68906351 -OEChem-04242421263D 50 53 0 0 0 0 0 0 0999 V2000 2.0698 1.3161 -1.1373 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -4.3165 -1.0159 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 2.0753 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 0.6846 -0.8557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -1.5159 1.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -2.2718 2.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 0.3879 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 1.0591 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 2.0216 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 1.4273 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 3.5024 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 2.9098 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 3.7952 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -0.4011 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 1.2486 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -0.8772 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -1.2477 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 0.2734 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 -0.3129 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -0.5456 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -2.1997 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -2.5702 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 0.6790 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 -0.9809 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -3.0462 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 1.1279 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -0.7152 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -1.5073 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 1.7826 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 1.8824 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 0.8416 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 1.2091 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 3.8546 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 4.0938 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 3.1013 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 3.1705 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 3.6314 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 4.8497 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.2597 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -0.2396 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -0.9355 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 -2.5715 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -3.2309 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -0.5618 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -2.0611 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 0.7106 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 2.2189 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9464 -1.0002 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 -1.2932 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -2.1763 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 50 1 0 0 0 0 6 28 2 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 68906351 > 0.8 > 1 8 19 24 17 22 26 6 29 9 20 31 21 25 27 10 18 5 11 16 15 28 23 4 12 13 7 2 14 30 3 > 29 1 -0.08 14 -0.14 15 0.57 16 -0.15 17 -0.15 18 0.1 19 -0.18 2 -0.19 20 -0.09 21 -0.15 22 -0.15 23 -0.14 24 0.18 25 0.19 26 0.46 27 0.28 28 0.81 3 -0.57 39 0.37 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 50 0.5 6 -0.57 7 -0.49 8 0.2 > 7 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 5 6 28 anion 5 1 18 19 20 23 rings 6 14 16 17 21 22 25 rings 6 4 19 23 24 26 27 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041B6D6F00000001 > 77.0237 > 50.868 > 10169797 241 16600960661464517307 10366900 7 17060047099807702845 10622 236 18115845482554054818 11056379 131 18343029895062163670 11552529 35 18341894086671134564 11578080 2 18194656346108911397 12553582 1 18266733765741829187 12633257 1 14547905077712071351 12714826 92 17918277575358005963 12788726 201 18412254026809445971 13224815 77 17676207961758309224 13583140 156 17203038604765149908 13631057 29 18339077198126339694 14114206 34 18266440157398014407 14251751 93 18412832365103213814 14251757 5 18342171168328798679 14787075 74 17907015436684992680 15250474 111 18262226738804559018 15484559 13 14430192041758078676 15842332 3 18188478069717234034 16752209 62 18271226275478564711 17349148 13 17676483982369017296 20511986 3 18187916227849927084 20600515 1 17487925465047083241 20775438 99 16540431468165909711 21033650 10 17058645158084660120 21120745 212 18269284611153755701 22393880 68 18041265647680310838 23559900 14 18271794774429862681 23598288 3 18411424994720258581 25147074 1 18115296783390889346 463206 1 17902508521538295411 497634 4 18259706704838583388 633830 44 17895771603694019934 70251023 43 18198340856522082891 7970288 3 18055069023724788023 > 544.34 10.76 4.22 1.81 16.07 0.46 -0.44 1.7 2.43 -7.92 -0.11 0 0.31 -2.91 > 1174.411 > 300.2 > 2 5 10 $$$$