14373 -OEChem-05102421133D 41 42 0 1 0 0 0 0 0999 V2000 -0.3752 0.3573 -2.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 -0.6332 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 0.4252 0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3456 -0.6158 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -1.9670 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 -1.9817 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -2.8704 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 1.7920 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 0.2745 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 2.9540 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 0.0174 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 4.2979 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.5142 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -0.7094 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.2728 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -0.9508 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 -0.4599 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -0.7172 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 0.3072 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 0.1705 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -0.5176 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -2.0679 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -2.2481 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -1.9279 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -2.3722 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -3.7310 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 -3.2510 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 1.8970 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 1.8935 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 2.9096 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 2.8939 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 4.4058 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 5.1133 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 4.4098 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 1.1120 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 -1.1027 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 0.6676 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 -1.5224 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -1.6681 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 0.0874 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.7788 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 14373 > 0.8 > 1 12 20 16 24 14 6 13 21 10 22 4 15 9 17 5 18 23 11 19 8 3 7 2 > 17 1 -0.57 11 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.14 2 -0.81 3 0.33 35 0.15 36 0.15 37 0.15 38 0.15 4 0.27 5 0.27 9 0.42 > 6 > 5 1 1 acceptor 1 12 hydrophobe 1 2 cation 5 2 4 5 6 7 rings 6 11 13 14 15 16 17 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000382500000001 > 37.9206 > 25.371 > 10366900 7 18131060528890283502 11046707 91 18040430005911170186 11357001 24 18410290281234510961 11578080 2 17605818425665519965 11646440 116 18270975570554989193 12173636 292 18122060905694349213 12251169 10 17346041180977895239 12363563 72 18336833116374504483 12500047 106 18122627150288379092 12532896 13 17908701731018473773 12553582 1 18266759028491460087 12633257 1 17988936599127149691 12788726 201 18261692427059402065 12824470 246 17822280280378613010 13140716 1 18337677511371370449 13294875 104 16973913325988254680 13583140 156 17987215782489816290 136203 1 18338238167796782249 13675066 3 17917701367616144978 14081887 123 18412259510770552658 14178342 30 18263079921093476842 14289901 80 18335143072987592344 14787075 74 17753886418314878456 15653759 3 18273216387271920394 15885798 251 18338524131140638427 16752209 62 18041267812523383375 16945 1 18338806623612953157 17780758 139 18190722169224302506 17844478 74 18131068238414628104 17980427 26 17043155079374547237 18186145 218 12107774225088340775 18219364 16 16917057837745928040 19049666 15 17985836921371907878 19591789 44 16681475724390568052 200 152 15791444933555899502 20361792 2 17240761843154162543 20510252 161 18342178812895903513 20600515 1 18200612370652492249 20671657 53 17095521858962092095 21421861 104 17114391888399370115 21524375 3 17479730520763734461 21650355 55 18410856581494453801 22112679 90 17676786278957049100 22182313 1 17417254217759032116 23366157 5 17614006609290444589 23402539 116 18272362067190643829 23419403 2 17612274813762291501 23493267 7 18126560129367009280 23503958 8 18262231119596997458 23557571 272 18411135831609754096 23559900 14 18270130011083370094 23845131 108 17620208533603347393 3091708 16 8989727448472854873 5902787 121 18191871338731223715 59755656 520 17975124349312214461 6049 1 17845666845709904164 6442390 28 17836662824800268177 7364860 26 17691135146444430261 77188 2 18265894846843674153 81228 2 18340782450709527553 90316 7 18411709794012212441 > 359.58 7.57 3.47 1.2 6.64 3.93 -0.34 -4.72 2.54 -5 0.31 0.6 -0.07 0.48 > 743.174 > 209 > 2 5 10 $$$$