@MOLECULE DB03312 32 33 1 SMALL USER_CHARGES @ATOM 1 Br1 2.7797 2.6229 -4.3087 Br 1 noname -0.0594 2 C1 2.0116 1.8874 -2.8231 C.2 1 noname -0.0215 3 C2 1.8953 2.6056 -1.7097 C.2 1 noname -0.0070 4 C3 1.3236 2.0580 -0.6039 C.2 1 noname 0.0183 5 C4 1.1690 2.7665 0.6120 C.2 1 noname 0.0472 6 C5 0.8306 0.7269 -0.5701 C.2 1 noname -0.0349 7 O1 1.6175 4.0376 0.6877 O.3 1 noname -0.2544 8 N1 0.5762 2.2025 1.7212 N.2 1 noname -0.1253 9 N2 0.2451 0.1734 0.5567 N.3 1 noname 0.0591 10 C6 0.0967 0.9188 1.7153 C.2 1 noname 0.1097 11 C7 -0.2256 -1.1821 0.4248 C.3 1 noname 0.1256 12 O2 -0.4581 0.4346 2.7253 O.2 1 noname -0.2474 13 O3 -1.5835 -1.1827 -0.0198 O.3 1 noname -0.3537 14 C8 -0.1863 -2.1370 1.6392 C.3 1 noname 0.0167 15 C9 -1.8978 -2.5733 0.0604 C.3 1 noname 0.1087 16 C10 -1.2839 -3.1501 1.3398 C.3 1 noname 0.0864 17 C11 -3.4170 -2.7515 0.0984 C.3 1 noname 0.0721 18 O4 -0.6985 -4.4124 1.0565 O.3 1 noname -0.3900 19 O5 -3.9874 -2.2046 -1.0814 O.3 1 noname -0.3934 20 H1 1.5774 0.9188 -2.5751 H 1 noname 0.0703 21 H2 2.2643 3.6312 -1.7037 H 1 noname 0.0636 22 H3 0.9055 0.0965 -1.4561 H 1 noname 0.0765 23 H4 1.7070 4.2910 1.6093 H 1 noname 0.2199 24 H5 0.4850 -1.5172 -0.3307 H 1 noname 0.0788 25 H6 0.7668 -2.6657 1.6257 H 1 noname 0.0335 26 H7 -0.4851 -1.5748 2.5240 H 1 noname 0.0335 27 H8 -1.4717 -3.0319 -0.8319 H 1 noname 0.0655 28 H9 -1.9747 -3.3617 2.1559 H 1 noname 0.0629 29 H10 -3.6328 -3.8192 0.0578 H 1 noname 0.0591 30 H11 -3.8074 -2.1473 0.9173 H 1 noname 0.0591 31 H12 -0.4906 -4.8607 1.8796 H 1 noname 0.2105 32 H13 -4.2676 -2.9166 -1.6611 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 8 10 1 10 11 9 1 11 9 10 1 12 10 12 2 13 11 13 1 14 11 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 1 21 2 20 1 22 3 21 1 23 6 22 1 24 7 23 1 25 11 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 18 31 1 33 19 32 1 @SUBSTRUCTURE 1 noname 1