817029 -OEChem-04252413013D 40 42 0 0 0 0 0 0 0999 V2000 -0.6035 1.6904 -0.2422 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 1.3734 -0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -2.6208 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -3.1122 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 2.1402 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.0839 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 0.1709 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -0.8590 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 -0.2046 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 1.1649 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 2.1061 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 0.4804 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1406 -0.3921 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -0.8351 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.0805 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -2.2543 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 0.9309 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 0.4654 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 1.3104 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -0.7956 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 0.8739 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -1.2324 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.3975 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -1.2903 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -1.6771 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 2.6446 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 2.8444 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 0.8313 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 1.2749 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 -0.4060 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -0.5721 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -1.3312 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9495 0.3252 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -1.0471 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 -3.5938 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 2.3009 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -1.4617 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 1.5234 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -2.2186 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -0.7368 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 817029 > 0.8 > 1 4 7 5 3 6 2 > 28 1 -0.08 10 -0.14 11 0.46 14 -0.09 15 0.1 16 0.81 17 0.54 18 0.09 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.65 34 0.37 35 0.5 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.49 7 0.28 8 0.18 9 -0.18 > 4.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 4 16 anion 3 7 12 13 hydrophobe 5 1 9 10 14 15 rings 6 18 19 20 21 22 23 rings 6 2 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000C778500000001 > 71.388 > 50.868 > 10 15 18261948648583733896 10411042 1 17833268997562192787 10906281 52 18129964350342018484 11578080 2 16843023472172782610 11646440 116 18272939323052770784 12236239 1 17703792504927648737 12403259 415 18410849945570106028 12592029 89 18334013852470085186 12788726 201 17988642931234131976 12916748 109 18410013225916479760 13140716 1 18265057022855815409 13402501 40 18412825768323311598 13533116 47 17775006752710766706 13544592 145 18342464703811138038 13862211 1 18408884022910579311 14251764 18 18272653475683093284 14341114 176 18411704292301771176 14617045 38 18409737244793836454 14790565 3 18410016502871317356 14866123 147 18336263552113905979 15042514 8 18263085586218877771 15099037 51 18410294713651212532 15183329 4 18411981347651450898 15196674 1 18410854343911457588 17844677 252 18410579470099793804 1813 80 17022621966646311772 19141452 34 18411699928430213414 19489759 90 17312821563654517373 20028762 73 18272367616041172399 20645477 56 18409444812806894916 20645477 70 17346606236293149038 21033648 29 18338499881344569040 21236236 1 18342174526999025071 21267235 1 18408328786713218301 21279426 13 18195809574675413156 21478907 32 17906733957761708367 21682296 61 18269282265711241614 21781051 124 17970092065323635171 21859007 373 17823955910325044980 22122407 14 16271650104505205440 22224240 67 18412269433046852827 23402539 116 18342731936053802965 23536379 177 16558753394779845975 23558518 356 17755580791339444138 23559900 14 18271803566908061952 23569917 315 18411425046392871831 283562 15 18340768131410200465 3004659 81 18334016069616980910 335352 9 18409729586038609223 350125 39 18409449176303932557 3545911 37 18413671323067426932 3680242 22 18335699395812218650 38695281 34 18131069290671631935 404807 14 15763063029307535182 4073 2 18188772877105887762 4214541 1 18410854374060767548 474229 33 18409729573676108711 5104073 3 18339357595530275568 5385378 56 18267030461881982283 542803 24 16917350333535107616 59755656 215 18336264556977438910 6138700 20 18336828585321001190 7226269 152 18060139825380438968 9709674 26 18343305877414253070 9996256 80 18343018908720689919 > 448.72 14.6 2.36 0.81 8.52 1.12 -0.21 -1.42 -1.52 -0.55 0.08 -0.5 -0.12 0.47 > 964.363 > 249.1 > 2 5 10 $$$$