51189672 -OEChem-05032421453D 37 39 0 0 0 0 0 0 0999 V2000 2.8618 1.7428 -0.6427 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -1.1520 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -1.1100 0.6084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -0.7699 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 -1.8265 -1.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -1.5284 -0.8791 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.9935 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 -0.8044 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 0.1307 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -1.0372 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 0.2421 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 0.0695 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 -0.2665 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 -1.3317 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 1.5083 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 1.3631 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -1.1878 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 0.5157 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 2.3637 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 2.2787 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 1.7934 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 -0.8592 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -1.9537 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 0.1635 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.6151 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -0.4321 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 -1.5623 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -2.1784 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 1.8832 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 1.5576 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -1.6830 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 -1.8785 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 -0.9968 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 0.1475 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 3.4297 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 3.2745 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 2.4171 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 51189672 > 0.8 > 3 12 420 449 284 408 59 286 404 39 111 53 353 131 394 384 25 81 13 307 54 310 27 375 61 149 418 213 345 91 9 21 378 433 440 29 6 360 328 268 306 443 465 207 108 136 274 312 320 322 351 170 189 441 309 197 145 382 134 288 270 166 259 298 446 26 80 155 332 432 265 204 214 314 138 426 459 64 458 70 94 93 280 415 452 173 104 147 42 434 144 107 330 48 5 97 137 69 151 339 260 33 202 192 225 261 379 55 211 287 349 74 101 112 364 152 215 83 49 95 31 37 187 366 431 1 16 228 148 333 435 183 368 409 15 124 139 319 122 218 36 135 43 315 444 208 102 445 106 383 113 329 141 271 317 256 28 437 281 153 390 337 171 194 442 117 4 129 344 282 169 161 179 242 47 172 14 413 206 421 276 263 7 160 121 359 45 22 84 212 428 380 62 245 157 181 63 184 279 278 198 236 335 396 447 87 336 296 233 177 290 264 30 65 41 367 78 92 57 244 23 132 249 405 196 300 50 461 253 289 229 88 237 273 357 46 321 24 392 66 186 412 424 313 292 146 76 385 190 272 68 100 389 376 239 248 305 262 195 255 221 455 371 334 448 423 355 223 232 38 18 188 200 159 162 133 167 125 165 20 231 275 51 427 130 331 414 79 365 205 209 308 230 217 377 387 174 407 285 140 35 267 381 210 297 358 193 178 11 464 158 247 363 454 400 220 77 342 226 439 227 44 224 99 32 356 142 438 116 294 323 326 372 430 128 203 327 401 373 436 325 126 303 105 283 348 154 304 222 234 163 216 429 402 453 291 71 98 199 347 86 176 417 120 2 123 362 302 240 72 257 75 422 114 316 40 8 164 60 318 110 311 350 156 354 96 90 219 301 109 56 19 250 52 299 89 388 338 246 393 252 201 295 10 457 410 386 182 67 462 346 235 369 293 419 411 251 269 254 115 266 73 398 238 416 103 370 180 241 425 324 191 399 58 34 406 168 85 82 185 175 451 397 143 118 277 361 17 150 119 374 391 352 463 343 456 403 243 460 340 127 341 450 395 258 > 27 1 -0.08 10 0.57 11 -0.15 12 -0.18 13 0.23 14 0.3 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.11 2 -0.57 20 -0.15 21 -0.15 29 0.15 3 -0.66 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.31 5 -0.42 6 -0.23 7 0.48 8 0.32 9 -0.14 > 5 > 4 1 2 acceptor 5 1 9 12 16 19 rings 5 4 5 6 11 13 rings 6 11 13 15 18 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030D17A800000003 > 39.1009 > 20.402 > 10595046 47 18341610473064545822 10730089 173 18272371962093978904 10906281 52 18041850640329476756 12107183 9 17907860596022325514 12236239 1 18408039602692074687 12467345 10 18413673504146156348 12596602 18 18187366549582184427 13177829 73 18412824664548566408 14251764 18 18261107483675619224 14251764 38 18265055919514099956 14341114 328 18335419062573861857 14739800 52 18270379694807231608 14849402 71 18187365459283522356 15183329 4 18272375243981509390 15196674 1 18412265051542303372 17844677 252 18411990182151427902 17959699 21 18413392051044955456 20300324 65 18343020034001842119 21033648 144 17967807293098357006 21503847 285 18334860498372763500 21857420 4 15617163759081958660 22079108 93 17822019713566339387 23536379 177 18272369755029460414 23557571 272 17775005704036892759 23559900 14 17774161171854469790 245318 6 17463143670916031860 3004659 81 17774726342844111718 3472631 163 18341333297498012477 34797466 226 17203055187296763660 351380 180 18409167731718813284 392239 28 17969242168910584641 4214541 1 18343302556644812916 469060 322 14996849943610066971 474 4 18041000682341822204 5104073 3 18333729152325960490 54446538 1 18411136913698913117 59755656 520 17749394753964040218 633830 44 18260266378259607862 7808743 9 18200595796357918249 > 410.23 13.24 2.33 1.13 2.09 0.94 0.37 4.81 -0.88 0.16 0.1 -0.01 -0.45 -1.71 > 865.469 > 233.3 > 2 5 10 $$$$