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126 18060418032989226455 12522641 24 18272931647819683553 13140716 1 18121483908332393000 13617811 41 15357699660903522967 14400156 188 18262800641151919418 14400156 350 17968948620981914708 14400156 413 18410283727532344229 15061470 23 18342458133497988833 15065858 18 18260266362155593095 15419008 91 17676754441092770285 15510794 2 18114185255578872771 15554971 5 17917715678869292113 15840311 113 18407762547685039845 16120349 18 18411698807813053093 19315958 150 18408608089359760139 20157964 124 18411419531216000300 20812841 46 18335419079901781473 21057603 323 17473552821174710412 21344244 78 18201145556661790568 21362267 313 18059020459384378043 21792934 111 18040434408996564453 22164985 6 18408039629527599791 22899556 105 17838352783627810750 23378982 89 15365060040748305557 255183 451 18057332687139594766 3178227 256 18335696166508267728 4073 2 18262238953427571019 439807 62 18344145891439345905 59520757 100 15864367873695048011 59521120 56 16343407502026097343 67123 10 18341895208955083777 9937071 3 18041005034425503627 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 595.69 37.15 4.38 0.79 186.25 0.33 0.01 -1 6.1 -16.23 -0.22 0.08 -0.02 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1240.327 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 289 299 216 217 530 413 174 83 194 397 128 313 186 150 521 420 332 266 9 438 533 173 499 151 269 507 121 39 196 359 358 97 481 375 198 253 539 343 187 321 24 334 2 241 168 523 120 316 353 32 519 77 209 370 7 371 271 236 338 11 34 41 14 450 63 311 497 119 232 354 220 54 432 185 36 229 4 365 205 5 12 37 10 276 27 300 29 503 71 213 400 16 55 19 247 56 239 99 3 13 8 75 363 246 522 147 170 249 35 139 294 181 25 103 140 65 409 18 17 263 78 85 15 189 234 22 378 102 433 477 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 13 0.37 15 0.07 17 0.01 18 0.03 19 0.01 2 -0.57 20 0.09 21 0.47 22 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.11 28 -0.15 29 -0.15 3 -0.87 30 -0.15 4 -0.9 51 0.4 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.4 64 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 15 17 18 19 20 21 rings 6 17 19 22 25 27 28 rings 6 18 20 24 26 29 30 rings 30 0 0 0 0 0 0 0 1 14