65514078 -OEChem-05132404223D 37 38 0 0 0 0 0 0 0999 V2000 4.2557 2.8690 -0.7018 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 0.4073 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 1.2516 -0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -0.7664 0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3726 0.4045 0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -1.7302 -0.1726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -0.5501 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -0.4629 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -0.4030 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 0.2296 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 0.0767 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 1.8128 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -1.9191 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 0.8165 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -1.4394 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 0.1426 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 1.1193 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -1.1368 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -2.4556 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6717 2.3944 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 -0.6608 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 1.2942 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -1.7118 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 2.0395 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 2.3133 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2674 -0.0713 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 1.6134 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -2.4404 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -2.5779 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 -1.9484 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 -3.5166 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3112 2.2144 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1597 1.9446 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6123 3.4752 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -0.9772 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -1.4943 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -0.2736 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 65514078 > 0.8 > 4 29 2 33 25 34 28 20 18 35 31 6 24 37 3 8 38 9 23 19 39 22 7 15 41 30 17 32 27 16 11 36 10 5 26 1 12 14 21 13 40 > 28 1 -0.11 10 -0.15 11 0.54 12 0.37 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.11 18 -0.15 19 0.16 2 -0.36 21 0.28 22 0.15 23 0.37 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.55 5 -0.87 6 -0.62 7 0.09 8 0.12 9 0.41 > 6 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 5 6 9 cation 6 6 7 9 10 13 19 rings 6 8 14 15 16 17 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03E7AA5E00000004 > 76.549 > 40.595 > 10595046 47 18265894842205601230 10906281 52 18041574610780226150 11089746 13 17846208968945128193 11315181 36 18335418010718350495 11405975 8 18408320012195175122 117890 112 18273214171068737161 12107183 9 18194116322326445475 12236239 1 18412543236800600138 12616971 3 18040998466291431452 12788726 201 17560242401657370145 13073987 5 18264490761466888401 13167372 99 18410857659521098360 13167823 11 18337388343945078942 13785724 45 17834957469233284770 14251764 18 18409167701875354339 14790565 3 18338239370028461101 15048467 5 18343301435927289553 15196674 1 18336545040132818870 17844677 252 18338242677269375465 19489759 90 17489586762422916235 200 152 18411978100661514858 20281389 69 18410857668295668825 20621476 66 18271249331364175905 20681677 155 18409728460915894331 21033648 29 17560498673961030050 21065198 48 18337109067869882431 21130935 74 18411131455608344458 21150785 3 12031778167467182152 21267235 1 18335143124327194254 21315763 28 18410572911858169451 21421861 104 17969775294305550018 21709351 56 18334848450952614494 220451 1 17894629245314672282 23081809 10 18261393394625624646 23402539 116 18411412938625823942 23503953 91 18411411808822448378 23522609 53 17969244316204815724 23559900 14 18201996616704477522 268830 7 18187074083436094493 300161 21 18201716241044222155 335352 9 18410011031393653924 34797466 226 17345205586511021676 350125 39 18407759231775653908 3545911 37 18412824677159142034 4073 2 18041565840262050306 4214541 1 18411135852984175463 5104073 3 18188205506792245136 542803 24 17603585248845372878 559249 180 18412259540967445639 59755656 520 17240204330766358643 6327066 14 18267299838737913549 6328613 192 18411983572233916473 67856867 119 18338231691307716608 7226269 152 17917712358216072281 77779 3 18410292553188028854 > 411.43 16.59 2.6 0.76 1.76 0.97 0 6.06 -3.39 1.59 0.25 -0.06 0.11 -2.05 > 854.931 > 239.5 > 2 5 10 $$$$