@MOLECULE DB07445 30 31 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.9534 -1.6616 -0.0000 Br 1 noname -0.0450 2 C1 -0.0358 -0.0471 0.0000 C.2 1 noname 0.0416 3 C2 1.3989 -0.0241 -0.0000 C.2 1 noname 0.0622 4 C3 -0.7480 1.1937 0.0000 C.2 1 noname 0.0554 5 O1 2.0655 -1.1980 -0.0000 O.3 1 noname -0.2707 6 C4 2.1522 1.1935 0.0000 C.2 1 noname 0.0033 7 O2 -2.0979 1.2129 0.0000 O.3 1 noname -0.2729 8 C5 0.0012 2.4170 -0.0000 C.2 1 noname -0.0046 9 Br2 4.0089 1.1649 -0.0000 Br 1 noname -0.0479 10 C6 1.4454 2.4191 0.0000 C.2 1 noname 0.0069 11 C7 -0.6871 3.5937 0.0000 C.2 1 noname 0.0248 12 N1 -0.0645 4.7107 -0.0000 N.2 1 noname -0.2689 13 N2 -0.6931 5.7446 0.0000 N.3 1 noname 0.0620 14 C8 0.0776 6.9148 -0.0000 C.2 1 noname 0.0620 15 O3 1.3275 6.9016 0.0000 O.2 1 noname -0.2826 16 C9 -0.6945 8.1426 -0.0000 C.2 1 noname 0.0242 17 C10 0.0523 9.3533 -0.0000 C.2 1 noname 0.0413 18 C11 -2.1243 8.1549 -0.0000 C.2 1 noname 0.0042 19 N3 -0.6765 10.5190 0.0000 N.2 1 noname -0.2397 20 C12 -2.8423 9.3715 0.0000 C.2 1 noname -0.0110 21 C13 -2.0554 10.5624 0.0000 C.2 1 noname 0.0138 22 H1 2.2235 -1.4763 0.9051 H 1 noname 0.2182 23 H2 -2.4179 1.2175 0.9051 H 1 noname 0.2182 24 H3 2.0066 3.3535 0.0000 H 1 noname 0.0643 25 H4 -1.7760 3.6433 0.0000 H 1 noname 0.0860 26 H5 -1.6983 5.6466 0.0000 H 1 noname 0.1593 27 H6 1.1418 9.3865 -0.0000 H 1 noname 0.0847 28 H7 -2.6790 7.2166 -0.0000 H 1 noname 0.0631 29 H8 -3.9321 9.3902 0.0000 H 1 noname 0.0639 30 H9 -2.5268 11.5452 0.0000 H 1 noname 0.0839 @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 6 9 1 9 6 10 2 10 8 11 1 11 8 10 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 5 22 1 24 7 23 1 25 10 24 1 26 11 25 1 27 13 26 1 28 17 27 1 29 18 28 1 30 20 29 1 31 21 30 1 @SUBSTRUCTURE 1 noname 1