3816676 -OEChem-05012417213D 52 55 0 0 0 0 0 0 0999 V2000 -7.2633 0.7271 -0.1321 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 2.6176 -0.1797 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -5.8171 1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 -1.8047 -0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 3.2300 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 3.8885 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 2.5073 -1.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -1.2467 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 1.4087 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -6.2117 -0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -3.9391 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -3.1800 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -3.4212 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -1.6711 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -1.9077 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -0.2439 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 -5.4017 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 1.0316 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.6508 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 0.3632 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 2.0801 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 1.6791 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 -0.0054 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 2.6264 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 0.9403 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 2.0965 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 2.2537 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 2.5608 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 1.2346 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 2.1500 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 0.8239 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 1.2816 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -3.7853 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -3.4009 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 -3.5054 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -3.9105 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -3.6890 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -1.4156 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -1.1706 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -1.5585 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -1.6537 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 0.6354 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -7.2218 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -5.8414 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 -1.0229 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 3.6564 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 0.6517 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 2.9883 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 3.2309 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.8606 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 2.5146 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 0.1452 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 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 26 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 42 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 M END > 3816676 > 0.8 > 1 16 47 23 17 28 41 2 42 6 39 29 13 3 10 15 22 9 7 8 32 24 31 5 38 26 19 25 45 20 35 43 33 40 4 37 34 46 11 14 36 21 18 27 30 44 12 > 41 1 -0.11 10 -0.8 11 0.06 14 0.37 15 0.37 16 0.11 17 0.57 18 0.21 19 0.47 2 1.45 20 0.09 21 0.47 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 4 -0.57 42 0.42 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 6.2 > 13 1 1 hydrophobe 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 16 18 19 20 21 22 rings 6 20 22 23 24 25 27 rings 6 26 28 29 30 31 32 rings 6 8 11 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 003A3CE400000001 > 86.5272 > 66.015 > 10050765 1 18194683903251955280 10074138 170 18123441003699223826 10319688 140 18122059811342825891 11014199 57 17545044165606059770 11115154 58 17267195340349032783 11135926 11 18264763277938593205 11227688 84 17332276111431922175 11421498 54 17346038840632202273 11445158 3 17752189614338992110 11488393 25 17974000644286296355 11578080 2 16700030881289995744 11991303 11 18187370981767154334 12293681 4 17977936118609634591 12440605 4 17467934285605885360 12788726 201 18048020059042252067 13140716 1 18410853235683242755 13402501 40 18409171025890410937 13540713 4 17914338133520082616 1361 2 18411420596468428369 13692114 37 18199454618619115122 138480 1 17473827221480148522 14790565 3 18341054033960447648 15483637 11 17979070814450698029 15927050 60 18410572899026801110 16728300 4 17244960668271666234 16993438 75 18197214973879863006 17980427 23 12685101350032280325 1813 80 17476943706006792014 18365409 1 18266740371559403511 19319366 153 18340759352317270903 19427546 20 18047199819879767100 20028762 73 18270393884967811127 20567600 347 18335705970852805667 21133410 52 17980177713397116286 21133410 62 18189875644419530199 21133410 90 16985762106419803227 21344244 181 18341903960948829702 21521721 280 18413393141956495593 21796203 349 17044615265645327795 22956985 138 17831010230646551859 23516275 137 16844753991415265319 283562 15 18271248201118624456 3383291 50 18267018363560840410 3737641 26 18052266098692671213 4258327 124 17750249165263166252 4409770 3 18337677545414766642 4461854 278 18265915712422780099 59755656 520 18410006650442836900 6669772 16 18339643343794269110 > 624.05 11.65 7.33 1.11 6.56 15.69 -0.06 -12.36 -1.45 1.19 1.2 0.48 0.24 0.08 > 1338.241 > 349 > 2 5 10 $$$$