3645286 -OEChem-05142414093D 48 52 0 0 0 0 0 0 0999 V2000 -2.5437 1.7275 4.4109 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 1.9469 -3.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 0.8043 1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 2.0525 -1.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 0.4644 -1.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -0.7552 0.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 0.0501 -1.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 1.9205 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 2.4006 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 1.0736 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.1353 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 1.9285 -2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 1.3261 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 1.8241 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 2.6532 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 1.0352 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.2783 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 1.6221 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 2.5940 2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -0.9275 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.7950 2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 0.5257 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -1.8787 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.9794 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 -2.3311 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -1.8563 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 -3.3486 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -3.1099 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -3.2009 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -3.3015 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -3.9121 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 2.4907 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 3.3960 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 2.0056 -3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 2.5859 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 3.3318 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 0.4109 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 2.6410 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 3.1925 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -1.3679 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -1.5223 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -2.4946 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -1.6658 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -4.3749 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -3.9596 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 -3.6794 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 -3.8552 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 -4.9420 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 24 30 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 3645286 > 0.8 > 2 18 8 5 16 25 28 26 13 15 6 24 27 7 17 20 19 14 12 10 23 11 3 9 21 22 4 1 > 44 1 -0.11 10 0.09 11 0.28 12 0.57 13 0.03 14 0.31 15 -0.15 16 -0.15 17 0.09 18 -0.14 19 -0.15 2 -0.57 20 0.5 21 0.11 22 0.62 23 -0.15 24 -0.15 25 -0.14 26 -0.04 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.7 6 -0.23 7 -0.62 8 0.12 9 0.44 > 3.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 6 17 23 24 29 30 31 rings 6 6 20 25 26 27 28 rings 6 6 7 13 18 20 22 rings 6 8 10 15 16 19 21 rings 7 4 5 8 10 11 12 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00379F6600000002 > 115.2635 > 45.718 > 10764073 3 12654174780829791121 11578080 2 18195234745202179701 11828532 37 15939771423398217011 12422481 6 17972065594838936433 12539773 59 16981215268707524295 12633257 1 17983864384959143898 12788726 201 17275100588165073065 14787075 74 17411062051106840436 17974551 9 17057249843679984250 19315092 285 16982359173719483655 20764821 26 16969703287676837430 20775530 9 18336264630071283258 23419403 2 17982986123791610361 23559900 14 17610329816532285399 24941158 1 13306385170893926463 3380486 145 18187371999848788164 3380486 77 18127157228764488433 345986 75 18058182794026525211 3493558 16 11880081520442941691 35225 105 16912892853124085547 392239 28 17486192703230013208 469060 322 18041562550343156748 550186 83 16614555964228071707 57527295 17 17843674711540723103 > 612.25 7.4 4.9 3.16 6.48 3.91 -0.69 5.29 -2.57 -2.01 -1.32 -2.99 -3.64 -1.45 > 1351.939 > 333.6 > 2 5 10 $$$$