9900427 -OEChem-12282218233D 37 37 0 1 0 0 0 0 0999 V2000 0.5526 1.4319 1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -2.3364 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -3.0194 0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 0.8574 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 0.1449 -0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 3.2959 -0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.0261 0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 -1.7395 -0.5983 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 0.5154 -1.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -0.7011 0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3902 1.9026 -0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4814 -0.0967 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 1.8290 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 1.1595 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.0801 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 0.4111 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -2.1228 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 0.4735 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -0.6564 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -1.2947 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -0.7798 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 1.5037 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -0.6762 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 0.9243 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 2.2658 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 2.4173 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -0.0088 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 0.5434 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -1.0902 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 3.3417 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 3.6982 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 0.5878 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.7354 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -1.8696 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -3.2696 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 0.1947 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3981 0.8710 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 9900427 > 1 > 1 30 96 235 436 157 341 351 519 42 251 346 421 388 299 114 118 143 514 443 174 80 352 276 108 497 429 2 82 190 91 127 24 533 211 166 428 92 459 505 97 530 41 439 156 378 535 348 47 120 322 586 18 582 350 38 239 455 200 13 263 412 64 431 8 181 76 223 486 489 11 427 248 5 394 201 501 368 345 81 587 182 17 349 484 14 28 374 66 110 313 69 285 45 259 453 19 294 20 3 408 79 137 308 237 227 509 121 386 328 264 584 54 213 27 31 229 426 384 425 467 516 74 518 356 164 134 282 7 25 564 524 470 522 39 208 16 26 555 209 485 278 99 192 438 6 12 281 292 307 359 413 168 566 579 > 28 1 -0.57 10 0.36 11 0.33 13 0.18 14 0.57 15 0.06 16 -0.33 17 0.66 18 0.57 19 0.08 2 -0.65 20 0.04 27 0.37 3 -0.57 30 0.36 31 0.36 32 0.27 33 0.15 34 0.15 35 0.5 36 0.37 37 0.37 4 -0.57 5 -0.73 6 -0.99 7 0.03 8 -0.57 9 -0.8 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 9 donor 3 2 3 17 anion 3 7 8 20 cation 5 7 8 16 19 20 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0097118B00000001 > 25.2642 > 60.957 > 10062212 137 18060697308257093655 10366900 7 10951776317206933076 11458722 120 18341054034329056857 116883 192 18408888399946984500 12011746 2 18272942592124029302 12553582 1 18267326303808815932 12592029 89 18260270707307204259 12670545 2 18261670389988667666 12788726 201 18059591152135965608 13004483 165 18261944151657470392 13177829 73 18130230333593505257 14178342 30 17979905339850530048 14251751 93 18338506444502399405 14341114 328 8070028878419008789 146900 427 8430312450498652253 15099037 51 18334857208021541983 16752209 62 18337112237761605152 17349148 13 17988655089980201347 18335252 114 18337941326208074997 192875 21 18131356301739575081 20645477 70 18410017654090792628 21285901 2 18336264531365702804 21521239 73 18200859752389888775 23402539 116 18201434749357355013 23419403 2 17701793554392921608 23558518 356 17755017832527186499 23559900 14 18270680986810693624 34934 24 18337390543453234856 3797600 57 9223238416517691876 38695281 34 18059293142041229783 495365 180 17703217537866944520 5486654 2 10231746812315414489 57005193 9 18342737421075309610 58051976 100 18192440885653912127 6138700 20 18266460901910919854 633830 44 16226328226017073100 7164475 11 17978223095687065911 7399639 24 17328587731119893417 9981440 41 16837093891879538985 > 363.21 9.85 2.78 1.08 5.79 0.15 0.06 0.15 -1.22 -0.93 -0.19 0.4 -0.07 0.24 > 740.027 > 210.8 > 2 5 10 $$$$