6000 -OEChem-04182400523D 86 92 0 1 0 0 0 0 0999 V2000 -2.0446 0.8839 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 3.4869 -0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 3.3341 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -2.2225 -0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -3.9278 1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -2.4779 -2.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -2.7391 -0.1960 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8851 2.7454 1.6946 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.0923 -1.4967 -0.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1507 -2.6006 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -0.1733 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 -1.3123 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -1.4902 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -0.0883 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 -4.0529 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -2.8577 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 0.9943 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -2.1983 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 1.1548 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 2.2212 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 2.3025 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -1.9505 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -3.0362 2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.0979 1.1484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9656 0.8395 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 3.1584 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 2.9145 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.5017 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 0.6624 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 1.6130 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 1.5858 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -3.6227 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 2.6992 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -3.3559 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -0.1480 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -1.2628 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 -0.4636 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 2.0559 2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 1.7405 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 2.0300 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 -1.4083 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 2.3018 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 2.5855 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 4.3137 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -2.3341 -3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -1.5930 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 -2.6364 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -3.4757 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4768 -1.1163 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7201 -1.4726 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 -1.8521 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -0.4575 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -4.0959 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -4.0977 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -4.8822 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -1.9284 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -3.0501 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -3.6896 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 1.2199 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -1.2941 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -3.2343 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 1.8070 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 3.4722 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 4.0660 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 3.4095 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 3.6145 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0776 1.0946 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8523 1.8587 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -4.2752 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 3.0656 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -0.0138 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 -0.6058 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 2.5848 3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 1.0186 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 2.0527 3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 1.3905 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 1.9138 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 2.3779 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 2.8880 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 4.5981 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0384 3.7973 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 5.2206 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -3.7135 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -1.5305 -3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -2.1309 -3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -3.2720 -3.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 44 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 34 1 0 0 0 0 5 83 1 0 0 0 0 6 41 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 18 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 19 2 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 59 1 0 0 0 0 20 21 2 0 0 0 0 22 28 1 0 0 0 0 22 60 1 0 0 0 0 23 32 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 25 29 1 0 0 0 0 25 35 2 0 0 0 0 26 33 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 29 30 1 0 0 0 0 29 37 2 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 37 41 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 42 1 0 0 0 0 39 76 1 0 0 0 0 40 43 2 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M CHG 1 7 1 M END > 6000 > 1 > 6 3 9 2 7 5 10 4 1 8 11 > 57 1 -0.17 10 0.5 11 -0.14 12 0.14 13 0.14 14 -0.14 15 0.5 16 0.5 17 0.08 18 -0.14 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.41 25 -0.14 26 0.14 27 0.27 28 0.08 29 -0.14 3 -0.53 30 0.14 31 0.08 32 -0.15 33 -0.14 34 0.08 35 -0.15 36 0.08 37 -0.15 38 0.27 39 -0.15 4 -0.17 40 -0.15 41 0.08 42 -0.15 43 -0.15 44 0.28 45 0.28 5 -0.53 59 0.15 6 -0.36 60 0.15 61 0.15 69 0.15 7 -1.01 70 0.45 71 0.15 72 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 83 0.45 9 0.65 > 4 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 8 cation 6 11 14 17 19 20 21 rings 6 18 22 23 28 32 34 rings 6 25 29 35 36 37 41 rings 6 31 33 39 40 42 43 rings 6 7 9 10 11 12 14 rings 6 8 24 25 27 29 30 rings > 45 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0000177000000006 > 193.7355 > 71.095 > 10439779 11 18261664986988043616 10581848 31 18337118950653811197 10864689 126 18193562155475168703 11093857 5 18261401069379092795 11112241 14 17702365429209028912 11331351 85 17397246253892149482 11513181 2 18272928353622303639 12128747 34 18201719574166242849 12925494 130 18338234856894072073 13402501 40 18337673143505557930 13617811 41 17822014190507994261 13636023 20 18272644671295951730 13811026 1 18411697694772951766 14040222 383 18407762529946189697 14114211 68 17536061894436599998 14340393 34 18059303174478476742 14725015 67 18048585212345077338 15001296 14 18268148656607160761 15274700 259 17098319915299479133 15324884 4 17908175353503381790 15351339 4 18335977593353901129 15361156 5 18191877926947149589 15406563 190 17024034740062007845 15927050 60 18410284788625544989 15968369 153 17908425006222546174 16067689 134 17622176663158495977 19301679 30 18119820363865711323 19319366 153 17533788091969726571 20642791 35 18338799983931227441 20764821 26 18187361030232834142 21033648 29 18127123298500874088 22393880 68 18410295774476895374 2747138 104 18115605862761078923 3383291 50 17971748032544971019 354706 132 18114189627116764468 392239 28 18410293588686285714 4073 2 18412261748454392480 469060 322 17240202140502102527 508180 173 18265630783849368578 508706 21 18188493591544490083 5265222 85 18191029108714580948 6371009 1 18044923804243511319 86090 222 18408611370303155554 > 880.9 15.3 6.05 2.03 1.55 0.65 -0.37 -6.93 0.36 2.89 1.32 -2.69 1.02 2.74 > 1937.975 > 473 > 2 5 10 $$$$