@MOLECULE DB07429 46 47 1 SMALL USER_CHARGES @ATOM 1 Br1 0.9680 -2.4103 -0.4218 Br 1 noname -0.0490 2 C1 1.1814 -0.5660 -0.3854 C.2 1 noname 0.0661 3 C2 1.6711 0.0546 0.7579 C.2 1 noname 0.0609 4 C3 0.8513 0.1940 -1.5014 C.2 1 noname 0.0063 5 S1 2.0820 -0.8914 2.1470 S 1 noname -0.1065 6 C4 1.8308 1.4351 0.7852 C.2 1 noname 0.0661 7 C5 1.0110 1.5746 -1.4741 C.2 1 noname 0.0246 8 O1 2.4364 0.0740 3.3596 O.2 1 noname -0.1962 9 O2 3.3390 -1.8057 1.8126 O.2 1 noname -0.1962 10 N1 0.7379 -1.8939 2.5809 N.3 1 noname 0.0086 11 C6 1.5007 2.1951 -0.3308 C.2 1 noname 0.0185 12 C7 -0.3955 -1.0520 2.9603 C.3 1 noname 0.0137 13 C8 1.1102 -2.7470 3.7082 C.3 1 noname 0.0137 14 C9 1.6604 3.5756 -0.3035 C.2 1 noname 0.0886 15 C10 -1.5829 -1.9375 3.3436 C.3 1 noname -0.0510 16 C11 2.2964 -3.6281 3.3111 C.3 1 noname -0.0510 17 O3 1.9181 4.1959 -1.3577 O.2 1 noname -0.2773 18 N2 1.5382 4.2415 0.8529 N.3 1 noname -0.1303 19 C12 1.6921 5.5724 0.8792 C.2 1 noname 0.0288 20 C13 1.5653 6.2631 2.0787 C.2 1 noname 0.0181 21 C14 1.9786 6.2622 -0.2931 C.2 1 noname -0.0199 22 C15 1.2788 5.5733 3.2510 C.2 1 noname 0.0905 23 C16 1.7250 7.6436 2.1060 C.2 1 noname -0.0006 24 C17 2.1383 7.6427 -0.2658 C.2 1 noname -0.0301 25 O4 1.1648 6.1945 4.3297 O.2 1 noname -0.2581 26 O5 1.1237 4.2325 3.2245 O.3 1 noname -0.2180 27 C18 2.0115 8.3334 0.9337 C.2 1 noname -0.0453 28 H1 0.4672 -0.2926 -2.3980 H 1 noname 0.0635 29 H2 2.2149 1.9217 1.6818 H 1 noname 0.0647 30 H3 0.7521 2.1705 -2.3493 H 1 noname 0.0631 31 H4 -0.0837 -0.5144 3.8558 H 1 noname 0.0442 32 H5 -0.6734 -0.5000 2.0624 H 1 noname 0.0442 33 H6 1.4498 -2.0735 4.4951 H 1 noname 0.0442 34 H7 0.2573 -3.4030 3.8828 H 1 noname 0.0442 35 H8 -1.6584 -1.9939 4.4295 H 1 noname 0.0244 36 H9 -2.5001 -1.5114 2.9372 H 1 noname 0.0244 37 H10 -1.4359 -2.9382 2.9372 H 1 noname 0.0244 38 H11 2.7921 -3.9963 4.2093 H 1 noname 0.0244 39 H12 1.9403 -4.4722 2.7206 H 1 noname 0.0244 40 H13 3.0017 -3.0433 2.7206 H 1 noname 0.0244 41 H14 1.3300 3.7403 1.7047 H 1 noname 0.1374 42 H15 2.0781 5.7205 -1.2337 H 1 noname 0.0639 43 H16 1.6255 8.1853 3.0466 H 1 noname 0.0631 44 H17 2.3630 8.1836 -1.1851 H 1 noname 0.0623 45 H18 1.0849 3.8970 4.1231 H 1 noname 0.2216 46 H19 2.1367 9.4160 0.9551 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 2 7 5 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 18 19 1 20 19 20 2 21 19 21 1 22 20 22 1 23 20 23 1 24 21 24 2 25 22 25 2 26 22 26 1 27 23 27 2 28 24 27 1 29 4 28 1 30 6 29 1 31 7 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 18 41 1 43 21 42 1 44 23 43 1 45 24 44 1 46 26 45 1 47 27 46 1 @SUBSTRUCTURE 1 noname 1