60193568 -OEChem-04262413283D 81 85 0 1 0 0 0 0 0999 V2000 0.2375 -1.1063 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -0.5322 2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 -2.8792 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -0.4680 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -1.8025 0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -1.8964 0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 0.8687 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -1.6935 -1.6035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -2.8626 -1.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1733 -1.8668 -1.1096 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7304 -2.1400 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -3.0826 1.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1772 -2.5849 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -3.6700 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 0.5492 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 -0.6396 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 1.6107 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 2.5736 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 0.1508 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 1.6566 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 2.0783 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 0.9651 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -3.0264 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -3.2059 2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 0.1093 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 3.8203 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 2.4116 2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 2.7666 -2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 1.0272 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -1.0791 -2.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -1.3653 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 4.5200 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 3.9992 -2.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 2.4684 3.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 1.7739 3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3409 -0.1044 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -0.8501 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 1.0033 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6635 -0.4880 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 1.3652 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6482 0.6197 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8816 1.0062 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -3.5767 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -1.1879 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -2.7362 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.2139 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -3.9608 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -2.9881 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -3.4164 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -3.0095 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 -4.3500 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -4.2972 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 0.0234 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.7000 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -2.2093 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -3.9629 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -2.5167 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -4.2139 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -3.0536 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 0.8056 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -0.5465 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 -0.4598 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 4.2397 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 2.9538 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 2.3677 -2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 0.4944 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.6704 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.0335 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -0.0639 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 5.4804 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 4.5585 -3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 3.0508 4.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 1.8139 4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -2.8679 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5279 -1.7134 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 1.5872 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5686 -1.0758 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 2.2311 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6349 1.4879 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4929 0.1281 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4795 1.7001 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 74 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 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 13 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 23 1 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 13 48 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 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 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 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 34 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60193568 > 1 > 2 19 52 61 58 37 16 56 31 71 74 15 60 69 78 3 1 20 28 11 66 45 70 22 46 24 35 63 42 26 68 73 5 21 17 53 34 36 7 33 44 67 43 47 64 9 38 65 14 13 4 39 32 62 75 8 18 77 27 41 25 72 12 6 40 30 48 10 51 57 55 50 76 29 79 54 59 23 49 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B2000000002 > 135.709 > 50.837 > 10673678 19 18339374066503216461 10675989 125 17988641947222702609 10721379 63 18335146405592498844 11445158 3 18335408033578265007 11578080 2 17241628258422293074 11966995 178 16917355845064578745 1200032 147 17605842640728317612 12522641 24 17676203538342901931 13636023 51 18114464543594640751 14040222 75 17059777694264555497 14537116 161 17346609586536892701 14747281 78 17096104570445385380 15183329 4 17917711301991558353 15264996 154 18201727223777440767 17809404 112 13685726320799763165 19309040 13 16665170924860578124 244849 19 17096105665498223057 25223398 141 18270672049021258753 3552219 110 18269824338814944938 484985 159 12959890175081012124 57527295 17 17842830294673141590 57527452 28 18412816985510817632 > 820.05 15.5 5.14 3.28 42.87 0.91 -1.32 0.85 0.49 -8.58 1.81 -2.27 1.56 -5.14 > 1771.902 > 449.7 > 2 5 10 $$$$