@MOLECULE DB06829 47 49 1 SMALL USER_CHARGES @ATOM 1 Br1 2.7017 -1.2972 -0.2395 Br 1 noname -0.0463 2 C1 1.7139 -1.1958 1.3297 C.2 1 noname 0.0777 3 C2 0.3087 -1.3147 1.3121 C.2 1 noname 0.0917 4 C3 2.3436 -0.9987 2.5683 C.2 1 noname 0.1071 5 S1 -0.0764 -1.2023 3.0324 S.3 1 noname -0.1815 6 C4 -0.5720 -1.4515 0.1896 C.2 1 noname -0.0363 7 O1 3.6834 -0.8594 2.6594 O.3 1 noname -0.2452 8 C5 1.5288 -0.9519 3.7059 C.2 1 noname 0.0738 9 C6 -1.9823 -1.3850 0.4112 C.2 1 noname -0.0405 10 C7 -0.0984 -1.7016 -1.1455 C.2 1 noname -0.0630 11 C8 4.0254 0.5140 2.5454 C.3 1 noname 0.1391 12 C9 1.8957 -0.7569 5.0324 C.2 1 noname 0.1156 13 C10 -2.8771 -1.6858 -0.6642 C.2 1 noname -0.0273 14 C11 -0.9780 -1.8865 -2.2572 C.2 1 noname -0.0569 15 C12 5.4742 0.6646 2.6438 C.2 1 noname 0.1487 16 O2 1.0228 -0.7449 5.9270 O.2 1 noname -0.2499 17 O3 3.1948 -0.5804 5.3544 O.3 1 noname -0.2123 18 N1 -4.1692 -2.0274 -0.3786 N.3 1 noname -0.1426 19 C13 -2.3750 -1.8740 -1.9828 C.2 1 noname -0.0554 20 O4 5.9697 1.3600 3.5568 O.2 1 noname -0.2461 21 O5 6.2788 0.0528 1.7490 O.3 1 noname -0.2113 22 C14 -4.4983 -3.4190 -0.1015 C.3 1 noname 0.0113 23 C15 -6.0509 -3.6776 -0.0697 C.3 1 noname -0.0374 24 C16 -3.6804 -3.9652 1.1410 C.3 1 noname -0.0374 25 C17 -6.5609 -4.6441 1.0575 C.3 1 noname -0.0518 26 C18 -4.4561 -3.7686 2.4703 C.3 1 noname -0.0518 27 C19 -5.8276 -4.4978 2.4255 C.3 1 noname -0.0532 28 H1 -2.3715 -1.1076 1.3908 H 1 noname 0.0646 29 H2 0.9758 -1.7535 -1.3228 H 1 noname 0.0629 30 H3 3.7362 0.8188 1.5396 H 1 noname 0.0682 31 H4 3.5890 1.0108 3.4119 H 1 noname 0.0682 32 H5 -0.6002 -2.0307 -3.2695 H 1 noname 0.0623 33 H6 3.2888 -0.5677 6.3097 H 1 noname 0.2217 34 H7 -4.8518 -1.2831 -0.3726 H 1 noname 0.1284 35 H8 -3.0786 -2.0120 -2.8038 H 1 noname 0.0639 36 H9 6.9471 -0.4554 2.2145 H 1 noname 0.2213 37 H10 -4.1379 -3.9409 -0.9880 H 1 noname 0.0468 38 H11 -6.5018 -2.7106 0.1536 H 1 noname 0.0282 39 H12 -6.2805 -4.1823 -1.0081 H 1 noname 0.0282 40 H13 -3.5880 -5.0428 1.0055 H 1 noname 0.0282 41 H14 -2.7861 -3.3475 1.2227 H 1 noname 0.0282 42 H15 -7.5946 -4.3563 1.2491 H 1 noname 0.0267 43 H16 -6.3310 -5.6514 0.7103 H 1 noname 0.0267 44 H17 -3.8690 -4.2608 3.2457 H 1 noname 0.0267 45 H18 -4.6742 -2.7033 2.5456 H 1 noname 0.0267 46 H19 -6.4891 -3.8777 3.0305 H 1 noname 0.0266 47 H20 -5.6063 -5.5198 2.7330 H 1 noname 0.0266 @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 22 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 14 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 21 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1