56928024 -OEChem-05112413073D 46 49 0 0 0 0 0 0 0999 V2000 7.3053 0.1586 0.0988 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -1.9508 0.2610 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 4.3536 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 2.3456 0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -2.7259 -0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -1.7733 1.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -3.2639 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.8424 -0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -0.8289 -0.7605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 2.5294 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 2.2250 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 0.8052 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 4.0339 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 3.7427 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -0.4801 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 1.1830 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 0.1287 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -1.1973 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -1.5685 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 0.4685 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 -2.1831 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 -1.3713 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 -0.5156 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 -1.8390 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -0.4273 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 -1.8592 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 0.0291 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -1.4028 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -0.4586 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 2.2898 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 2.1924 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 1.7737 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 1.8938 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 4.4182 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 4.5524 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 4.0489 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 4.1193 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.0558 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 1.4928 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -3.2216 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9217 -0.2494 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 -2.6034 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 -0.0292 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -2.5895 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 0.7662 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.7919 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > 56928024 > 0.8 > 1 10 5 7 6 8 12 11 9 4 3 2 > 38 1 -0.11 10 0.37 11 0.37 12 0.11 13 0.28 14 0.28 15 0.21 16 0.47 17 0.09 18 0.09 19 0.47 2 1.45 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 -0.56 38 0.42 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 5.2 > 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 12 15 16 17 18 19 rings 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 3 8 10 11 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0364A71800000001 > 80.6282 > 60.94 > 10006869 2 18122332493978292471 10290309 65 18264201426837988319 10498660 4 18265328422319238990 10670039 82 18264783073748497766 1100329 8 18265895937554377203 11049842 53 17397266508926015132 11578080 2 13037812564151273779 11963148 33 17327175958623398019 12156800 1 16412986749040528848 12236239 1 17967534545231726670 12516196 113 18411420613405425063 12553582 1 18337939134645358899 12788726 201 18188487948120721032 13140716 1 18194119857517137299 13402501 40 18343861126380432298 14020679 6 18041292002111374963 14415361 192 17241303851675756364 14787075 74 18186523210904517778 14955137 171 18412269458131191699 15849732 13 18202562891326712951 15927050 60 17692253358286044748 15961568 22 18410859846059930732 17980427 23 17989211417664102269 1813 80 18187075174300057664 18336668 15 18187367644387739349 18608769 82 18272366486759743442 18681886 176 18342450487285161531 19611394 137 18115882969170805562 20642791 178 18262249897125430549 20771845 171 17463130498656535471 21033648 29 17703494529019306147 21304253 13 18342739632551028513 21796203 349 18047507596386704089 23366157 5 18043531831471514277 23557571 272 18269844133538476966 23559900 14 18410847803045453065 23845131 108 17403741042937917617 25019877 29 17775003505710412214 25147074 1 18129104597301315655 283562 15 18262800658040507786 3178227 256 18335718160703689483 335352 9 18411697687095367693 392239 28 18410860936401485794 4197921 191 18187367611483507260 469060 322 18261962834438667464 5104073 3 18195543695632640739 6287921 2 18055902432321105512 6443956 14 18411135870101143953 7399639 24 18201711813777277294 > 567.29 12.76 4.39 1.1 8.25 4.95 0.01 -6.69 1.56 -0.3 -0.64 0.58 0.37 -0.13 > 1215.737 > 319.2 > 2 5 10 $$$$