4582891 -OEChem-05082414163D 37 40 0 0 0 0 0 0 0999 V2000 -1.2590 1.2409 -0.1491 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 2.1944 -0.1875 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 0.9439 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -2.2568 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -1.4573 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 0.1147 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -0.0818 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 0.1445 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 0.5450 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -1.2716 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 -0.5050 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -2.2918 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 -1.8882 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -0.2757 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 1.4408 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.5177 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -1.0450 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 2.3672 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -1.3270 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 0.7640 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 0.4611 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -0.8320 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 1.2592 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4953 2.2741 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 -3.3360 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 -2.6054 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 0.8927 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1251 1.8100 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1626 3.0830 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1909 2.9201 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -2.3336 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 1.4025 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -1.4577 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 2.2686 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5629 2.4943 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 3.0063 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2510 2.3632 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 14 2 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 4582891 > 0.8 > 1 2 3 > 31 1 -0.11 10 0.21 11 0.21 12 -0.15 13 -0.15 14 0.44 15 0.2 16 0.09 17 0.54 18 0.18 19 -0.15 2 -0.11 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.37 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.49 8 0.08 9 0.08 > 4 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 5 8 10 14 rings 5 2 6 9 11 15 rings 6 16 19 20 21 22 23 rings 6 8 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0045EDEB00000001 > 105.8097 > 40.76 > 10 15 18187086148347512257 10066227 112 18343300366332999489 10411042 1 17905047307552648827 10835480 77 18413669106168164832 11315181 36 17775569754092850753 11719270 70 18131630055177899622 11991303 11 16558460989253949132 12107183 9 17687742740312971314 12236239 1 17967251987769984314 125118 31 18335422400629010436 12616971 3 16443353095493739534 12788726 201 17631451159949680665 13668630 136 11455884754684746917 13911987 19 17060339621841056743 14556957 393 16128108826912898792 14933364 13 18412266133731364148 15183329 4 18060421287535362792 15196674 1 18410856559835299690 15461852 350 17846495972024544077 15778101 99 18409731759635042875 16989713 51 17487330688764137175 17093844 174 18187082875856511793 17844677 252 18411707616142000832 17980427 23 17967537912380306711 20281389 69 18186801340064813924 20511986 3 18041268894543990111 20681677 155 18259985968366351587 21033648 29 18200863067634778936 21130935 74 18260265252931314786 21150785 3 16917345952525911189 21236236 1 18411699898771611159 21267235 1 18336271236622248819 21792961 116 17775293734146423396 221357 26 17846500310179188240 23559900 14 18342450469888878305 24771293 8 18187645873208217268 300161 21 18261390027366255895 3004659 81 18336830797645980962 34797466 226 17989495112721926958 34934 24 18408600340790514707 3545911 37 18410576167026544543 4073 2 18187369856723443970 4214541 1 18410293605776470863 445580 37 18411711980087548444 5104073 3 18187646868817508874 542803 24 17240486905265219854 5758199 1 17676487272477463984 59682541 35 18187375341849907121 5969126 39 18198616821921488103 59755656 520 16950285100470224971 6327066 14 18264201427786937237 6328613 192 18413672392182260385 636775 72 18412542119661671992 67856867 119 18115875268135843684 7226269 152 18343304726447452745 > 474.93 20.88 2.49 0.66 14.34 0.15 -0.01 12.16 -0.31 -1.66 0.09 0.16 0.02 1.02 > 1022.103 > 265.1 > 2 5 10 $$$$