41011069 -OEChem-04242406023D 51 54 0 1 0 0 0 0 0999 V2000 7.3268 -0.0792 -0.0323 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 2.0911 -0.3438 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -2.1539 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 2.9643 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 1.8300 -1.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 3.4424 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -1.6472 0.3450 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5066 1.0485 0.7488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -3.9626 -0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6314 -4.3540 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -2.4840 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -3.4152 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -1.9549 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -0.6001 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -4.8592 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 0.6973 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 -0.9808 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 0.0834 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 1.7959 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 1.4215 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 -0.2593 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 2.4167 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 0.7341 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 1.4953 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 2.0697 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 0.4864 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 2.0350 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 0.0169 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 1.5654 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 0.5564 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -4.1196 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -4.3161 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -5.3855 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 -2.3174 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 -2.2019 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -3.5626 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -3.6655 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 -1.3228 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -1.7765 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -4.7543 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -4.6045 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -5.9115 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 0.2838 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 -1.2930 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 3.4648 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8923 0.4654 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2793 2.8413 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 0.0467 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 2.8165 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -0.7713 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 1.9954 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 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 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M END > 41011069 > 0.8 > 1 36 16 15 27 28 6 26 14 18 30 7 12 37 17 11 13 10 21 9 3 4 25 24 8 22 32 34 35 19 38 33 29 23 20 31 5 2 > 35 1 -0.11 11 0.37 13 0.37 14 0.11 16 0.21 17 0.47 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 4 -0.57 43 0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.84 8 -0.75 > 5.2 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 14 16 17 18 19 20 rings 6 18 20 21 22 23 25 rings 6 24 26 27 28 29 30 rings 6 7 9 10 11 12 13 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0271C77D00000001 > 77.8842 > 55.864 > 10190108 129 18190470544597710195 10940486 97 18118692247544956020 11135926 11 18338230463079231293 11578080 2 17098043945932271117 12156800 1 16555894699050318646 12422481 6 17752183029626444160 12788726 201 17612037379016282082 13402501 40 18342742910191252684 14028597 1 17703243827820595929 14659021 117 17838035358380789712 14725015 67 18193840572741847163 14790565 3 18410012147869515921 15131766 46 15504369165505194132 15297060 5 18273216374075808795 15664445 248 17835241143217225163 15927050 60 18411697682690325303 16719943 64 18410012152417398290 18681886 176 18336259132523778728 19315092 285 14476129852293676364 19591789 44 18122065562172095011 20028762 73 18342454859234308341 20197701 30 18410290324068035375 20567600 347 18334863774857953379 20642791 35 17980209577826660469 20775438 99 16403336606583456447 21033648 29 18272642497910676944 21133410 230 17609258741340190498 21133665 82 18409452450187441510 21344244 246 18341612573193160639 21781051 124 18043270113318186523 22440779 20 16449013536199089978 23558518 356 17832135396176965164 23559900 14 18271240642434924336 3004659 81 18333452050032865980 3178227 256 18337124435912208177 3298306 158 18408888429668480727 3383291 50 18337390547479716586 340366 18 17968946412772475868 3411729 13 18189053097350546619 38695281 34 18413388730993297487 4017518 198 18343306951404458566 4073 2 18264206002011704888 5085150 59 18341887472975659514 5265222 85 18334868259236905716 532947 4 18341339876997552174 5385378 56 18265904557875467993 59025328 239 16332150958993259142 59755656 215 18412264999717716508 59755656 520 18408597080757057878 6138700 20 18410014291352958910 6669772 16 18272655602051010894 9709674 26 18052259784906188280 9981440 41 18335426759572274051 > 593.74 12.21 5.31 1.22 8.66 7.14 -0.05 -8.87 1.46 -0.54 0.13 0.57 0.94 0 > 1266.294 > 335 > 2 5 10 $$$$