54686339 -OEChem-04262410073D 48 50 0 0 0 0 0 0 0999 V2000 1.0386 2.0452 0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -2.4150 -0.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -1.4855 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 1.4833 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 -1.5015 2.0504 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5255 0.5493 2.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 -0.9346 -0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 0.1775 -1.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -0.0426 -1.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 -0.3764 1.8093 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2593 0.3792 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -1.9396 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.3499 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 -1.2903 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -2.4879 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -0.2384 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 1.0029 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 0.7263 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 2.6444 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -3.1747 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 2.0132 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 2.9729 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.5934 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 0.3546 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 0.6603 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 -0.1420 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 0.5759 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4605 -0.4173 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 0.3004 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0547 -0.1962 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -1.5221 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -2.7737 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -1.7149 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 -3.2187 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 0.0311 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 3.4282 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.4644 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -3.9638 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -3.6352 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 2.2638 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 3.9755 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.8299 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 0.9022 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -0.7273 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 0.9673 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 -0.8047 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7567 0.4738 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1097 -0.4103 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 42 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 25 1 0 0 0 0 9 44 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 54686339 > 1 > 1 14 8 9 2 16 21 12 26 20 4 11 24 6 13 22 25 17 23 3 7 18 15 10 5 19 > 39 1 -0.53 10 0.91 11 0.12 12 0.3 13 0.03 14 0.62 16 0.03 17 0.05 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.62 24 0.09 25 0.54 26 0.13 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.52 7 -0.48 8 -0.43 9 -0.43 > 8 > 13 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 1 9 donor 6 11 13 18 19 21 22 rings 6 24 26 27 28 29 30 rings 6 7 11 13 14 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0342728300000001 > 96.7166 > 67.615 > 10 15 17968370269001345444 10411042 1 18125721181101006590 10638233 991 17632296808492213465 12236239 1 17561367275246265757 12730499 353 18409449211132649756 13533116 47 18413103953312953272 13782708 43 18114463349118959495 14856354 85 16056597707871628581 15183329 4 17918275372024219196 15475509 35 17096070395849345802 1577012 14 17632300077531790849 16991971 28 18194967345360857798 17844677 252 18341335496130832301 19377110 9 17632574933378245155 20028762 73 17988358170323038430 21033648 29 17894629249730666645 21033650 10 14764085474897621139 21344244 78 18127954357708987472 21623969 137 18410016567115920065 21792961 116 18261963943162644110 2303208 19 17967821534982991843 23081809 10 17632858624990584109 23198884 109 16415205615181923277 23522609 53 17345776173180345225 23559900 14 17458347394857153071 249057 25 17561363959304556123 255183 451 17701833077399313862 335352 9 18343303687513610796 34797466 226 17167870780700299045 397830 11 17968946433982983145 4073 2 18189053247432101106 4340502 62 17894343402603829634 5104073 3 18338239258423050696 5912855 24 18127961104106655726 9962374 69 18271513231250789990 > 562.25 18.81 2.77 1.53 16.58 0.45 0.56 -0.4 -0.72 -7.34 0.68 2.93 0.29 0.9 > 1218.267 > 304.6 > 2 5 10 $$$$