58716083 -OEChem-05112403533D 46 46 0 1 0 0 0 0 0999 V2000 -2.4018 -0.9046 0.0366 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.1210 -0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -2.1312 -0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -0.9236 1.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -2.4511 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3258 -0.9371 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -0.1497 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 1.2383 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 1.0516 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 2.1134 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.3364 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 1.6923 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 1.8389 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -3.1635 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -2.8905 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 3.0685 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 2.9138 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 1.2714 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 1.4281 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -2.8495 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 -2.8154 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 1.6120 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -0.9185 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 2.7814 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 2.9197 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -2.9732 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -4.2468 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -2.8868 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 -3.9156 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -2.2417 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 2.5092 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 3.6447 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 3.7846 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 3.4848 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 2.2457 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 3.6283 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 0.2045 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 1.4728 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 1.8309 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 0.3687 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 1.9933 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 1.7382 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -3.0571 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -3.4818 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -1.8115 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 -0.1835 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 46 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 58716083 > 0.8 > 1 5 20 19 17 15 18 21 13 14 3 2 22 11 16 8 9 7 12 6 4 10 > 16 1 1.49 10 0.14 11 -0.15 12 0.14 13 -0.15 2 -0.68 23 0.15 25 0.15 3 -0.65 4 -0.65 46 0.5 5 0.14 6 -0.14 7 -0.01 8 -0.14 9 -0.14 > 5 > 9 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 10 16 17 hydrophobe 3 12 18 19 hydrophobe 4 1 2 3 4 anion 6 6 7 8 9 11 13 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 037FEFB300000001 > 65.0367 > 45.728 > 10382601 240 18194711257059400419 108231 29 17981047736468222145 10967382 1 18411698807211419645 1100329 8 17691686005943996915 11132069 177 18057890332043149928 11578080 2 16952255309200333047 11680986 33 18121496860576754984 12553582 1 17905612451589877148 12788726 201 18123475140205241296 13140716 1 17836087049947348248 14022347 108 17903656407540078870 14178342 30 18340489976126822032 14181834 199 17974848359140453676 14223421 5 18263934249869787043 14614273 12 18334853896728948677 14790565 3 18121522377316018849 15042514 8 18122908887284832298 15309172 13 18338804540495850760 15490181 7 18413105069888321350 16752209 62 18337382846545052692 16945 1 18129389365610587436 17980427 23 17694188133372657518 18785283 64 17543937614722610057 193761 8 18266740181910753301 19591789 44 18339938042959115382 20028762 73 17480316998532815631 20510252 161 18270964669094749688 20511035 2 18123733284518420138 20600515 1 17979621665529264976 20645476 183 17534068742232880334 20905425 154 18412544292814188887 21421861 104 18188212001020270995 21501502 16 18267304223049813193 21524375 3 18410579474584093572 2334 1 18411987948868569780 23366157 5 17896606076847472666 23388829 49 18266434590877792194 23402539 116 18198896110026017844 23419403 2 17031322187324168260 23558518 356 18336559226156654936 2748010 2 18340212890579839772 283562 15 18339365278546753145 3084891 72 18267017456768449894 3178227 256 17831304166188655371 350125 39 18339653217512294280 352729 6 18192719066664948270 43471831 8 18407759248575331722 589210 1 18266743484814456865 59554788 191 17977646633692587631 7364860 26 18053943957356967868 81228 2 18052545653544856416 > 397.83 5.12 4.38 1.4 1.12 1.4 -0.17 -2.99 -0.19 0.54 0 0.28 0.32 -0.85 > 799.234 > 237.3 > 2 5 10 $$$$