69850765 -OEChem-05052423093D 64 67 0 0 0 0 0 0 0999 V2000 -2.5413 -2.1122 -1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 -2.1599 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 1.2801 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 0.7164 0.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -1.0631 0.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0362 -0.1572 0.7994 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 1.4846 2.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 3.3905 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 2.3644 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 2.7539 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 1.8085 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 2.1911 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 3.9092 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 0.3016 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 -1.0280 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 -1.9939 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 -0.2510 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -1.4441 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -1.6063 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0211 0.2010 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.3420 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -0.8713 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -2.0874 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -1.8918 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -1.1462 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -2.3624 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 -2.3069 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -1.8793 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -0.4277 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 0.5372 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 1.8649 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 1.1443 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 2.1828 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 4.2426 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.5364 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 2.8217 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 3.4935 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 1.9473 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 1.0225 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 2.5937 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 3.0076 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 1.6634 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 4.3810 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 4.6566 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 3.0987 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 -3.0513 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1533 -2.3507 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3336 -0.2072 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0737 1.2930 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7243 -0.1274 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -0.5225 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -0.2884 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -2.4906 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -0.7761 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -2.9703 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -3.3601 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -1.6902 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -2.4861 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 -2.0701 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 0.2791 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 2.6505 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 3.2169 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 2.3210 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.7221 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 29 2 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 7 63 1 0 0 0 0 7 64 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 33 62 1 0 0 0 0 M END > 69850765 > 1.2 > 1 31 38 84 77 83 51 20 22 2 46 32 53 19 4 55 81 44 24 42 73 5 62 43 66 47 12 30 8 74 36 45 37 48 63 26 60 9 69 71 25 52 57 21 54 76 86 18 61 70 64 80 59 78 35 28 33 11 56 7 49 72 27 79 13 14 85 6 40 58 41 34 50 67 3 82 16 15 29 17 65 23 75 68 39 10 > 41 1 -0.57 11 0.37 12 0.37 14 0.41 15 0.09 16 -0.15 17 0.17 18 0.54 19 -0.15 2 -0.36 20 0.14 21 0.12 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.14 29 0.17 3 -0.84 30 -0.15 31 -0.15 32 0.41 33 -0.15 4 -0.62 46 0.15 47 0.15 5 -0.55 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.4 64 0.4 7 -0.9 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 6 21 22 23 24 25 26 rings 6 3 8 9 10 11 12 rings 6 4 14 15 16 17 19 rings 6 6 29 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 42 > 0429D68D00000001 > 118.9304 > 60.898 > 10290309 65 18262230011727932899 10838868 160 18127965511655490312 11991303 11 17060335244943069758 12664476 115 18410857638520749470 13561361 72 18334289839285875332 14394314 77 18337401461097532581 14415361 192 17022890255456888429 15001296 14 17969503899817659540 15183329 4 17060347335634287338 15276724 80 18340491075463798199 15351334 14 16199283538814550960 15419008 145 18262507093358502626 15961568 22 18407761439109048452 15968369 153 18343015627561049328 18393751 57 18341057337502441839 19611394 137 17970644089033321395 21792965 2 17391914047355072651 34797466 226 18130795529477192790 3552219 110 18059308599702017913 3918712 181 18335701689335648340 44317340 157 18202563965147722886 469060 322 16878229662500065589 497634 4 18059300855258882105 > 642.48 19.98 3.96 1.49 6.4 2.69 0.23 0.82 2.74 0.53 -0.93 1.65 0.47 1.02 > 1374.12 > 353.6 > 2 5 10 $$$$