446155 -OEChem-09272321043D 56 58 0 1 0 0 0 0 0999 V2000 -3.5484 -3.5223 0.2903 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 4.5411 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 1.6400 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -0.8953 -1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -0.2964 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 0.8675 0.2167 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 2.1973 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 0.5191 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -0.2516 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 -0.8177 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -1.3294 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 1.5473 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.7035 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 2.2749 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.5163 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -0.3911 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -2.6099 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 3.3089 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5524 2.9799 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 2.2444 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 1.6286 -0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3615 -1.6707 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.7645 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -2.0583 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -1.6507 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 1.2860 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -2.7362 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -2.3286 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -2.8713 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0373 -0.0282 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 2.8920 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 1.7450 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 3.7690 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 2.5951 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 2.1958 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 1.8617 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 3.3212 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 1.7513 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 0.4307 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -3.4730 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 3.4305 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 3.7871 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 3.0020 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 2.0491 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.8224 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -1.8141 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -3.7498 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -1.9617 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -1.2323 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 2.0529 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 1.2562 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -3.1586 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -2.4327 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 4.7365 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 2.3373 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -1.7483 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 2 54 1 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 30 1 0 0 0 0 4 56 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 20 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END > 446155 > 1 > 1 33 20 39 6 26 35 13 24 43 23 40 10 27 44 30 36 38 17 4 16 21 31 37 12 8 42 25 9 3 14 32 15 5 28 18 2 45 34 29 41 11 7 22 19 > 39 1 -0.19 10 -0.05 12 -0.11 15 0.05 16 -0.15 17 -0.15 18 0.42 2 -0.68 20 -0.29 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.06 27 -0.15 28 -0.15 29 0.19 3 -0.68 30 0.66 32 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 52 0.15 53 0.15 54 0.4 55 0.4 56 0.5 6 0.05 7 0.26 8 -0.2 9 -0.15 > 8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 30 anion 3 7 13 14 hydrophobe 5 6 8 9 10 11 rings 6 15 24 25 27 28 29 rings 6 9 11 16 17 22 23 rings > 30 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 0006CECB00000001 > 69.9845 > 61.05 > 10119406 146 17976274439177170054 108634 29 18410577266712538118 11578080 2 17059189588486922978 12645989 146 18343301466151109135 12788726 201 18335417903254647154 13140716 1 18410566310698995280 13402501 40 18411702041743806143 140371 6 17902796593436150922 14251751 93 18124308307693326621 15081414 286 18337960115813813953 19591789 44 18266457607380242772 22393880 68 18118394056154478661 23559900 14 18412261749155174608 3178227 256 18048893895923965705 3380486 145 18265350566996856337 350125 39 18340208479759430180 392239 28 18337116657583542137 469060 322 16732975475242192975 563151 74 16844138257279380178 > 581.65 10.75 5.03 1.13 1.38 1.81 -0.21 -1.38 1.6 0.77 0.06 0.2 -0.13 1.19 > 1247.897 > 324.7 > 2 5 10 $$$$