@MOLECULE DB07289 44 46 1 SMALL USER_CHARGES @ATOM 1 Br1 2.4909 -0.8094 -0.1168 Br 1 noname -0.0463 2 C1 1.3362 -0.3653 1.2681 C.2 1 noname 0.0777 3 C2 -0.0380 -0.6117 1.1775 C.2 1 noname 0.0917 4 C3 1.8112 0.2370 2.4599 C.2 1 noname 0.1071 5 S1 -0.5687 0.0087 2.7482 S.3 1 noname -0.1815 6 C4 -0.7766 -1.1816 0.1471 C.2 1 noname -0.0363 7 O1 3.1293 0.4952 2.5959 O.3 1 noname -0.2452 8 C5 0.9283 0.5693 3.5027 C.2 1 noname 0.0738 9 C6 -2.1525 -1.3296 0.2777 C.2 1 noname -0.0404 10 C7 -0.1393 -1.6034 -1.0139 C.2 1 noname -0.0629 11 C8 3.4098 1.7972 2.1037 C.3 1 noname 0.1391 12 C9 1.1604 1.1560 4.7412 C.2 1 noname 0.1156 13 C10 -2.8911 -1.8995 -0.7527 C.2 1 noname -0.0272 14 C11 -0.8779 -2.1733 -2.0443 C.2 1 noname -0.0568 15 C12 4.8353 2.0765 2.2508 C.2 1 noname 0.1487 16 O2 0.2076 1.3618 5.5237 O.2 1 noname -0.2499 17 O3 2.4149 1.5035 5.0990 O.3 1 noname -0.2123 18 N1 -4.2176 -2.0423 -0.6268 N.3 1 noname -0.1417 19 C13 -2.2539 -2.3214 -1.9137 C.2 1 noname -0.0553 20 O4 5.2143 3.0421 2.9481 O.2 1 noname -0.2461 21 O5 5.7440 1.2917 1.6336 O.3 1 noname -0.2113 22 C14 -4.5024 -3.2953 -0.0465 C.3 1 noname 0.0251 23 C15 -5.9476 -3.4509 0.0907 C.2 1 noname -0.0487 24 C16 -6.4723 -4.6143 0.6414 C.2 1 noname -0.0531 25 C17 -6.7989 -2.4355 -0.3294 C.2 1 noname -0.0531 26 C18 -7.8482 -4.7623 0.7721 C.2 1 noname -0.0594 27 C19 -8.1748 -2.5835 -0.1988 C.2 1 noname -0.0594 28 C20 -8.6995 -3.7470 0.3519 C.2 1 noname -0.0613 29 H1 -2.6523 -0.9988 1.1882 H 1 noname 0.0646 30 H2 0.9396 -1.4873 -1.1164 H 1 noname 0.0629 31 H3 3.1935 1.7737 1.0357 H 1 noname 0.0682 32 H4 2.8758 2.4912 2.7528 H 1 noname 0.0682 33 H5 -0.3782 -2.5041 -2.9548 H 1 noname 0.0623 34 H6 2.4810 1.5218 6.0566 H 1 noname 0.2217 35 H7 -4.8797 -1.3364 -0.9156 H 1 noname 0.1285 36 H8 -2.8331 -2.7683 -2.7217 H 1 noname 0.0639 37 H9 6.2726 0.8353 2.2923 H 1 noname 0.2213 38 H10 -4.1607 -4.0451 -0.7601 H 1 noname 0.0482 39 H11 -4.0812 -3.2674 0.9584 H 1 noname 0.0482 40 H12 -5.8048 -5.4105 0.9709 H 1 noname 0.0626 41 H13 -6.3875 -1.5232 -0.7613 H 1 noname 0.0626 42 H14 -8.2596 -5.6746 1.2040 H 1 noname 0.0622 43 H15 -8.8423 -1.7873 -0.5283 H 1 noname 0.0622 44 H16 -9.7784 -3.8631 0.4544 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 13 19 2 20 14 19 1 21 15 20 2 22 15 21 1 23 18 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 14 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 24 40 1 43 25 41 1 44 26 42 1 45 27 43 1 46 28 44 1 @SUBSTRUCTURE 1 noname 1