54663811 -OEChem-05052420413D 70 74 0 1 0 0 0 0 0999 V2000 -4.8286 3.5507 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 0.2814 1.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -4.7331 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 1.9124 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 -0.5472 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 0.3085 -0.5527 N 0 0 1 0 0 0 0 0 0 0 0 0 0.8216 1.4742 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 0.1764 0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 2.4897 -0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1917 1.2086 -1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6796 2.4991 0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2822 1.1452 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1579 2.3166 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 0.8361 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -0.8308 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 3.6582 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0216 -1.9888 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 0.4982 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 0.0654 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 1.3425 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 -2.4507 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 -3.1687 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 0.4388 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 -0.1421 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -3.6858 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -4.3638 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 0.4512 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 -0.4573 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 0.1804 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -1.1206 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 1.2370 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 -1.3651 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 0.9926 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0840 -0.3084 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7690 -1.9009 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 3.3747 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 1.4190 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 2.6084 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 1.2918 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 3.2687 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 1.7881 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 -0.5492 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -1.1969 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 3.6410 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 4.6173 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -1.7118 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -0.4188 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -2.7042 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -1.6655 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -2.8813 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 -3.4603 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 -0.7975 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3408 4.2966 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -4.0558 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 -3.4562 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -4.1512 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -5.2245 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0741 0.1215 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0289 1.5218 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 -0.0968 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 -1.4169 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 -0.6303 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 0.1960 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -1.9563 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 2.2567 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 -2.3987 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3553 1.8194 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8453 -1.9066 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6052 -2.5340 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 -2.2952 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 53 1 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 20 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 52 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 54663811 > 1 > 3 5 18 12 1 8 17 11 9 15 10 13 4 2 14 19 7 16 6 > 37 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.27 16 0.28 18 0.57 19 -0.15 2 -0.57 20 0.62 23 -0.01 24 -0.15 25 0.28 26 0.28 27 0.3 28 0.3 29 0.03 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.57 47 0.15 5 -0.36 52 0.15 53 0.4 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.47 8 -0.66 > 9 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 29 30 31 32 33 34 rings 6 3 17 21 22 25 26 rings 6 7 14 19 20 23 24 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03421A8300000003 > 114.2842 > 61.373 > 10 15 18272370867531738428 11387372 6 18259991487003993371 12633257 1 18131079246215523249 13140716 1 18126295366203200549 14394314 77 18409731729707746793 14659021 117 18335694004926226281 14705955 166 17345763984110417913 14844126 61 18270960249562898095 14856354 85 18341897398549914772 14866123 147 18410294748549709643 15361156 5 18337676441919264964 15799311 1 18337403686179910670 18603816 31 18040150725800009026 19611394 137 18202001019863601216 21033648 29 18127427669753742565 21133410 52 16039415940080130556 22122407 14 15626232346103846323 23516275 137 17900841357273644546 23559900 14 18267292304394689224 2838139 119 9799694814268011710 3383291 50 18409454678595103259 397830 11 18200301226495368888 4073 2 18410008837250953690 4616759 239 17988631966461973122 484985 159 18335976558325480239 5080951 261 17988914592194487199 5104073 3 17988076816000485480 5364581 5 18200020897879709592 563151 74 15912787028138895943 68570916 9 18333733546769016060 9896288 288 18337116644741137409 999808 66 17968106312784214129 > 675.99 18.44 4.54 1.42 39.28 3.8 0.01 5.79 -6.11 -7.98 -0.2 -1.08 0.31 -0.77 > 1456.916 > 375.1 > 2 5 10 $$$$