@MOLECULE 69396807 31 31 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.2425 0.8803 1.9858 Br 1 noname -0.0504 2 O1 3.0597 -0.5629 -2.7951 O.3 1 noname -0.2671 3 O2 4.1087 1.0454 -0.8405 O.3 1 noname -0.2674 4 N1 -2.4629 -2.7350 0.4965 N.3 1 noname -0.3276 5 C1 -1.1146 -0.8883 -0.3644 C.3 1 noname 0.0213 6 C2 -1.0968 -2.2293 0.3720 C.3 1 noname 0.0052 7 C3 0.2496 -0.3833 -0.4887 C.2 1 noname -0.0333 8 C4 -0.4948 -2.0380 1.7655 C.3 1 noname -0.0497 9 C5 1.0163 -0.7183 -1.5987 C.2 1 noname -0.0165 10 C6 0.7818 0.4326 0.5029 C.2 1 noname -0.0294 11 C7 2.3151 -0.2375 -1.7171 C.2 1 noname 0.0267 12 C8 2.8473 0.5784 -0.7255 C.2 1 noname 0.0255 13 C9 2.0806 0.9135 0.3845 C.2 1 noname 0.0015 14 C10 3.7796 -1.7579 -2.5300 C.3 1 noname 0.0424 15 C11 4.0922 2.2900 -1.5239 C.3 1 noname 0.0424 16 H1 -1.7168 -0.1737 0.1966 H 1 noname 0.0332 17 H2 -1.5434 -1.0246 -1.3572 H 1 noname 0.0332 18 H3 -0.4945 -2.9439 -0.1890 H 1 noname 0.0462 19 H4 0.5237 -1.6609 1.6727 H 1 noname 0.0246 20 H5 -1.0971 -1.3234 2.3265 H 1 noname 0.0246 21 H6 -0.4822 -2.9933 2.2901 H 1 noname 0.0246 22 H7 0.6258 -1.3170 -2.3264 H 1 noname 0.0654 23 H8 -2.4510 -3.6308 0.9884 H 1 noname 0.1186 24 H9 -3.0276 -2.0650 1.0225 H 1 noname 0.1186 25 H10 2.4711 1.5122 1.1121 H 1 noname 0.0663 26 H11 4.3807 -2.0206 -3.4004 H 1 noname 0.0535 27 H12 3.0784 -2.5645 -2.3158 H 1 noname 0.0535 28 H13 4.4321 -1.6058 -1.6702 H 1 noname 0.0535 29 H14 5.1107 2.6670 -1.6168 H 1 noname 0.0535 30 H15 3.4899 3.0046 -0.9629 H 1 noname 0.0535 31 H16 3.6633 2.1537 -2.5167 H 1 noname 0.0535 @BOND 1 1 10 1 2 2 11 1 3 2 14 1 4 3 12 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 8 1 14 6 18 1 15 7 9 2 16 7 10 1 17 8 19 1 18 8 20 1 19 8 21 1 20 9 11 1 21 9 22 1 22 10 13 2 23 11 12 2 24 12 13 1 25 13 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