54239100 -OEChem-03282417483D 37 38 0 0 0 0 0 0 0999 V2000 -1.1427 0.2653 0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -0.2655 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.4054 -0.4098 C 2 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.4052 -0.4082 C 2 0 0 0 0 0 0 0 0 0 0 0 -2.8696 1.4409 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -0.9599 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.4408 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 0.9601 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 0.9433 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -1.4436 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -0.9434 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 1.4437 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 -0.4006 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 0.4006 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0003 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 0.7777 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -0.7776 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 2.3699 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 1.6889 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 -0.8851 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -1.7148 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -2.3699 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 -1.6884 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 0.8856 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 1.7151 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 1.6834 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 0.8495 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 -1.6788 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -2.3739 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 -1.6835 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 -0.8499 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 1.6786 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 2.3741 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 -0.2737 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4124 -0.7549 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 0.2740 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 0.7547 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 2 0 0 0 0 2 4 1 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M ISO 2 3 14 4 14 M END > 54239100 > 0.6 > 1 12 23 7 19 2 18 11 22 6 5 25 24 15 13 14 10 4 3 16 17 20 9 8 21 > 5 1 -0.55 15 0.6 2 -0.55 3 0.25 4 0.25 > 4.4 > 5 1 1 acceptor 1 2 acceptor 3 1 2 15 cation 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > 15 > 0 > 0 > 0 > 0 > 2 > 1 > 1 > 033B9F7C00000001 > 6.9748 > 25.413 > 11715629 250 18040710334041734397 12173636 292 18410852136393310741 12707595 3 16415476073229617450 128620 24 18410856581114632579 13167823 11 18409446981670485866 13760787 19 18273214205138500734 14123238 8 18410573989446418500 15375358 24 15626220204120419382 17834072 33 18342734161237102815 18186145 218 17749104482819979618 19050596 39 18411136939410395766 19107657 47 12901543546263328772 19422 9 18410858767706731855 200 152 18343302573993305130 20279233 1 15841832243915064671 20281475 54 16056880225623142687 20528008 55 10447925062059397717 20645477 56 18409730621600890037 20645477 70 18270965644120806670 20871999 31 18341603829108646533 22485316 2 18060418023381270879 23402539 116 18186795881229757676 23402655 69 18334858286048069732 23557571 272 18273220772233361804 23559900 14 18130786695040596846 4214541 1 18411982434014393677 474 4 17749675215555179284 4921388 177 17749395913979730611 5104073 3 18410855460128162704 58051976 100 18412266142247556455 58051976 378 18343019982177547559 633830 44 17095527279131522572 69090 78 18187083970371909506 77779 3 18411420609241995279 81228 2 15840728278422138146 9709674 26 18411426111053644078 > 298.73 9.84 1.48 0.93 0 0 -0.04 0 0.18 0 0.17 0 0 -0.38 > 601.054 > 171.8 > 2 5 10 $$$$