644968 -OEChem-04262423173D 40 42 0 0 0 0 0 0 0999 V2000 1.9859 0.8486 0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -2.1228 1.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -1.7627 -0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 -1.8583 -0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -0.6187 -0.7106 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -2.7218 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -2.0093 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 2.3781 0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -1.5191 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.1488 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 0.9761 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 -2.2569 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -2.0457 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -0.0003 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 2.2493 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 1.2729 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 2.3977 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 -0.7586 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 0.3037 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 1.5641 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 0.0825 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 2.0508 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 2.5573 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 1.1419 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 -2.2747 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -1.7088 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -1.7393 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -3.3198 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 -1.6823 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1889 -0.8664 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 3.1676 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 1.3887 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 3.3887 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 1.7960 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 -0.8800 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 2.5805 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 2.6892 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 1.7619 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 3.5562 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9507 1.0198 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 7 18 1 0 0 0 0 8 23 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 24 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 644968 > 0.8 > 158 407 96 206 376 27 230 438 292 48 202 435 84 352 31 345 200 215 180 175 126 385 39 370 392 228 160 397 157 44 102 68 253 196 226 247 241 63 364 118 411 41 165 156 437 181 90 338 54 199 136 178 333 122 210 288 264 249 389 315 141 358 53 201 277 335 78 81 224 390 301 250 140 234 217 220 69 233 421 138 257 171 382 248 262 103 185 134 144 281 398 399 172 154 310 131 429 150 213 93 405 18 270 146 442 225 37 251 91 169 274 72 347 319 3 30 67 284 434 258 240 15 5 419 75 107 244 294 155 218 307 330 25 99 303 174 401 114 13 355 436 123 11 339 147 369 393 60 400 80 82 43 276 323 16 272 402 22 148 4 137 2 406 173 29 132 179 229 87 195 344 432 49 86 239 46 211 354 117 10 378 337 168 42 133 341 51 351 232 263 8 256 289 85 332 163 387 259 295 386 312 198 1 433 73 371 423 219 425 191 17 101 70 444 47 282 182 245 320 418 56 14 97 269 424 188 61 285 340 12 296 52 293 300 83 77 271 212 349 161 243 316 216 409 21 26 325 255 420 145 266 283 242 311 361 416 92 105 366 164 166 64 109 427 305 298 119 120 153 116 391 261 441 110 36 209 367 62 28 162 9 359 363 45 186 65 324 297 331 130 278 55 260 115 321 414 100 104 373 38 327 377 227 189 343 235 57 58 7 280 246 326 23 365 440 203 372 223 287 159 176 35 309 426 336 127 379 33 197 422 291 412 34 50 94 221 353 265 231 207 328 40 222 384 396 350 342 236 24 279 108 106 190 170 192 346 88 98 431 177 71 59 74 208 403 362 313 357 151 430 290 415 381 142 267 112 428 135 237 187 214 314 380 329 66 129 395 374 368 79 252 111 193 348 275 95 205 308 184 254 356 125 76 286 143 317 408 443 273 238 32 183 6 167 194 152 404 121 394 410 302 139 318 360 124 128 204 439 20 299 388 322 149 334 304 413 19 417 306 113 268 383 89 375 > 33 1 -0.36 10 -0.14 11 0.08 12 0.32 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.46 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.28 23 0.16 24 0.16 27 0.37 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.58 40 0.15 5 -0.71 6 -0.42 7 -0.23 8 -0.62 9 0.44 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 8 acceptor 3 5 7 18 cation 5 4 5 6 7 18 rings 6 10 11 14 15 16 17 rings 6 8 19 20 21 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009D7680000009E > 59.4186 > 40.597 > 12107183 9 18263914459162297050 12788726 201 17560523889313741473 13402501 40 18411418380291586485 13785724 45 17907012877449428690 13944108 23 17982452594433121785 14251764 75 18341059566115448689 14790565 3 18264773349568421476 15142526 21 18187364345826586251 15196674 1 18339360863805442030 15238133 3 18334582378118841902 15519825 34 16588886697172909537 1601671 61 18412542111503324856 16760501 71 18410016524725455345 17810953 82 18411141294586673716 18608769 82 18339364192642629547 21279426 13 18342183258925383854 21315764 119 11887676148362338923 21421861 104 17968642832273955778 23227448 37 18413668007289546663 23559900 14 18199749137676046854 245318 6 17969800733080430796 2838139 119 18412820291839186614 335352 9 18412262814444396262 338550 245 18261679263465292212 350125 39 18341612676762621971 3680242 22 18263076639748876418 5081480 168 17413910610750506494 5104073 3 18113333115669263114 59755656 215 18341900645587407796 636775 72 17836361924214433520 7288768 16 17967812786029297283 7808743 9 18410852187579691579 > 452.28 15.06 3.41 0.8 1.97 0.29 0.01 -11.22 0.81 0.53 -0.15 0.18 0.17 0.02 > 972.653 > 248.3 > 2 5 10 $$$$