53855231 -OEChem-05132419003D 53 53 0 1 0 0 0 0 0999 V2000 4.0880 -0.3899 1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 2.4696 1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 4.2923 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 0.3087 0.7136 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6964 -0.9292 0.1547 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4475 1.6548 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -2.1502 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 2.0879 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -2.4411 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -3.7011 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -3.3949 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -2.6736 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 -2.3956 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 2.1125 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -1.6458 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 -1.3293 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 -0.4768 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 0.8383 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 1.6752 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 3.0907 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 2.9975 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 0.2656 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -0.8092 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.3847 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 1.6915 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -2.8634 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 3.0830 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 1.4014 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -1.7351 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -4.2341 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -4.3730 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.7831 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -4.3364 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.7184 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 -3.2826 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -1.8073 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -3.3395 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -2.2705 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -0.7348 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 1.1129 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 2.4213 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 -2.2658 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 -0.8112 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 -0.2603 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 -1.0333 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 0.6536 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 1.4086 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 1.8747 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 1.1177 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 2.8344 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 3.5929 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 3.5807 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 3.0986 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 20 1 0 0 0 0 2 53 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 2 3 0 0 0 7 26 1 0 0 0 0 8 14 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 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 53855231 > 1.4 > 3 20 60 37 4 85 32 63 21 11 30 50 42 23 28 13 97 74 41 80 84 69 1 25 24 9 58 91 65 77 33 44 5 76 7 90 18 15 98 94 53 22 26 79 43 46 92 81 49 45 93 40 14 36 16 55 61 6 71 89 78 83 47 35 67 95 62 34 10 52 8 87 2 96 88 12 19 66 72 70 17 56 64 86 27 29 68 75 38 82 31 51 73 48 54 57 39 59 > 16 1 -0.3 10 0.14 14 0.06 2 -0.65 20 0.66 22 0.1 23 0.1 26 0.15 29 0.15 3 -0.57 4 -0.05 5 0.09 53 0.5 6 0.09 7 -0.19 9 -0.29 > 14.6 > 5 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 20 anion > 21 > 0 > 2 > 0 > 1 > 0 > 1 > 1 > 0335C3FF00000003 > 6.6438 > 25.43 > 12038231 1 17474393469825943869 12100795 323 18335980977730250669 12978246 48 18266742557164837787 13122387 1 18194970647171602729 13402501 40 18265048037931996711 14251757 17 18190743038127274521 14251764 38 18335419041652679719 15003188 8 18270663325678254178 17093844 170 18049715227025455848 17921350 177 18042106717971887266 20567600 299 18343578517152449777 20621476 13 18339359647992106751 21475661 188 18262235521764603575 22113638 7 18342171210856491314 238918 7 18124856998387278874 3014063 31 17762897667296193383 325973 47 18410573938155367413 445580 102 18410581699403325209 508706 21 18114742625710029717 6433294 58 18337111279725844301 > 414.56 8.91 5.84 1.33 5.86 1.28 -0.06 1.36 -1.25 -0.92 1.62 0.29 -0.21 1.82 > 783.876 > 256.1 > 2 5 10 $$$$