68969809 -OEChem-04242408403D 52 55 0 0 0 0 0 0 0999 V2000 6.0647 4.1814 -0.0929 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -0.5691 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 2.1083 0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -1.9852 -0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -0.0162 -0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 2.0058 0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.6187 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.0203 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -3.0168 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 1.3735 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 -0.6306 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -3.3423 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 1.2767 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -2.3558 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 2.0468 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 0.0664 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 1.4066 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 1.9601 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -2.6476 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -4.3382 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 1.2529 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 3.3296 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -2.9487 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -4.6394 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 -3.9447 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 1.9149 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 3.9917 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 3.2843 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 -1.9442 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 2.7784 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -3.9244 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -2.7100 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -1.6759 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 -1.8841 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -2.0402 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -3.4380 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 3.0965 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -1.8709 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -4.8869 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 0.1876 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 3.9072 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -2.4072 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -5.4147 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -4.1789 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 1.3497 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 5.0586 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 -2.2873 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 -2.5603 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 -2.0778 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 3.2851 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1669 2.0617 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 3.5277 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 27 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 68969809 > 0.8 > 1 19 3 25 28 21 12 14 27 29 22 17 15 30 9 4 26 18 7 11 23 20 13 2 10 8 6 5 24 16 > 39 1 -0.11 10 0.31 11 -0.15 12 -0.14 13 0.62 14 0.37 15 -0.15 16 0.08 17 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.28 3 -0.36 30 0.28 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.62 7 0.41 9 0.51 > 6 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 5 7 cation 3 5 6 13 cation 6 12 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 5 6 7 8 10 13 rings 6 8 10 11 15 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041C655100000001 > 130.1145 > 45.848 > 10050765 1 18410013196727252609 10290309 65 18408315601734208924 10411042 1 17762058735539984151 107951 10 18123200257997750630 1100329 8 18193558866079359099 11007060 377 18055645159443578928 11062273 19 18269838627395496485 11135926 11 18265610082497053983 12107183 9 17979923713795040945 12156800 1 15648490885667423706 12788726 201 17471847478048945538 12857493 111 17760638175297646189 12977781 61 17823441382259394595 13140716 1 18125436419260660120 13540713 5 18201718415368552421 13785724 45 17980768138576894462 138480 1 18193839237133014218 14028597 1 17845395365153630267 140371 6 17838901426173404649 14659021 117 17405133514943745488 14790565 3 18265898153699336768 14844126 61 17543629086115199656 14866123 147 17690281929526911090 14955137 171 18122909729067020718 15347591 1 18338518539990407433 15400415 2 18266461091116782344 15439362 3 18336827494352147049 15664445 248 18198635337156002222 15684970 41 17908736971484126419 15684973 49 17841694495383418646 15775530 1 17679561377396473860 15927050 60 18340772662363346910 15961568 22 17980200790920431790 17980427 23 17483952675964344833 19611394 137 18187661167334096698 20600515 1 17696196902694111191 20642791 268 17554897564113482193 21133410 221 16466928562794699586 21796203 349 17617703918306297819 22311459 1 18267024054513339377 23366157 5 18261963955234753069 23559900 14 18265891355124407347 25147074 1 18131063802446705861 3411729 13 18411140225055095947 4017518 198 18267029530585910876 5265222 85 18120106228167454812 5312544 6 18337387239921991606 6287921 2 18270382915790356922 6376802 90 17822279207554790615 6669772 16 18269281312639660174 6700243 42 17051351982147931998 9896288 288 18122354728722875242 9981440 41 18264494056076187177 > 596.65 11.35 7.42 1.04 4.66 6.01 -0.24 -12.99 1.15 -9.68 0.17 0 0.79 -1.88 > 1294.166 > 336.8 > 2 5 10 $$$$