90257 -OEChem-10101915113D 48 50 0 0 0 0 0 0 0999 V2000 -5.4196 0.6865 -0.8778 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -3.5772 -2.2272 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -3.9639 1.1856 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -1.6508 3.1342 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 2.5681 -1.2762 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 0.7848 -1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 2.6579 -2.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 -2.1467 0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 -3.3648 0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 3.7559 -1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 1.2400 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 0.3945 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -0.2886 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -0.6554 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.6451 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 2.6827 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 0.4123 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -1.4695 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.5602 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -0.6714 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 1.7635 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 -0.2202 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -2.3958 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 3.8387 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 1.8100 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -1.3787 -2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -2.1928 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.5976 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 2.9195 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 -1.5228 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -2.4598 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 3.9569 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -2.1169 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -0.0240 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 0.9706 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 0.5566 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 4.6657 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 2.4660 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 2.3348 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 1.8285 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -0.5840 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 -2.2864 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -1.3613 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 3.0091 3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 4.8562 2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 3.4945 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8019 -1.5358 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -3.8763 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 7 46 1 0 0 0 0 8 30 1 0 0 0 0 8 47 1 0 0 0 0 9 31 1 0 0 0 0 9 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 24 2 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 20 34 1 0 0 0 0 21 29 1 0 0 0 0 21 35 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 29 44 1 0 0 0 0 32 45 1 0 0 0 0 M END > 90257 > 0.8 > 1 4 3 2 > 42 1 -0.11 10 -0.65 11 -0.65 12 0.71 13 -0.14 14 -0.14 15 -0.14 16 -0.01 17 -0.14 18 -0.14 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 0.11 23 0.11 24 -0.15 25 0.14 26 0.14 27 0.11 28 0.11 29 -0.15 3 -0.11 30 0.08 31 0.08 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 4 -0.11 44 0.15 45 0.15 46 0.5 47 0.45 48 0.45 5 1.49 6 -0.68 7 -0.68 8 -0.53 9 -0.53 > 4 > 15 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 4 5 7 10 11 anion 6 13 17 19 22 27 30 rings 6 14 18 20 23 28 31 rings 6 15 16 21 24 29 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 44 > 0001609100000001 > 154.7637 > 76.277 > 10165383 225 17834692856440011829 10721379 63 18113911467211546036 10930396 42 17686852269492146626 1100329 8 18125732188569351817 11115154 58 17412994654042932237 11578080 2 16806422795731397590 12156800 1 16772142205300309656 12160290 23 17620171158127296382 12788726 201 18197221338715180538 131258 43 18058748922245033910 13134695 92 18129361787841838229 13140716 1 17765146563791244243 133893 2 18115613490111332052 13681431 1 18411707586029731134 13757389 114 16975375737015191364 14022347 108 18192434073799455123 140371 6 18270966717455941803 14955137 171 18199465644438402642 15131766 46 15550170326861045450 15324884 4 18058719187574818855 19591789 44 17763466518424013246 20600515 1 18192980530998805613 20642791 13 17842271463424324185 20642791 239 17896344470115056950 20905425 154 18264776643222495767 21120745 212 18198362666761481868 22956985 138 17680964586626181954 23419403 2 17906688645413441868 23557571 272 18054499223403127402 23558518 356 17481144505448267218 23559900 14 18410295795899114535 24893989 43 14814277093978807402 3380486 145 17697836437660813222 3380486 77 17971468507667632083 3383291 50 17840052928944964428 35225 105 17330520195756830650 394222 165 18117560841194354448 44802255 64 16884444351956756284 460360 51 18409454691748595505 469060 322 17541948580865506761 484985 159 16163798695325579682 56638632 33 18116691045776133802 6004065 56 18057015018299173151 6442390 28 17402050492554635489 81228 2 17981328880531886883 > 650.95 7.11 5.7 2.55 5.18 2.65 -0.44 -7.18 -0.15 -1.33 -0.94 -2.34 0.52 0.34 > 1375.84 > 378.7 > 2 5 10 $$$$