37632 -OEChem-05042413293D 43 46 0 0 0 0 0 0 0999 V2000 1.2937 -4.4320 1.0959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 0.7674 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -0.5750 -0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 1.8747 1.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 2.2778 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.8873 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.4535 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 1.0104 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 1.9731 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -0.4939 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 0.0656 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 2.1253 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 0.7039 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 -1.6527 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -1.7372 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 0.5583 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -2.8784 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -2.9199 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 -1.5088 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 0.4232 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 -0.3419 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 1.3258 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -0.4778 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 1.1900 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 0.2882 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 0.6405 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -0.6569 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 3.1518 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 1.4752 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -1.7191 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -1.7928 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -3.7922 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 -2.2776 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 -1.0023 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -2.0342 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -0.0729 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7126 1.1151 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 0.9957 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 -0.9235 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 2.0274 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -1.1726 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 1.7850 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 0.1839 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 37632 > 0.6 > 1 10 6 3 9 4 5 2 8 7 > 33 1 -0.18 10 0.09 11 0.45 12 0.43 13 0.28 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 0.18 19 0.27 2 0.33 20 0.27 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 30 0.15 31 0.15 32 0.15 39 0.15 4 -0.7 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.34 7 -0.02 8 0.01 9 0.01 > 3.2 > 8 1 3 cation 1 4 acceptor 3 2 5 8 cation 3 2 6 9 cation 5 2 5 6 8 9 rings 6 16 21 22 23 24 25 rings 6 7 10 14 15 17 18 rings 7 2 4 7 9 10 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000930000000001 > 96.7028 > 43.171 > 10190108 129 18265638562409103665 10693767 8 18059843000528554111 10759866 29 18264485079694530919 108634 29 18341334508646829310 10906281 52 18056764453986041528 11796584 16 14836128788221830101 12035759 4 18053389799222791562 121448 382 18412267229101038112 12553582 1 18270947000131485023 12788726 201 18344148085629544480 13009979 54 17694212279721507474 13140716 1 18123731300580971203 133893 2 17533495630049499514 13540713 5 18123743159085940841 14114211 68 18188228519174691543 14787075 74 18343018938616720829 14790565 3 18410300245997228297 14931854 50 18411985732686258950 15163728 17 16806154437880097309 15463212 79 17895195567012255376 15475509 35 14188998047203590303 16752209 62 18410012139495307186 173720 79 17895179044019847266 17492 54 18187353364227946303 17909252 39 17560804269474568422 1813 80 12463568465812354354 19319366 153 18334846208859223767 19591789 44 18193271021608074299 19784866 140 18273214175316121373 20642791 178 17975973163772503114 20775438 99 17338406301210505407 21344244 181 18059586801128535654 221357 26 18202562895278762701 22182313 1 17979916338855405051 22393880 68 18267305318293010340 22907989 373 18052575250291068260 23366157 5 17825662249054390779 23557571 272 18048601714152558372 23559900 14 18341899653924904128 23566358 27 18121219771168153627 25147074 1 18195808458020832923 2748010 2 17907007731544669539 2838139 119 16515396378589984748 2871803 45 18342170068448178589 3759504 43 17749674094268021722 404807 78 17460313494058959619 4409770 3 18116445923429535442 469060 322 17824571731346095459 484989 97 17972883841521691267 513202 73 10878900648032240724 56616090 284 18202007629084825596 59755656 520 18187361065073062590 9709674 26 18130521773031089812 9981440 41 18333448733800727338 > 491.45 9.66 3.71 1.44 0.51 3.64 -0.3 -2.52 -6.31 0.28 1.94 -0.49 0.07 -0.62 > 1073.301 > 269 > 2 5 10 $$$$