3085404 -OEChem-09042105293D 42 42 0 1 0 0 0 0 0999 V2000 1.9308 -2.0237 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 0.9809 -2.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 0.1934 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 -3.4517 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.6266 -1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2795 -0.4934 1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 1.7838 -1.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6857 1.6650 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 0.4339 0.7431 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1122 -0.2377 0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 1.3913 -0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1498 2.2795 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 1.5572 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 0.0089 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 -0.8752 1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2029 -1.3481 0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0954 0.7889 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -0.6999 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -2.1174 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 0.4713 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 0.0726 -0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8219 1.2470 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 1.9102 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 2.0815 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 3.3564 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 2.1084 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 1.3001 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -0.5805 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 0.8527 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -0.3339 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -2.0302 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 0.4718 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -1.1473 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -1.4633 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -1.7030 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 0.9339 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 1.2400 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 0.5927 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -0.6896 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -3.9476 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 -0.8489 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1944 2.5366 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 38 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 M END > 3085404 > 1 > 1 272 329 35 343 77 230 239 339 308 50 171 198 200 202 44 344 445 156 322 62 187 154 75 315 208 349 55 67 435 303 451 12 383 116 358 363 260 412 323 457 389 447 242 167 355 252 140 127 434 288 360 60 18 52 262 431 114 297 99 82 30 199 182 20 185 364 174 378 207 341 217 152 325 441 131 148 429 28 16 379 313 454 101 137 294 229 314 23 188 419 7 109 370 124 437 326 192 367 375 107 80 258 56 411 213 284 240 181 348 280 210 125 466 13 425 161 232 274 382 191 78 353 238 110 10 118 310 456 221 300 38 146 318 249 235 136 436 361 338 218 365 407 444 259 415 126 292 285 34 356 337 340 32 458 448 119 150 392 334 443 173 22 278 305 226 385 74 216 79 193 381 263 227 335 283 179 163 350 354 257 391 162 123 357 460 459 165 222 176 312 194 237 117 6 164 76 33 321 453 15 58 11 72 160 234 214 113 409 168 211 293 105 287 440 139 394 201 405 401 26 14 243 5 398 410 416 223 247 369 59 256 289 336 330 298 400 317 87 64 279 2 413 306 41 175 366 271 195 53 100 395 255 399 104 205 4 209 359 233 449 49 324 186 17 463 467 254 253 29 261 36 299 85 96 371 304 450 418 275 102 81 219 121 311 352 215 439 103 197 245 166 265 291 69 61 296 153 134 130 184 328 151 267 374 388 158 231 236 282 24 276 122 241 452 40 83 404 9 376 387 37 414 220 377 39 159 264 417 433 178 302 21 70 421 402 396 57 368 65 172 142 380 320 309 157 143 277 281 266 88 177 331 286 86 94 406 228 170 42 372 442 465 71 455 461 464 384 319 301 397 373 316 342 307 428 422 115 332 244 68 251 108 386 25 430 403 132 224 189 46 54 225 144 89 128 95 43 45 204 31 3 423 48 47 426 248 196 362 183 138 8 97 462 73 420 91 250 427 93 27 145 51 346 66 120 147 347 203 438 390 269 92 212 84 19 290 111 424 408 333 169 273 432 155 270 246 133 190 206 327 106 141 345 446 129 63 135 180 90 295 268 393 112 149 98 351 > 26 1 -0.68 10 -0.9 11 0.26 13 0.21 14 0.27 15 0.28 16 0.33 17 0.67 18 0.27 19 0.66 2 -0.65 21 0.34 22 0.66 3 -0.57 32 0.36 35 0.4 38 0.5 4 -0.65 40 0.5 41 0.4 42 0.5 5 -0.57 6 -0.68 7 -0.65 8 -0.57 9 -0.69 > 10.8 > 17 1 1 acceptor 1 1 donor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 cation 3 2 3 17 anion 3 4 5 19 anion 3 7 8 22 anion 4 9 11 12 13 rings > 22 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 002F145C00000001 > 31.7807 > 86.463 > 10378564 45 18130792239674343636 10670039 82 18272656701204143640 10730089 43 17822563920150657485 10763959 59 18334297578120649220 11796584 16 11167949047870675773 12516196 113 7781518113853820161 12596602 18 15357694176404729241 12623949 98 13190884373863149376 12633257 1 15936680570908601648 12892183 10 13768191784036014311 12969540 114 18271515481438417661 13673619 4 13913146935299073792 13685833 64 10375867489929024389 14251740 57 11170188722823042360 14251751 18 11815897851299242241 14341114 328 16515680069796160697 14528608 73 18273205409683703793 14848178 5 9367353651785622025 15183329 4 17703796903132571188 15238133 3 17822283626617514240 15961568 22 17895194368432057085 1601671 61 18187080663263123709 17980427 23 16733274551031838223 20374829 77 11815901154392583795 20567600 247 12895351075654682573 20567600 70 9943514220044863756 20567600 9 18059860511014942753 21033648 29 18341324612667964712 21521239 73 16487257659799994620 21637258 2 11887673944511443489 23253445 4 13406793354415513438 23559900 14 17531810130380167299 2838139 119 18337099129416104557 3004659 81 11167943597346285096 5104073 3 18113897118653900627 56616090 89 9871477504112201102 59682541 52 17131841966913247132 59755656 215 18273220767948716964 633830 44 17845923121807501621 > 395.83 15.01 2.55 1.53 13.64 1.41 -0.41 -12.12 -3.42 -0.19 -0.06 -1.24 -0.14 0.78 > 788.688 > 232.6 > 2 5 10 $$$$