@MOLECULE 118796523 30 33 1 SMALL USER_CHARGES @ATOM 1 Br1 3.9683 0.9235 0.4540 Br 1 noname -0.0493 2 O1 3.1460 -1.4302 -0.8018 O.2 1 noname -0.2703 3 O2 1.5117 -3.3940 0.9079 O.2 1 noname -0.2717 4 C1 -0.1059 0.1566 -0.3308 C.2 1 noname 0.0204 5 C2 1.3183 0.0247 -0.1386 C.2 1 noname 0.0307 6 C3 -0.8660 -1.0422 -0.6517 C.2 1 noname 0.0084 7 C4 0.0705 2.5223 0.2591 C.2 1 noname -0.0107 8 C5 -0.2870 -2.3347 -0.3263 C.2 1 noname 0.0016 9 C6 1.5015 2.3695 0.4267 C.2 1 noname -0.0057 10 C7 -0.7311 1.4222 -0.1181 C.2 1 noname -0.0154 11 C8 2.1351 1.1199 0.2319 C.2 1 noname 0.0401 12 C9 2.0024 -1.2899 -0.3169 C.2 1 noname 0.1338 13 C10 1.1093 -2.4621 0.1784 C.2 1 noname 0.1276 14 C11 -2.1703 -0.9984 -1.2574 C.2 1 noname -0.0303 15 C12 -1.0363 -3.5414 -0.4813 C.2 1 noname -0.0072 16 C13 -0.5579 3.7839 0.4680 C.2 1 noname -0.0417 17 C14 2.3054 3.4847 0.7995 C.2 1 noname -0.0384 18 C15 -2.8995 -2.2040 -1.4301 C.2 1 noname -0.0311 19 C16 -2.3482 -3.4520 -1.0264 C.2 1 noname -0.0432 20 C17 0.2589 4.8953 0.8414 C.2 1 noname -0.0563 21 C18 1.6703 4.7479 1.0046 C.2 1 noname -0.0555 22 H1 -1.7385 1.5301 -0.2364 H 1 noname 0.0635 23 H2 -2.5675 -0.1090 -1.5601 H 1 noname 0.0629 24 H3 -0.6421 -4.4418 -0.2089 H 1 noname 0.0630 25 H4 -1.5658 3.8911 0.3538 H 1 noname 0.0629 26 H5 3.3135 3.3836 0.9176 H 1 noname 0.0629 27 H6 -3.8293 -2.1754 -1.8484 H 1 noname 0.0622 28 H7 -2.9048 -4.3005 -1.1297 H 1 noname 0.0622 29 H8 -0.1721 5.8072 0.9937 H 1 noname 0.0622 30 H9 2.2326 5.5559 1.2713 H 1 noname 0.0622 @BOND 1 1 11 1 2 2 12 2 3 3 13 2 4 4 5 1 5 4 6 1 6 4 10 2 7 5 11 2 8 5 12 1 9 6 8 1 10 6 14 2 11 7 9 1 12 7 10 1 13 7 16 2 14 8 13 1 15 8 15 2 16 9 11 1 17 9 17 2 18 10 22 1 19 12 13 1 20 14 18 1 21 14 23 1 22 15 19 1 23 15 24 1 24 16 20 1 25 16 25 1 26 17 21 1 27 17 26 1 28 18 19 2 29 18 27 1 30 19 28 1 31 20 21 2 32 20 29 1 33 21 30 1 @SUBSTRUCTURE 1 noname 1