@MOLECULE DB07130 29 30 1 SMALL USER_CHARGES @ATOM 1 Br1 2.6256 -1.1260 0.0738 Br 1 noname -0.0463 2 C1 1.3800 0.2507 0.1101 C.2 1 noname 0.0775 3 C2 0.0077 -0.0066 0.0205 C.2 1 noname 0.0916 4 C3 1.7807 1.6049 0.2297 C.2 1 noname 0.1070 5 S1 -0.6240 1.6447 0.1086 S.3 1 noname -0.1818 6 C4 -0.6677 -1.2153 -0.1025 C.2 1 noname -0.0328 7 O1 3.0938 1.9052 0.3193 O.3 1 noname -0.2452 8 C5 0.8292 2.6399 0.2562 C.2 1 noname 0.0735 9 C6 -2.0557 -1.2316 -0.1753 C.2 1 noname -0.0321 10 C7 0.0450 -2.4076 -0.1529 C.2 1 noname -0.0321 11 C8 3.6230 2.1079 -0.9827 C.3 1 noname 0.1391 12 C9 0.9835 4.0171 0.3647 C.2 1 noname 0.1155 13 C10 -2.7310 -2.4402 -0.2984 C.2 1 noname -0.0535 14 C11 -0.6304 -3.6163 -0.2760 C.2 1 noname -0.0535 15 C12 5.0431 2.4327 -0.8858 C.2 1 noname 0.1487 16 O2 -0.0216 4.7603 0.3672 O.2 1 noname -0.2499 17 O3 2.2188 4.5519 0.4675 O.3 1 noname -0.2123 18 C13 -2.0184 -3.6326 -0.3487 C.2 1 noname -0.0477 19 O4 5.4666 3.5225 -1.3278 O.2 1 noname -0.2461 20 O5 5.8989 1.5559 -0.3188 O.3 1 noname -0.2113 21 H1 -2.6145 -0.2966 -0.1358 H 1 noname 0.0629 22 H2 1.1334 -2.3948 -0.0958 H 1 noname 0.0629 23 H3 3.5448 1.1501 -1.4972 H 1 noname 0.0682 24 H4 3.1173 2.9856 -1.3852 H 1 noname 0.0682 25 H5 -3.8194 -2.4530 -0.3555 H 1 noname 0.0622 26 H6 -0.0715 -4.5513 -0.3154 H 1 noname 0.0622 27 H7 2.4483 4.6513 1.3943 H 1 noname 0.2217 28 H8 -2.5479 -4.5804 -0.4453 H 1 noname 0.0622 29 H9 5.8362 1.6202 0.6370 H 1 noname 0.2213 @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 2 19 14 18 1 20 15 19 2 21 15 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 13 25 1 27 14 26 1 28 17 27 1 29 18 28 1 30 20 29 1 @SUBSTRUCTURE 1 noname 1