1796598 -OEChem-04272400123D 48 50 0 0 0 0 0 0 0999 V2000 4.8548 2.8209 -1.0973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 -2.3696 -0.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 -0.7181 1.2631 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -1.7318 -1.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 0.5567 -0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -1.0044 2.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 0.5412 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8144 1.6381 2.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2553 1.2970 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 -1.4514 0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -0.9205 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -1.8090 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 -1.0462 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -1.4522 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -1.0840 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -0.9542 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 -0.5762 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.5570 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 -0.0598 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -1.5277 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 0.7782 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 0.1889 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7474 -0.5901 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 1.2943 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6475 1.6240 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 1.1542 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 -1.1519 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8445 0.2579 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3533 2.1422 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8205 2.5310 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 0.8928 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4770 1.2867 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -2.5225 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -2.2634 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -1.1811 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 -1.9020 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -2.5725 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.5279 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9118 -1.6526 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 1.7704 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8479 -0.1575 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1885 3.2056 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5783 3.3782 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6656 2.0066 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1343 2.9160 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 1.7393 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 0.0291 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7571 1.9007 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 14 2 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 15 2 0 0 0 0 7 17 2 0 0 0 0 8 32 1 0 0 0 0 8 48 1 0 0 0 0 9 32 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 39 1 0 0 0 0 24 29 2 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 1796598 > 1 > 1 20 21 24 13 22 4 23 15 19 17 3 6 16 18 10 7 26 27 25 8 28 2 9 11 12 5 14 > 41 1 -0.18 10 -0.42 11 -0.55 12 0.36 13 0.12 14 0.62 15 0.77 16 -0.18 17 0.57 18 0.03 19 0.12 2 -0.18 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.14 26 0.18 27 0.18 28 -0.15 29 -0.15 3 -0.24 30 0.14 31 0.34 32 0.66 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.36 6 -0.57 7 -0.57 8 -0.65 9 -0.57 > 8.4 > 10 1 11 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 32 anion 5 3 10 13 14 15 rings 6 18 20 21 22 26 27 rings 6 19 23 24 25 28 29 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 001B69F600000001 > 82.163 > 50.81 > 10280341 67 18262231111471936125 10299344 5 9079114453992539799 10429389 143 18130786767411326537 10533779 47 16298384604679510017 11456790 92 17385728006244018749 11497681 19 10952057740322003073 12539745 222 11386360436286801463 12838862 33 17131826586888061258 13540713 5 15910823184555763751 13673619 4 9295287218800263047 14028597 1 17168133521573295256 14040221 304 16559031588660837540 14344974 52 18343579660610652701 14400156 350 18262807376050354628 14767858 380 16343708707939723983 15131766 46 18124596637765552364 15183329 4 18271255953876438745 15419008 145 17530955861095057116 15840311 113 18336550430106052102 1818759 1 11314307239282202808 18643901 69 10231756686982901961 20105231 36 11241962673485204136 20157964 124 18342465811174560006 2026 5 11603084069209730688 20511986 3 18059853987350100854 20982279 24 11170190891555179857 21150785 3 13830137199951258450 21267235 1 11025794301685420718 21403212 168 16877941633640903931 21781055 127 17313397677835656222 21792934 111 18341610396646508862 21792938 703 13254790291951074997 23576562 1 16772939445798899937 246663 6 11025794297374252108 24893992 56 17240773908830068289 25269216 80 15912747501839591333 2838139 119 18408888447465450853 306946 40 18202557384609148025 3178227 256 14129350584957918767 3633792 109 18201447930438147286 4093350 32 18187080620651386226 4516262 110 17561082545385776406 5385378 56 16588023472786229419 54039377 194 12396291553048898514 57035037 87 18342455954472314440 57527293 21 16660928911107763678 5758199 1 17167868539571356627 58260988 521 11963390739396053627 636775 72 18410013213675708229 636775 8 11455884785477576981 99344 41 18408324401678670903 9937071 3 12612745818508203600 > 620.96 32.16 2.49 1.5 21.44 0.91 -0.66 23.86 -5.24 -0.43 0.25 -2.09 -0.19 1.65 > 1305.803 > 353.4 > 2 5 10 $$$$