@MOLECULE 60196331 31 31 1 SMALL USER_CHARGES @ATOM 1 Br1 4.6761 1.1681 1.4812 Br 1 noname -0.0478 2 O1 0.8049 -2.1884 2.3151 O.3 1 noname -0.2783 3 O2 2.5915 2.1853 -0.4613 O.3 1 noname -0.2729 4 N1 -2.1932 -2.6051 -0.9198 N.3 1 noname -0.3276 5 C1 -0.9156 -1.0281 0.4404 C.3 1 noname 0.0282 6 C2 -0.8524 -2.0785 -0.6703 C.3 1 noname 0.0053 7 C3 0.4234 -0.5022 0.6896 C.2 1 noname -0.0136 8 C4 1.2451 -1.1109 1.6312 C.2 1 noname -0.0090 9 C5 -0.3104 -1.4366 -1.9490 C.3 1 noname -0.0497 10 C6 0.8766 0.6072 -0.0146 C.2 1 noname -0.0163 11 C7 2.1514 1.1079 0.2226 C.2 1 noname 0.0114 12 C8 2.5199 -0.6102 1.8684 C.2 1 noname 0.0032 13 C9 2.9730 0.4992 1.1642 C.2 1 noname 0.0061 14 C10 0.1579 -1.7618 3.5050 C.3 1 noname 0.0423 15 C11 3.2386 1.7588 -1.6512 C.3 1 noname 0.0423 16 H1 -1.5741 -0.2151 0.1346 H 1 noname 0.0332 17 H2 -1.3017 -1.4854 1.3514 H 1 noname 0.0332 18 H3 -0.1938 -2.8915 -0.3645 H 1 noname 0.0462 19 H4 0.6893 -1.0440 -1.7629 H 1 noname 0.0246 20 H5 -0.9689 -0.6237 -2.2548 H 1 noname 0.0246 21 H6 -0.2654 -2.1849 -2.7403 H 1 noname 0.0246 22 H7 0.2737 1.0539 -0.7055 H 1 noname 0.0654 23 H8 -2.1510 -3.3067 -1.6618 H 1 noname 0.1186 24 H9 -2.8107 -1.8429 -1.2066 H 1 noname 0.1186 25 H10 3.1228 -1.0569 2.5593 H 1 noname 0.0663 26 H11 -0.1975 -2.6318 4.0573 H 1 noname 0.0535 27 H12 -0.6878 -1.1232 3.2498 H 1 noname 0.0535 28 H13 0.8622 -1.2030 4.1213 H 1 noname 0.0535 29 H14 3.5939 2.6287 -2.2035 H 1 noname 0.0535 30 H15 2.5343 1.2000 -2.2675 H 1 noname 0.0535 31 H16 4.0842 1.1201 -1.3960 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