6859942 -OEChem-05082413293D 49 52 0 0 0 0 0 0 0999 V2000 10.4457 0.7791 0.3700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -0.0140 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -0.7900 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 -0.2938 -0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3653 0.4227 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4662 0.9044 -0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7500 2.0697 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 0.2017 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -2.0083 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -0.3891 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -0.5961 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 -1.7872 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 1.6322 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -3.2845 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -0.4017 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -0.5954 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 0.3136 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -0.2068 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -0.2065 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.4000 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 0.1784 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 0.3277 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 1.5924 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 -0.7975 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9404 1.7318 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2260 -0.6579 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7645 0.6067 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6016 -0.0816 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4760 1.7498 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 -2.5535 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 1.8497 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.9076 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 2.2976 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -3.4450 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -3.3032 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 -4.1318 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -0.3992 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -0.7456 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 1.4025 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 -0.0583 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -0.3998 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -0.6842 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.0834 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 2.4767 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4562 -1.7887 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3461 2.7234 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8560 -1.5435 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8300 -1.1277 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6770 2.4633 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 6859942 > 0.8 > 1 25 12 27 19 14 18 8 4 16 21 13 29 10 22 20 7 6 9 15 26 2 23 3 28 5 24 11 17 > 41 1 -0.18 10 -0.09 11 -0.02 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.48 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.04 29 0.04 3 0.33 30 0.15 37 0.15 38 0.15 39 0.06 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 6 -0.34 7 -0.34 8 -0.33 9 -0.33 > 6 > 9 1 2 acceptor 1 3 cation 1 4 acceptor 3 5 6 28 cation 3 5 7 29 cation 5 3 8 9 10 12 rings 5 5 6 7 28 29 rings 6 11 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0068ACA600000001 > 95.463 > 48.175 > 10 15 13479136799991290082 10076449 9 14836405822318342737 10165383 225 18411698777526612491 10190206 1 17417817189361584737 10369192 42 18336261263633861047 106641 1 8142083152890198402 10904742 90 18260829297795142275 11135609 127 18059007415321572664 11135926 11 16660354909301442291 11315181 36 17489593393372672370 11456790 92 14634873041528211669 11638347 137 11169907282585929784 12013929 2 18343305856524628070 12664476 115 18341888607089989192 13740195 50 18114749330428408979 14150023 24 18260267434648165307 14251764 46 18410856559645064334 14344974 52 18060132189413583945 14359421 15 15865179185471638122 15131766 46 13914614959020870398 15183329 4 18412830188319516874 15247644 1 11095892554131340884 15461852 350 17988640835564352287 155225 1 18408885119082457125 1577012 14 18114453522328699491 15840311 113 18041001765180178420 15849732 13 18040437698323996887 16728433 281 16628570077796803169 1818759 1 10663819689370156405 19315958 150 18412269419656178766 20105231 36 11458413615272435376 20505436 4 18186513311279915715 21150785 3 14549020974475979052 21362267 2 17417512701729303424 21362267 313 18264483993141645442 21781055 127 17988079980864206763 21792934 111 17774996896304070648 21792961 116 17417819421768625322 22224240 67 15574434332181955755 23559900 14 18199743803684484680 23576562 1 16629670898408180832 249057 3 18411983589508224564 3178227 256 14706929553513552332 335352 9 18342735230768355437 3633792 109 18272094855457957714 395649 100 18338513145269046871 4073 2 18042690675808261642 4093350 32 17676200239660540330 44280117 145 18194965364531387687 4874694 18 18202563982734053534 5381727 24 18260267469250210747 5758199 1 17312821576138226819 58083652 198 15482671329575187210 59682541 35 12107790722221105588 636775 8 11455884781024425685 67123 10 18412825794119489095 9663363 56 16415758627482660218 9953998 17 15430040976554991441 > 567.9 33.05 1.96 0.89 9.43 0.76 -0.16 -18.4 2.05 -2.15 0.03 0.54 0.09 0.05 > 1232.272 > 314.9 > 2 5 10 $$$$