@MOLECULE DB07230 28 30 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.0130 -0.8225 -2.4373 Br 1 noname -0.0493 2 C1 0.8550 -0.2854 -0.9220 C.2 1 noname 0.0282 3 C2 2.0660 0.2633 -0.8646 C.2 1 noname 0.0431 4 C3 0.3803 -0.3748 0.3450 C.2 1 noname -0.0075 5 C4 2.8252 0.4918 -1.9697 C.2 1 noname -0.0481 6 C5 2.5066 0.5962 0.4717 C.2 1 noname 0.0838 7 C6 1.3345 0.1691 1.2235 C.2 1 noname 0.0127 8 C7 -0.8609 -0.8943 0.7975 C.2 1 noname -0.0175 9 C8 2.2144 0.7568 -3.1898 C.2 1 noname -0.0260 10 C9 4.2118 0.4602 -1.8790 C.2 1 noname -0.0260 11 O1 3.5793 1.1022 0.8662 O.2 1 noname -0.2933 12 C10 1.1121 0.2359 2.6250 C.2 1 noname 0.0146 13 C11 -1.1270 -0.7943 2.2030 C.2 1 noname -0.0080 14 C12 2.9902 0.9903 -4.3193 C.2 1 noname -0.0251 15 C13 4.9877 0.6937 -3.0084 C.2 1 noname -0.0251 16 C14 -0.1508 -0.2392 3.1048 C.2 1 noname 0.0178 17 C15 4.3769 0.9588 -4.2285 C.2 1 noname 0.0093 18 O2 -0.4308 -0.1655 4.4234 O.3 1 noname -0.2844 19 O3 5.1305 1.1855 -5.3255 O.3 1 noname -0.2851 20 H1 -1.5706 -1.3452 0.1039 H 1 noname 0.0630 21 H2 1.1270 0.7815 -3.2610 H 1 noname 0.0630 22 H3 4.6908 0.2524 -0.9221 H 1 noname 0.0630 23 H4 1.8723 0.6317 3.2984 H 1 noname 0.0657 24 H5 -2.0835 -1.1448 2.5909 H 1 noname 0.0650 25 H6 2.5113 1.1981 -5.2761 H 1 noname 0.0650 26 H7 6.0751 0.6690 -2.9372 H 1 noname 0.0650 27 H8 -0.5074 -1.0518 4.7843 H 1 noname 0.2181 28 H9 5.3952 0.3470 -5.7108 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 6 7 1 12 7 12 1 13 8 13 2 14 9 14 1 15 10 15 2 16 12 16 2 17 13 16 1 18 14 17 2 19 15 17 1 20 16 18 1 21 17 19 1 22 8 20 1 23 9 21 1 24 10 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 18 27 1 30 19 28 1 @SUBSTRUCTURE 1 noname 1