71152199 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 8 8 8 8 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 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 12 38 12 19 39 19 6 7 9 20 8 21 22 11 12 23 10 24 25 13 14 15 26 27 28 29 30 16 33 17 34 19 31 32 18 35 18 36 37 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 6 7 9 20 3 1 7 5 11 12 23 3 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 -0.1938 1.1476 -5.5865 -5.4108 1.3782 -0.0971 1.4923 -1.0556 1.9996 -2.5086 2.9395 0.8206 2.6522 1.9154 -3.4412 3.2209 2.484 3.1368 -4.8936 1.9354 -0.1164 -0.4887 0.9792 -1.0297 -0.736 -2.5664 -2.8505 3.5305 2.9738 3.4375 -3.3735 -3.1319 2.7227 1.3948 3.7284 2.4128 3.578 -0.6286 -6.5318 3.296 3.7328 -1.7279 0.012 0.6664 0.4958 1.6886 -0.0808 -0.6755 -0.1648 1.9822 3.0096 -1.4331 -1.1458 -0.7359 -2.6612 -2.3738 -3.1315 -0.7533 1.0795 -0.1689 1.4568 1.3214 0.5303 -1.0902 -0.7846 0.8372 2.317 2.7832 1.1114 -0.1475 -1.7634 -1.0785 -0.6137 -3.2515 -2.744 -4.0885 4.147 -1.7387 -1.0043 0.7796 -0.7267 0.7205 0.6857 1.1402 -0.4849 0.0861 0.3166 0.5656 -0.8963 -0.1518 1.2891 -0.9938 -0.504 0.951 -1.3319 -0.3594 -0.0812 1.5386 2.0146 1.4944 -1.3799 -0.8218 -0.194 1.4689 0.8533 -0.0364 -1.6439 -1.3302 -1.4257 -0.7292 2.3138 -1.7813 1.7083 -2.3505 -0.6223 -0.7833 -0.4649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DB24700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.1862 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 18337674088198214858 116883 192 18194962937536806836 12293681 25 17338144213731830542 12363563 72 18336830771185282243 12553582 1 18192169108597857186 12730499 353 18118694450746620635 13083527 12 18335975381888796280 13533116 47 18337110176937114091 13899415 180 18263347136472842415 13955234 65 18268148837185197707 14004458 79 17975986362391593948 14178000 15 18411418384327928601 14863182 85 18411980295542660442 15885798 251 18267304240240303563 17539 30 17904197031889635180 17818456 19 17773610321398642193 1813 80 18340208479595776499 20369508 70 18187356623760354331 20388580 30 18411700954658573195 20626108 58 18342448214951959083 20645477 70 18408604794682182683 20671657 53 18337107874175111211 21054139 6 17769364256104414983 21304303 282 16830910306951233868 21452121 199 18337388236792014000 22289505 5 18261102002717614517 2255824 54 18268993253082243861 23419403 2 17680388300983538700 23557571 272 18193270789795618506 23598291 2 18270981045825615729 3060560 45 18194967567828121668 314173 41 18409733941384094459 5281201 14 18333445448551301719 54040823 5 18408041831685448266 6025842 7 18266455584899221311 7364860 26 18339923830543178216 7471813 234 18189058599262038798 81228 2 17903925452744421680 9841814 1 18260259737633494354 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.53 8.53 4.16 1.21 17.61 3.15 -0.01 -7.69 0.48 -3.92 0.62 -0.63 -0.21 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 741.093 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 213.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 363 324 356 161 370 297 144 181 255 177 243 307 359 182 36 75 267 393 225 373 184 270 367 311 391 339 390 103 384 342 257 19 329 82 221 158 360 220 226 388 337 111 323 211 174 71 166 99 354 399 93 318 190 126 240 326 264 335 382 3 343 165 331 344 250 396 45 310 278 178 377 163 92 10 125 284 73 210 155 192 365 239 114 86 246 392 131 14 266 203 330 138 46 315 260 362 117 217 216 312 372 314 204 380 65 122 313 332 95 378 222 376 195 94 347 218 135 293 175 206 13 289 25 200 34 298 375 193 189 355 116 286 188 265 139 371 306 364 150 316 201 88 79 199 252 47 128 248 145 49 299 38 272 154 385 27 341 53 72 66 213 333 69 87 180 287 402 153 101 383 6 400 63 41 202 244 120 386 351 24 51 54 401 109 37 179 172 228 30 319 325 4 309 48 187 207 198 258 132 171 67 219 133 186 214 283 279 107 269 142 292 29 321 369 209 334 183 143 285 129 320 251 58 308 134 167 274 80 241 90 26 374 113 256 21 35 8 185 42 300 140 281 403 232 398 9 358 124 276 302 234 361 194 254 379 164 5 227 55 242 271 261 151 205 368 11 149 268 235 212 62 91 50 259 280 22 162 2 366 44 121 68 106 327 130 15 83 17 78 236 296 77 305 96 303 295 348 102 328 89 345 294 336 338 148 262 317 104 350 208 304 229 169 56 141 245 381 70 196 7 357 322 81 230 288 23 233 52 176 31 389 97 137 346 397 168 156 231 18 387 191 110 123 76 60 74 223 147 112 247 20 395 57 152 100 119 263 275 84 224 197 277 98 159 33 301 273 290 157 249 16 118 28 160 43 394 352 64 59 282 61 85 146 40 237 108 238 215 291 105 173 340 127 353 32 136 349 12 253 115 39 170 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.65 12 0.66 13 -0.15 14 -0.15 15 0.06 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.57 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.57 5 0.14 7 0.06 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 12 anion 3 3 4 19 anion 3 5 6 7 hydrophobe 3 8 10 15 hydrophobe 6 9 13 14 16 17 18 rings 19 2 0 2 0 0 0 0 1 1