2242 -OEChem-10171921453D 39 39 0 1 0 0 0 0 0999 V2000 2.8419 -2.3124 0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -1.4352 1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -2.0197 -1.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 0.9045 1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 2.0704 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -0.9666 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 -1.9715 -1.7936 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -1.2689 0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1080 -0.0426 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -0.7337 -1.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6657 1.1043 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -1.0779 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -1.8982 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -0.2423 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 1.1593 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 2.0758 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 2.2171 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 3.1335 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 1.0339 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 3.2041 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -2.9340 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -2.0383 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 0.3212 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -0.3348 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -0.6616 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 0.0262 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -0.0371 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 -0.9962 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 0.4013 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 2.0311 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -2.3261 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -2.6920 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 2.2729 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 3.9022 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 4.0279 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -3.8381 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -3.2137 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 -2.2323 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 1.7363 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 2242 > 1 > 1 564 638 55 522 16 355 288 471 219 194 306 42 677 166 102 402 229 8 187 51 630 192 130 264 11 115 170 110 48 311 104 483 293 200 14 160 279 135 574 339 239 46 31 458 266 125 487 28 538 56 85 161 670 106 357 436 235 144 13 149 40 60 548 164 50 201 18 162 651 26 101 370 557 247 36 72 336 657 484 654 186 363 41 171 6 143 20 3 627 460 203 185 158 552 602 612 371 113 284 15 409 503 209 4 390 393 27 373 296 99 88 297 174 307 59 461 408 476 24 7 399 136 680 66 562 663 248 383 152 343 57 567 375 98 17 523 368 197 37 44 386 509 172 9 462 467 463 123 86 294 582 438 208 433 62 639 108 407 39 127 321 147 78 423 65 231 290 309 2 676 151 679 566 71 448 35 154 425 23 328 646 > 30 1 -0.43 10 0.33 11 -0.14 12 0.57 13 0.66 14 0.06 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.57 20 -0.15 21 0.28 25 0.37 29 0.15 3 -0.57 30 0.15 31 0.36 32 0.36 33 0.15 34 0.15 35 0.15 39 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.36 9 0.14 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 19 anion 6 11 15 16 17 18 20 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 000008C200000001 > 40.902 > 45.73 > 11582403 64 15550754296452360976 116883 192 18197214737793363264 12035759 4 18200613418466256744 12173636 292 17617097344754866820 12422481 6 18124002712744739216 12553582 1 18119236269108121890 12633257 1 17750494304356798032 12788726 201 17685217171248318258 13004483 165 17905316339439091994 13009979 54 18059575741629309627 13464514 151 18335990843370225980 14251751 93 17983299514738317606 14713325 29 17828778570234470410 15163728 17 17753073840614706580 15442244 35 18340482262206633465 1601671 61 18410570683055031672 1813 80 18198067963080356046 18785283 64 18336845125144943899 18981168 100 18042421260228870451 20600515 1 17915738674377301886 20671657 1 18342172280387724641 21285901 2 17553763954233986830 21304253 335 18059566967411855530 21501502 16 18343013411199461287 21524375 3 17900808659286029560 23175994 123 18118690919803929355 23558518 356 18339635737476149055 23598291 2 18200860838420697399 298252 57 17975971291646725544 312423 11 18343297094079720383 4409770 3 17326880786541182430 474 4 18262510507002973137 53777708 50 18342453789909270791 81228 2 17765447447904812514 > 392.86 7.72 3.93 1.25 5.83 0.52 0.02 0.87 0.2 -4.54 0.82 0.67 -0.27 -1.19 > 802.485 > 225.8 > 2 5 10 $$$$