56840724 -OEChem-05102411163D 47 50 0 1 0 0 0 0 0999 V2000 -3.5893 2.3023 -1.3040 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 1.9289 -1.9420 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 0.2796 -1.7703 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 2.1938 -1.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -2.2104 0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -3.9759 0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -4.0115 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 1.0287 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 -0.4761 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 1.8163 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.0049 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -0.3714 -0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1342 -0.8743 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 1.4036 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -1.8396 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 1.4316 1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 1.3493 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -2.6748 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.3960 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -2.7478 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 1.2478 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 0.2369 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -2.5236 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 1.9404 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 1.4343 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 0.9297 2.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 1.7814 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -1.0376 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -0.7954 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 1.6714 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 2.8887 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -0.1619 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 2.4995 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 0.8765 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 1.2398 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 2.4170 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 1.0870 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 0.7918 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -4.7965 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -4.7904 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 -0.4204 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -3.1984 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 -1.5092 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 -2.7127 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 2.6091 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 0.8060 3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 2.3206 3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 20 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 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 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 56840724 > 0.8 > 1 2 > 30 1 -0.34 10 0.06 11 -0.12 12 0.42 13 0.03 14 0.49 15 -0.12 18 0.49 19 -0.14 2 -0.34 20 -0.04 21 -0.14 22 -0.15 23 0.14 24 -0.15 25 1.16 26 -0.15 27 -0.15 3 -0.34 39 0.4 4 -0.57 40 0.4 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.14 > 3.2 > 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 18 cation 3 8 16 17 hydrophobe 5 6 7 15 18 20 rings 6 19 21 22 24 26 27 rings 6 5 11 12 13 15 18 rings 6 8 9 10 11 13 14 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 34 > 0363521400000001 > 86.2066 > 47.501 > 10165383 225 17833878994254162292 11370993 70 18338781369163145588 11582403 64 16880159288237642045 11640471 11 17486781774626227209 11725454 13 17096911482972411037 121448 382 18201428194751704985 12156800 1 17615640380004724131 12160290 23 18122365702623259742 12173636 292 18200890490790311545 12422481 6 18190204385036157267 12788726 201 17838921547551854560 13140716 1 18337397019937363514 13583140 156 16660359307669550412 14142880 1 18340497745695779841 14787075 74 17918275368235413657 14955137 171 17265004708726268219 16752209 62 18193265511027727414 16945 1 18047744086023804662 17138139 8 17843088581263722879 18219364 16 18263657168602474104 19765921 60 17773887401980198193 19930381 70 17974839571874723525 20510252 161 18198339765679621490 20600515 1 17619925288366425902 20642791 239 16601268524444896191 20775438 99 15752568731981576430 21033648 29 18411415082068401016 21330990 113 16613343378543073649 21756936 100 17631752490523381040 22907989 373 18125446564279446580 23419403 2 17270586212264205745 23558518 356 18200050511246483950 23559900 14 18272940428040767100 238 59 17974561395131942711 2748010 2 18262534593106054118 283562 15 18125160682930384786 3027735 51 18340768259731789686 350125 39 18339655494040451890 35225 105 17339612340974855377 3886686 26 18122874643964704810 4340502 62 18128840589692756801 460360 51 18334303054794788734 469060 322 18189063160438069147 474 4 18127416639691560025 495365 180 18120641449147173180 57527295 17 16524975045287746471 57527585 21 16772120360759661736 59755656 520 18200894906195864096 81228 2 18123207949883542778 > 513.01 6.43 3.99 1.94 7.08 4.26 -0.83 -3.63 0.36 -2.55 -0.16 -1.66 -1.78 -0.5 > 1137.93 > 277.4 > 2 5 10 $$$$