 17973973371808541503 513202 73 18337398154114593614 563151 74 15913334559338767590 9896288 288 18192432961724639936 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.23 16.89 4.82 2.32 36.06 2.28 0.05 -5.89 11.21 -8.21 -1.02 0.64 -0.45 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1342.067 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 398.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 273 96 512 547 263 160 403 576 346 486 509 307 441 519 187 353 9 324 232 191 370 190 152 272 311 542 177 361 352 16 148 514 258 246 74 274 57 555 114 261 356 31 207 209 222 62 437 433 13 7 95 393 524 223 402 45 293 404 186 539 428 430 6 255 215 386 410 510 107 197 75 545 42 151 70 504 83 84 470 155 310 316 92 200 527 212 301 65 106 496 449 309 443 279 426 132 469 360 163 55 64 423 228 436 47 385 526 321 451 227 390 234 280 102 85 383 22 283 233 143 331 297 67 54 28 494 299 343 210 516 134 115 229 40 216 493 109 199 52 174 37 25 455 124 460 30 442 198 541 147 17 157 298 334 217 182 185 49 282 484 291 380 159 11 240 44 51 29 235 205 384 262 24 224 236 499 189 459 349 121 137 138 15 201 27 254 153 219 89 123 344 448 14 388 126 432 50 405 69 303 242 94 415 77 35 170 46 23 194 337 98 105 308 220 141 239 364 3 58 88 173 21 41 497 506 118 245 211 48 136 328 365 12 10 68 111 268 79 286 80 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 1 4 2 2 0 0 1 4