69850070 -OEChem-04252413303D 62 65 0 0 0 0 0 0 0999 V2000 -2.2645 -2.0352 -1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -2.0610 0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 1.2698 -0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 0.6431 0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -1.0705 0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 -0.0429 1.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 3.4334 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 2.7252 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 2.4573 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 2.1301 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 1.8688 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 3.9846 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 0.2663 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -1.0478 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 -2.0389 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4499 -0.3477 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -1.4230 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 -1.6905 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8501 0.0624 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -1.3224 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -0.8882 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -2.0048 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -1.8190 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -1.1366 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -2.2530 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -2.1328 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 -1.6826 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1408 -0.2494 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 0.7638 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 2.0731 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 1.2427 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3607 2.3256 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 4.2771 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 3.4276 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 1.9255 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 1.6413 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 2.9654 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 2.9310 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 1.5540 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 1.1186 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 2.6493 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 3.1837 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 4.6965 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 4.5070 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 -3.0858 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9249 -2.4547 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1819 -0.3991 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9254 1.1488 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5248 -0.2394 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -0.5765 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -0.3545 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -2.3771 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -0.7951 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -2.8125 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -3.1707 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -1.4882 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 -2.3166 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 -1.8164 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 0.5564 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 2.8952 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 1.3860 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 3.3382 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 28 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 69850070 > 1.2 > 1 25 54 44 24 14 47 50 61 35 23 46 4 15 62 55 28 16 56 3 32 64 10 43 41 45 17 20 33 34 63 19 26 11 40 27 49 53 36 58 57 8 18 39 13 42 30 60 59 21 6 48 9 38 52 5 37 2 12 29 7 22 31 51 > 39 1 -0.57 10 0.37 11 0.37 13 0.41 14 0.09 15 -0.15 16 0.17 17 0.54 18 -0.15 19 0.14 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.14 28 0.17 29 -0.15 3 -0.84 30 -0.15 31 0.16 32 -0.15 4 -0.62 45 0.15 46 0.15 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 6 20 21 22 23 24 25 rings 6 3 7 8 9 10 11 rings 6 4 13 14 15 16 18 rings 6 6 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0429D3D600000001 > 109.7847 > 50.748 > 10290309 65 18262791862106429487 10670039 82 18335989701563150700 10838868 160 18128526266943952976 11101153 10 18410013229947683524 12664476 115 18410856543362046278 14394314 77 18410301289542626525 14415361 192 17023168431819646364 15001296 14 18042686290034943260 15183329 4 17060064765477826474 15276724 80 18341052930084436438 15419008 145 18263068948148030568 15685185 35 17606975164044241644 15961568 22 18408604768928066876 18393751 57 18341338816668631359 19611394 137 18043261338705633339 21315764 268 18337107865943716830 23516275 100 18264767835021272604 249057 3 10663807577388639731 34797466 226 18130794434329084550 3552219 110 18059870454370200481 44317340 157 18273493460302973406 46194498 28 18130230355084062190 469060 322 16950566532243587253 497634 4 18059862709884912161 6176135 31 18051399962888501288 > 626.88 19.47 3.99 1.33 9.17 3.17 0.03 0.08 1.5 0.7 -0.73 0.79 0.23 0.45 > 1340.369 > 344.9 > 2 5 10 $$$$