24792193 -OEChem-04162416073D 56 58 0 1 0 0 0 0 0999 V2000 -6.9623 3.9917 1.2074 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -0.6693 2.7364 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2773 1.3322 2.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -3.7323 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -0.0329 -2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 0.3553 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -0.8574 -0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 0.1462 2.0347 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7455 -5.0180 0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 -0.5409 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 1.7966 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 0.0718 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 2.1620 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2038 0.9166 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 2.2593 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 -0.1840 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -0.2897 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -1.2647 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -0.6186 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -1.8425 -0.4858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6508 -0.8299 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -1.1589 -1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -3.0935 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -3.9561 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -0.0317 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8554 0.9377 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 2.1389 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 0.6468 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 3.0494 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 1.5572 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 2.7585 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -1.4455 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 -0.8749 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 2.1882 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 2.3034 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -0.7549 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 0.6459 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 1.4718 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 3.1541 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 1.1059 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 0.3502 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4098 2.7606 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 2.9001 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -2.1486 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -0.5411 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 -0.9061 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -1.4917 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -3.7367 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -2.8123 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.7164 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -5.1839 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -5.6771 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 2.3857 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 -0.2899 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1912 3.9813 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 1.3126 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 50 1 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 24792193 > 1 > 1 69 55 54 51 9 58 38 60 56 39 73 22 20 53 48 75 62 47 63 71 26 70 8 24 18 52 36 33 50 57 66 19 65 31 42 32 15 21 35 68 16 40 61 59 37 17 43 14 6 46 30 11 13 74 5 34 67 44 28 7 64 25 10 12 23 45 49 72 4 29 41 27 3 2 > 37 1 -0.11 10 0.37 11 0.37 16 0.1 17 0.13 18 -0.14 19 -0.15 2 -0.52 20 0.44 21 -0.15 22 -0.15 23 0.06 24 0.57 25 0.54 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 0.11 4 -0.57 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.37 51 0.37 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.84 7 -0.73 8 0.91 9 -0.8 > 9.4 > 12 1 1 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 9 donor 6 16 17 18 19 21 22 rings 6 26 27 28 29 30 31 rings 7 6 10 11 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 017A4C8100000001 > 100.9735 > 60.977 > 11578080 2 18341066163158770382 12107183 9 18189606164890668770 12788726 201 18117831325550727819 13726171 33 18340496667791468296 14347329 18 18343860035068348944 14565420 104 18193283992762300737 15183329 4 15769772408004902589 15238133 3 18270949177394996538 15338160 23 18335990877861904759 15510800 12 12107795090498862369 16126227 98 18412269428483333897 18393751 57 18260839151082848957 20691028 202 18411981347372668641 21033648 29 18265630809634223333 21120745 212 17974013040126622751 21223535 225 15697725792188136449 21756936 100 18412541011912641007 21796203 349 16590533567759396922 21814621 53 18271803580088129490 22393880 68 16271630269908317084 23522609 53 17605010255155440956 23559900 14 18343019952983753718 23569943 247 16445001225476063090 2838139 119 18412259562822298588 3418910 222 17538008348188384516 3610482 184 17750533917278006332 392239 28 16153718655820503525 4058900 60 18197788700290994865 4144715 1 18337400447621822502 465052 167 11963397345203726620 508180 173 16271923783857719945 5104073 3 18115016533149576040 5718773 13 8141789570164044005 57634706 229 18341629091800579913 57724786 102 18263641771018065372 6009941 240 18342739616252107702 6086070 43 16630235970586915282 6700243 42 17623330394378739806 7808743 9 18409450305948682421 9658208 31 18267883721871370895 9849439 229 18339637833599063409 > 600.51 17.57 4.81 1.79 6 4.63 -0.56 -21.7 -1.8 -8.96 -0.58 0.52 -0.23 -1.57 > 1254.857 > 345.1 > 2 5 10 $$$$