70036666 -OEChem-04262416233D 61 63 0 1 0 0 0 0 0999 V2000 0.5526 2.8986 -3.9615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -1.3182 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 2.8898 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -2.4031 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 -0.7544 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 0.6228 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -5.4246 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -3.6032 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 -0.6484 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 0.5779 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 -0.4182 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 0.2429 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 0.0834 0.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4908 -2.1459 -0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6179 1.9528 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 0.5645 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 0.0362 2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8019 0.7281 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -1.7436 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 0.8227 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -3.5711 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 0.8177 -2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 1.3729 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 1.6372 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 1.9023 -2.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 0.3664 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 1.9696 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -4.1572 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 1.0568 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 2.6600 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 2.2035 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -0.6049 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 1.3868 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 -1.3859 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.1338 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 0.2491 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -2.1115 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 2.3606 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 1.8926 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -0.0032 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 0.6789 3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -0.9641 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 1.1381 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1237 1.3966 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 -0.2400 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -3.5881 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -4.2250 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 0.6052 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 1.6240 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 2.0447 -3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 3.7303 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 2.3388 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 3.5534 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 2.7905 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -5.8373 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -1.2322 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 -0.9585 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 0.4279 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 2.4018 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 1.3801 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1872 0.8989 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 23 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 70036666 > 1 > 2 17 15 4 14 21 16 23 8 22 24 20 11 6 19 12 5 13 18 1 3 9 7 10 > 38 1 -0.18 11 0.3 12 0.12 13 0.57 14 0.34 15 0.28 16 -0.14 19 0.57 2 -0.56 20 -0.14 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.08 27 -0.15 28 0.66 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.57 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.48 > 8.8 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 17 18 hydrophobe 3 7 8 28 anion 6 12 16 22 23 24 25 rings 6 20 26 27 29 30 31 rings 7 2 9 12 13 14 16 19 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042CACBA00000002 > 131.6225 > 66.066 > 10165383 225 18410012152185120888 11488393 25 18118951499938903050 11552529 35 17763448913811899272 11578080 2 18118962482544825277 11582403 64 17203608215870203001 11763715 3 17117201144401605903 12156800 1 15899573900243542327 12160290 23 17761173968203762842 12293681 160 15739348612042468014 12422481 6 18041561343298922034 12633257 1 18268976726554602080 12788726 201 17325222108889963563 13009979 54 17756995866957097003 133893 2 17696154085906817567 13583140 156 17417534725650591777 14279260 333 17916589718531921254 14400156 96 18047777918278261217 14415360 78 18198321039559381640 15775530 1 17610888007292261719 17980427 26 18059281093850621772 21033648 29 18199184164665597840 21330990 113 18335991865250857929 22149856 69 18050321256640834027 22182313 1 17823696352966625199 23419403 2 17975977557851055535 23598288 3 16372381762956680092 376196 1 16598090532230333804 392239 28 18271817873433277339 469060 322 17315332951032785657 5951187 136 16695566529486135753 70251023 43 17545568212510488775 > 634.93 9.05 4.59 3.01 2.8 7.09 2.31 -4.96 -6.84 1.07 1.54 -0.5 -3.53 1.34 > 1342.755 > 356.1 > 2 5 10 $$$$