60184551 -OEChem-05092413293D 81 86 0 1 0 0 0 0 0999 V2000 0.4697 -0.3301 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 1.3462 2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 2.8702 3.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 -1.3287 1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 -2.5381 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 0.0215 2.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 1.8966 -0.6724 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2301 -1.7649 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -0.4283 0.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4595 0.4625 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0245 -1.0065 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 1.0544 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 0.7942 3.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8800 -1.6006 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.4637 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.3699 1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 -0.1413 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 0.3352 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 1.1622 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -1.2936 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 1.4032 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -2.2945 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 2.2581 2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 0.6621 4.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 2.0283 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 3.2200 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -2.4703 2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 2.1989 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 -1.5818 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 2.6935 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -3.5729 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 0.7988 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 3.4714 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 -2.8562 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 3.7188 -2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -3.8355 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9346 0.3688 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0459 0.0930 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 -0.7636 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 -1.0507 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 -1.4543 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8930 -2.4522 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 0.1828 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 1.2648 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -1.6342 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -1.6676 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 0.2360 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 1.6435 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 0.3723 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -2.1905 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -1.2808 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -2.2721 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 0.7104 -3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -0.4324 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 2.8336 3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 2.3457 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 1.1542 4.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -0.3923 4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.1095 5.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 2.2808 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 2.8582 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 3.8061 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 3.7774 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 3.1805 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -3.0317 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -1.7645 3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -3.1492 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 2.0244 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.8286 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 2.9109 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -4.3428 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 4.2676 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -3.0824 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 4.7092 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -4.8193 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 3.7911 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 0.9020 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 0.4292 -3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1818 -1.5981 -3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9261 -2.3668 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -3.3738 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60184551 > 1 > 1 14 7 45 69 9 53 66 59 61 51 41 56 34 50 72 25 70 26 60 63 68 76 65 30 16 52 3 57 43 33 38 44 67 40 5 11 54 32 49 21 71 8 64 23 2 4 22 62 39 55 18 48 28 58 24 13 27 75 74 15 31 46 37 17 29 6 12 47 19 73 10 20 35 42 36 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039657E700000001 > 128.6561 > 66.219 > 10169797 241 17676214592850100648 10940486 97 15802109916803434978 12166972 35 18271814479797527478 12422481 6 14404898042621697679 12633046 712 18129671914756838499 13761468 95 14790304648121936076 13782708 43 18202557368088824407 14068700 675 18130228134443642510 15001296 14 17676759955666883789 15799311 1 17489310849497945879 17909252 39 18114474408617191319 19311894 1 17974288716433696052 20775438 99 18042123326642816730 22393880 68 17095511878143580317 23559900 14 18335416838028742509 25222932 49 16771801468311789140 25223398 141 17201650943175318193 42767 28 17675923184210055151 46194498 28 18408042909933145414 513532 50 18040712580784208542 57527295 17 17605283882830911196 57527358 35 18339086990488998292 86090 222 16588310539805168325 > 820.05 14.38 4.31 3.67 23.33 0.85 -4.36 -12.09 8.22 -4.73 1.49 -1.41 0.85 0.52 > 1792.33 > 446 > 2 5 10 $$$$