B3COD1 -OEChem-04022103313D 52 53 0 0 0 0 0 0 0999 V2000 -5.3765 -2.0931 3.3719 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -2.0793 -3.3793 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 2.3446 0.8301 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 2.3457 -0.8316 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9901 -1.9888 -1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9869 -1.9930 1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5353 0.1569 -2.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 0.1493 2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 1.8949 0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 1.9005 -0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 0.2162 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 0.2167 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2694 -0.3466 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -0.3495 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 3.0176 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 3.0166 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0070 -1.4298 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -1.4308 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -0.3042 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -0.2989 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 3.5984 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 3.6012 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 1.3603 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 1.3463 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -1.9502 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -1.9463 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -1.3874 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -1.3803 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6959 -3.0925 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 -3.0946 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 3.8013 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 2.6969 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 3.7994 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 2.6931 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 0.1237 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 0.1316 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 4.4753 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 3.9285 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 4.4759 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 3.9343 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 1.7467 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 1.7327 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2823 -2.7904 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 -2.7850 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 -0.3605 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 -0.3697 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4388 -3.4104 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2488 -2.8016 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0352 -3.9489 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4351 -3.4155 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2485 -2.8004 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0332 -3.9502 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 29 1 0 0 0 0 6 18 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 45 1 0 0 0 0 8 14 1 0 0 0 0 8 46 1 0 0 0 0 9 15 1 0 0 0 0 9 23 2 0 0 0 0 10 16 1 0 0 0 0 10 24 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 19 35 1 0 0 0 0 20 28 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$