@MOLECULE 85784741 29 30 1 SMALL USER_CHARGES @ATOM 1 Br1 3.2125 1.3730 2.1320 Br 1 noname -0.0450 2 Br2 2.1624 2.0823 -3.4596 Br 1 noname -0.0479 3 O1 1.2521 -0.8400 1.7128 O.3 1 noname -0.2699 4 O2 -1.0443 -1.6834 -1.4463 O.2 1 noname -0.2930 5 O3 3.5722 2.4464 -0.7268 O.3 1 noname -0.2693 6 O4 -4.5877 -3.3087 -0.1534 O.3 1 noname -0.2182 7 O5 -2.5213 -3.3997 -1.0447 O.2 1 noname -0.2584 8 C1 0.3944 -0.2333 -0.4942 C.2 1 noname 0.0102 9 C2 -1.6562 -1.0973 0.7548 C.2 1 noname 0.0333 10 C3 -0.7975 -1.0362 -0.4021 C.2 1 noname 0.0805 11 C4 -2.7581 -2.0420 0.8843 C.2 1 noname 0.0337 12 C5 1.2944 -0.0494 0.6014 C.2 1 noname 0.0724 13 C6 0.6628 0.4505 -1.7105 C.2 1 noname 0.0258 14 C7 -1.4364 -0.2240 1.8915 C.2 1 noname -0.0033 15 C8 2.2778 0.9488 0.5711 C.2 1 noname 0.0474 16 C9 1.7386 1.3442 -1.7995 C.2 1 noname 0.0094 17 C10 2.5220 1.6128 -0.6532 C.2 1 noname 0.0721 18 C11 -3.4320 -2.2139 2.1356 C.2 1 noname 0.0050 19 C12 -2.0965 -0.4375 3.1302 C.2 1 noname -0.0244 20 C13 -3.0844 -1.4386 3.2630 C.2 1 noname -0.0263 21 C14 -3.2845 -2.9562 -0.1596 C.2 1 noname 0.0928 22 H1 0.0750 0.2992 -2.5473 H 1 noname 0.0644 23 H2 -0.8034 0.5949 1.8686 H 1 noname 0.0630 24 H3 -4.1754 -2.9079 2.2138 H 1 noname 0.0631 25 H4 -1.8541 0.1399 3.9353 H 1 noname 0.0622 26 H5 -3.5402 -1.5991 4.1613 H 1 noname 0.0622 27 H6 0.9314 -1.7328 1.4666 H 1 noname 0.2182 28 H7 3.6199 2.8332 -1.6260 H 1 noname 0.2182 29 H8 -5.0435 -3.5151 -0.9960 H 1 noname 0.2216 @BOND 1 1 15 1 2 2 16 1 3 3 12 1 4 3 27 1 5 4 10 2 6 5 17 1 7 5 28 1 8 6 21 1 9 6 29 1 10 7 21 2 11 8 10 1 12 8 12 1 13 8 13 2 14 9 10 1 15 9 11 1 16 9 14 2 17 11 18 2 18 11 21 1 19 12 15 2 20 13 16 1 21 13 22 1 22 14 19 1 23 14 23 1 24 15 17 1 25 16 17 2 26 18 20 1 27 18 24 1 28 19 20 2 29 19 25 1 30 20 26 1 @SUBSTRUCTURE 1 noname 1