@MOLECULE 119081408 29 30 1 SMALL USER_CHARGES @ATOM 1 Br1 -5.0456 -3.3040 1.7905 Br 1 noname -0.0451 2 O1 -3.2280 -2.7180 -0.5167 O.3 1 noname -0.2701 3 O2 -1.1921 -1.5534 -1.6691 O.2 1 noname -0.2932 4 O3 -3.8059 -1.7232 4.1556 O.3 1 noname -0.2758 5 O4 1.0227 -2.3873 1.4419 O.3 1 noname -0.2182 6 O5 1.8631 -0.7219 2.7040 O.2 1 noname -0.2584 7 C1 0.4022 -0.2304 -0.6163 C.2 1 noname 0.0333 8 C2 -1.7242 -1.0766 0.5596 C.2 1 noname 0.0021 9 C3 -0.8549 -0.9696 -0.6008 C.2 1 noname 0.0791 10 C4 1.3696 -0.1742 0.4616 C.2 1 noname 0.0336 11 C5 -2.8194 -2.0137 0.5794 C.2 1 noname 0.0695 12 C6 -1.5249 -0.2651 1.7147 C.2 1 noname 0.0009 13 C7 0.6343 0.5497 -1.8014 C.2 1 noname -0.0033 14 C8 -3.5382 -2.2100 1.7832 C.2 1 noname 0.0390 15 C9 2.4098 0.8119 0.4571 C.2 1 noname 0.0050 16 C10 -2.1698 -0.5331 2.9321 C.2 1 noname -0.0250 17 C11 -3.1673 -1.5273 2.9683 C.2 1 noname 0.0478 18 C12 1.7112 1.4823 -1.8230 C.2 1 noname -0.0244 19 C13 2.5610 1.6361 -0.6919 C.2 1 noname -0.0264 20 C14 1.4317 -1.1101 1.5968 C.2 1 noname 0.0928 21 H1 -0.8466 0.5082 1.7268 H 1 noname 0.0632 22 H2 0.0341 0.4368 -2.6184 H 1 noname 0.0630 23 H3 3.0284 0.9202 1.2608 H 1 noname 0.0631 24 H4 -1.9206 -0.0170 3.7760 H 1 noname 0.0650 25 H5 1.8748 2.0453 -2.6577 H 1 noname 0.0622 26 H6 3.2904 2.3491 -0.7056 H 1 noname 0.0622 27 H7 -3.6033 -3.5772 -0.2317 H 1 noname 0.2182 28 H8 -3.3967 -1.1580 4.8437 H 1 noname 0.2182 29 H9 0.6455 -2.8767 2.2025 H 1 noname 0.2216 @BOND 1 1 14 1 2 2 11 1 3 2 27 1 4 3 9 2 5 4 17 1 6 4 28 1 7 5 20 1 8 5 29 1 9 6 20 2 10 7 9 1 11 7 10 1 12 7 13 2 13 8 9 1 14 8 11 2 15 8 12 1 16 10 15 2 17 10 20 1 18 11 14 1 19 12 16 2 20 12 21 1 21 13 18 1 22 13 22 1 23 14 17 2 24 15 19 1 25 15 23 1 26 16 17 1 27 16 24 1 28 18 19 2 29 18 25 1 30 19 26 1 @SUBSTRUCTURE 1 noname 1