@MOLECULE DB02063 41 43 1 SMALL USER_CHARGES @ATOM 1 Br1 5.1417 5.2294 -0.2224 Br 1 noname -0.0516 2 C1 4.7189 3.4279 -0.0661 C.2 1 noname -0.0353 3 C2 3.3898 3.0217 -0.0859 C.2 1 noname 0.0107 4 C3 5.7317 2.4857 0.0707 C.2 1 noname -0.0286 5 O1 2.4062 3.9367 -0.2188 O.3 1 noname -0.8344 6 C4 3.0734 1.6732 0.0310 C.2 1 noname -0.0367 7 C5 5.4153 1.1373 0.1876 C.2 1 noname -0.0713 8 C6 1.7442 1.2670 0.0112 C.2 1 noname -0.0242 9 C7 4.0861 0.7310 0.1678 C.2 1 noname -0.0303 10 C8 6.4790 0.1476 0.3313 C.3 1 noname 0.0696 11 N1 1.3341 -0.0152 0.1175 N.2 1 noname -0.2273 12 N2 0.6896 2.1025 -0.1171 N.3 1 noname -0.0275 13 C9 6.0287 -1.1783 -0.2852 C.2 1 noname 0.1385 14 C10 6.7725 -0.0492 1.7479 C.3 1 noname 0.0014 15 C11 -0.0117 -0.0020 0.0517 C.2 1 noname 0.0085 16 C12 -0.4191 1.3432 -0.0517 C.2 1 noname -0.0551 17 O2 6.6758 -1.6801 -1.2297 O.2 1 noname -0.2533 18 O3 4.9326 -1.8063 0.1908 O.3 1 noname -0.2169 19 C13 7.8363 -1.0389 1.8916 C.2 1 noname -0.0703 20 C14 -0.9462 -1.0795 0.1153 C.2 1 noname -0.0032 21 C15 -1.7990 1.7214 -0.0409 C.2 1 noname -0.0135 22 O4 8.2436 -1.3579 3.0295 O.2 1 noname -0.4812 23 O5 8.3799 -1.6094 0.7955 O.3 1 noname -0.4812 24 C16 -2.3254 -0.7199 0.0867 C.2 1 noname -0.0213 25 C17 -2.7431 0.6555 0.0302 C.2 1 noname -0.0130 26 C18 -4.0716 0.9461 0.0450 C.2 1 noname -0.0746 27 N3 -4.9294 0.0050 0.1084 N.2 1 noname -0.2743 28 N4 -4.4699 2.1931 -0.0058 N.3 1 noname -0.1372 29 H1 6.7740 2.8043 0.0862 H 1 noname 0.0637 30 H2 3.8380 -0.3264 0.2595 H 1 noname 0.0632 31 H3 7.3750 0.5389 -0.1505 H 1 noname 0.0455 32 H4 0.7237 3.1045 -0.2388 H 1 noname 0.1543 33 H5 7.1687 0.8951 2.1213 H 1 noname 0.0263 34 H6 5.8783 -0.4809 2.1975 H 1 noname 0.0263 35 H7 4.9496 -1.7965 1.1506 H 1 noname 0.2213 36 H8 -0.6246 -2.1188 0.1820 H 1 noname 0.0646 37 H9 -2.1137 2.7641 -0.0845 H 1 noname 0.0650 38 H10 -3.0745 -1.5113 0.1085 H 1 noname 0.0630 39 H11 -5.1241 -0.2085 1.0762 H 1 noname 0.1888 40 H12 -3.7902 2.9399 -0.0254 H 1 noname 0.1257 41 H13 -5.4566 2.4077 -0.0254 H 1 noname 0.1257 @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 6 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 16 2 22 16 21 1 23 19 22 2 24 19 23 1 25 20 24 2 26 21 25 2 27 24 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 4 29 1 32 9 30 1 33 10 31 1 34 12 32 1 35 14 33 1 36 14 34 1 37 18 35 1 38 20 36 1 39 21 37 1 40 24 38 1 41 27 39 1 42 28 40 1 43 28 41 1 @SUBSTRUCTURE 1 noname 1