@MOLECULE 60196332 31 31 1 SMALL USER_CHARGES @ATOM 1 Br1 2.3900 4.1106 -0.1669 Br 1 noname -0.0478 2 O1 2.0203 -1.0599 -0.4440 O.3 1 noname -0.2783 3 O2 -0.5375 3.6984 0.4762 O.3 1 noname -0.2729 4 N1 -2.0289 -2.7279 -1.1148 N.3 1 noname -0.3276 5 C1 -0.7057 -1.1308 0.1767 C.3 1 noname 0.0282 6 C2 -1.2866 -1.4711 -1.1972 C.3 1 noname 0.0053 7 C3 0.0356 0.1243 0.0944 C.2 1 noname -0.0136 8 C4 1.3902 0.1123 -0.2173 C.2 1 noname -0.0090 9 C5 -0.1491 -1.6160 -2.2102 C.3 1 noname -0.0497 10 C6 -0.6132 1.3312 0.3278 C.2 1 noname -0.0163 11 C7 0.0926 2.5262 0.2495 C.2 1 noname 0.0114 12 C8 2.0959 1.3072 -0.2957 C.2 1 noname 0.0032 13 C9 1.4471 2.5142 -0.0622 C.2 1 noname 0.0061 14 C10 2.5400 -1.5621 0.7783 C.3 1 noname 0.0423 15 C11 -1.0573 4.2005 -0.7461 C.3 1 noname 0.0423 16 H1 -1.5160 -1.0276 0.8984 H 1 noname 0.0332 17 H2 -0.0349 -1.9288 0.4953 H 1 noname 0.0332 18 H3 -1.9573 -0.6731 -1.5158 H 1 noname 0.0462 19 H4 0.4043 -0.6790 -2.2716 H 1 noname 0.0246 20 H5 -0.5630 -1.8584 -3.1890 H 1 noname 0.0246 21 H6 0.5216 -2.4139 -1.8916 H 1 noname 0.0246 22 H7 -1.6071 1.3400 0.5566 H 1 noname 0.0654 23 H8 -2.7887 -2.6311 -0.4382 H 1 noname 0.1186 24 H9 -2.4169 -2.9552 -2.0326 H 1 noname 0.1186 25 H10 3.0899 1.2984 -0.5244 H 1 noname 0.0663 26 H11 3.0488 -2.5085 0.5953 H 1 noname 0.0535 27 H12 1.7235 -1.7188 1.4832 H 1 noname 0.0535 28 H13 3.2467 -0.8443 1.1948 H 1 noname 0.0535 29 H14 -1.5660 5.1470 -0.5631 H 1 noname 0.0535 30 H15 -1.7640 3.4827 -1.1626 H 1 noname 0.0535 31 H16 -0.2408 4.3573 -1.4510 H 1 noname 0.0535 @BOND 1 1 13 1 2 2 8 1 3 2 14 1 4 3 11 1 5 3 15 1 6 6 4 1 7 4 23 1 8 4 24 1 9 5 6 1 10 5 7 1 11 5 16 1 12 5 17 1 13 6 9 1 14 6 18 1 15 7 8 1 16 7 10 2 17 8 12 2 18 9 19 1 19 9 20 1 20 9 21 1 21 10 11 1 22 10 22 1 23 11 13 2 24 12 13 1 25 12 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @SUBSTRUCTURE 1 noname 1