53760791 -OEChem-05231316583D 56 59 0 1 0 0 0 0 0999 V2000 -5.5513 -0.8837 -0.4944 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -0.4196 0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 -0.7688 -1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6430 -1.2304 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 0.2733 -1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 -2.1136 -1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 1.0276 -0.3551 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7970 0.0691 0.5001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4423 1.2762 0.2469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1983 -0.0989 0.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6571 0.0801 0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0881 -1.2905 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -1.1674 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.0913 -0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8747 2.2128 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 2.3056 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 1.5727 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 1.1046 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 2.4619 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 0.5570 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -1.2440 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 0.5863 2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 -1.6769 -0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3605 0.8276 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 -0.5634 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -2.9888 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 0.5633 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 1.6960 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.4671 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -1.7241 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -2.0011 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -0.9517 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -2.1524 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -0.4975 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 2.7630 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 2.9211 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 3.2827 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 2.0028 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 2.0884 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 1.6526 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 2.9367 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 3.1417 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -0.1712 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 0.6930 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 1.5100 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -1.1053 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -2.0515 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -0.1856 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 1.4732 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 0.8506 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -1.8225 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 1.5814 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6378 -2.8839 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -3.3147 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -3.7830 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5226 -1.5344 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 14 1 0 0 0 0 3 25 2 0 0 0 0 4 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 53760791 > 0.8 > 1 2 3 > 15 1 1.67 11 0.14 14 0.28 18 -0.28 19 0.14 2 -0.46 23 0.06 24 -0.14 25 0.49 3 -0.57 4 -0.68 5 -0.65 52 0.15 56 0.5 6 -0.65 > 3.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 7 8 14 15 17 rings 6 11 18 21 23 24 25 rings 6 7 8 9 10 12 13 rings 6 9 10 11 16 18 19 rings > 26 > 6 > 1 > 0 > 0 > 0 > 1 > 5 > 0334531700000001 > 76.8761 > 45.847 > 10366900 7 17675928694015156329 10498660 4 15647062564159567580 10693767 8 18339350899202461799 11578080 2 17128727196073001594 11961588 58 16515975843072083052 12011746 2 17967817158226616548 12166972 35 18202286917802311793 12236239 1 18131358539944842649 12422481 6 13326858820600860417 12633257 1 13973674044599921292 12916754 54 18413107238715235921 13533116 47 18060421356270702512 13782708 43 17847056679884003151 14251764 30 17560251202340914454 14347332 77 18411134693337724383 14528608 73 17822007614384977399 14739800 52 12035721063493417406 14931854 50 18114192891466378662 15142383 8 15482680043693934929 15163728 17 14852428941014204935 15183329 4 18409165489898644805 15196674 1 18334292037417444029 16752209 62 18114457877346182456 17349148 13 17917999381857628839 18222031 100 18411696582254862608 19784866 240 17989495108036634237 200 152 18412824707630186137 20645477 70 18334855047853829028 20775438 99 17979613951789178583 20871999 31 18114752546773344184 21150785 3 15068626024158483035 21267235 1 18408611361238317577 21279426 13 18187918457528440549 21637258 2 17275096237415605295 21756936 100 8356526390766938970 221357 26 18335421248823024444 22393880 68 18041268873095469237 23522609 53 18124910964588725209 23559900 14 18336826501887361729 23569914 152 17543318603019484847 2838139 119 13262396691469033591 2871803 45 18113897165007288689 3004659 81 18334573555322345517 3286 77 17704066270633248792 3472631 163 11314316056860448794 34797466 226 15430327927130012623 4340502 62 17274531127399608642 46194498 28 18040719199091662692 463206 1 18059848523603223935 465052 167 18272375282066743423 5104073 3 17846777369127477481 58807428 26 12103845635846381732 59755656 215 18260264140523663431 960060 61 18040437685380832268 9709674 26 18333452070663060192 > 509.57 13.24 2.48 1.46 11.78 0.07 0.57 7.44 -5.12 -1.36 -0.55 -0.55 0.04 0.35 > 1072.954 > 291.1 > 2 5 10 $$$$