17586128 -OEChem-03282408043D 39 40 0 0 0 0 0 0 0999 V2000 -2.8576 1.8371 -0.2308 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -2.0469 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -0.2129 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -2.9333 0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0975 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 2.0001 1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 0.7407 0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 1.7079 -0.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -0.4841 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -0.6957 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 0.8481 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 0.4827 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -1.5693 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 1.4807 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -1.9746 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 1.5778 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 1.9855 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 0.1315 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 1.9040 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 -0.9716 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -2.0638 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 -1.5504 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -3.2908 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 -2.3961 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 -1.2307 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 -1.9554 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 2.5748 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 1.1641 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 1.1892 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -0.0727 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 1.9861 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 2.1594 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 1.6317 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -0.9891 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0960 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6457 -1.9818 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -3.5203 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -4.0921 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 -3.1899 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 17586128 > 1 > 1 73 51 59 77 34 52 56 35 79 7 42 63 24 28 32 13 48 75 23 16 67 15 21 53 29 6 46 36 2 70 54 50 74 31 14 72 8 66 3 22 55 78 68 9 71 64 38 12 60 5 39 65 20 69 44 4 17 61 57 19 45 11 58 10 30 33 62 40 43 26 37 49 47 18 25 76 27 41 > 28 1 -0.08 10 -0.09 11 -0.14 12 0.1 13 0.18 14 0.18 15 0.81 16 0.48 17 0.63 18 -0.04 19 0.63 2 -0.43 20 -0.15 21 -0.15 22 -0.01 23 0.28 3 -0.28 30 0.37 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.49 8 -0.73 9 -0.18 > 8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 3 18 20 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 010C57D000000001 > 35.3938 > 40.598 > 10693767 8 17769917294001935015 10759866 29 18188786070981547204 107951 10 17385448713215754955 11112241 14 16986846147184625050 11458722 379 18409731725074759935 12555020 224 18409442562396779109 12788726 201 18201168658995865744 13135754 10 16154859983708310057 13402501 40 18341612594672875358 13533116 47 17988082317521132745 14347332 77 18271521013894573151 14790565 3 17692256236115138769 14866123 147 17911247121937927249 14931854 50 18265342711770866254 15099037 51 18409446968927761981 15163728 17 16444722993183654295 15183329 4 18409731733796979293 15196674 1 18410294726383140116 15352361 1 18412546505196774998 15420108 30 16980703970485324113 17093844 170 18411414008415383584 17859628 97 18334856082687791835 19591789 44 18410292523413258651 20403669 9 18341898484923367622 20645477 70 17632025268017581596 20715895 44 18262236595184174309 20832881 197 18131069307782740681 21279426 13 18410572847428314245 21315764 371 15338830976129073830 21521239 73 18130488822110489183 21781051 124 17895771689915522323 23559900 14 18340766043956055984 3004659 81 18261114063217461276 3014063 31 18339644425999218982 3298306 158 18338229363066177391 340366 18 17967537878047032860 3680242 22 18263648363977903698 5104073 3 18271812358257737521 5309563 4 16967461963320068114 59755656 215 18264763277917526805 6138700 20 18339079280985304031 6433294 58 18340209704125335136 8988823 20 17131821071781184104 9709674 26 18195522812720691153 > 437.87 11.65 3.61 0.93 2.81 1.07 -0.05 2.18 2.19 -0.24 -0.49 0.6 -0.12 0.79 > 913.611 > 250.3 > 2 5 10 $$$$