@MOLECULE DB07493 30 33 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.1037 1.7552 4.5660 Br 1 noname -0.0508 2 C1 -0.3298 1.5354 2.7360 C.2 1 noname -0.0169 3 C2 0.4298 0.5424 2.0476 C.2 1 noname -0.0021 4 C3 -1.2619 2.3629 2.0371 C.2 1 noname -0.0163 5 C4 0.2308 0.4089 0.6370 C.2 1 noname -0.0024 6 C5 -1.4856 2.2167 0.6347 C.2 1 noname -0.0208 7 C6 0.8409 -0.4204 -0.3048 C.2 1 noname 0.0678 8 C7 -0.7241 1.2074 -0.0289 C.2 1 noname 0.0061 9 C8 0.1306 -0.2114 -1.5610 C.2 1 noname 0.1093 10 C9 1.9378 -1.2066 -0.2177 C.2 1 noname 0.0205 11 N1 -0.7830 0.8472 -1.3137 N.3 1 noname -0.1323 12 O1 0.2924 -0.8344 -2.6325 O.2 1 noname -0.2733 13 N2 2.5056 -1.8284 -1.2668 N.3 1 noname -0.0035 14 C10 2.8397 -1.2861 0.9255 C.2 1 noname 0.0769 15 C11 3.8180 -1.7044 -1.1224 C.2 1 noname 0.0098 16 O2 2.6129 -1.3532 2.1529 O.2 1 noname -0.2897 17 C12 4.0738 -1.2626 0.1877 C.2 1 noname -0.0184 18 C13 4.8468 -1.7999 -2.0980 C.2 1 noname -0.0466 19 C14 5.3559 -0.8177 0.5984 C.2 1 noname -0.0192 20 C15 6.1331 -1.3079 -1.7189 C.2 1 noname -0.0420 21 C16 6.3812 -0.8092 -0.3933 C.2 1 noname -0.0709 22 H1 1.1377 -0.0922 2.5808 H 1 noname 0.0641 23 H2 -1.8157 3.1239 2.5869 H 1 noname 0.0635 24 H3 -2.1997 2.8424 0.0992 H 1 noname 0.0639 25 H4 -1.4030 1.2923 -1.9752 H 1 noname 0.1374 26 H5 2.0333 -2.3016 -2.0239 H 1 noname 0.1343 27 H6 4.6597 -2.2273 -3.0831 H 1 noname 0.0639 28 H7 5.5436 -0.4987 1.6237 H 1 noname 0.0630 29 H8 6.9386 -1.3130 -2.4533 H 1 noname 0.0623 30 H9 7.3651 -0.4173 -0.1353 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 2 13 9 11 1 14 10 13 1 15 10 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 15 17 2 21 17 19 1 22 18 20 2 23 19 21 2 24 20 21 1 25 3 22 1 26 4 23 1 27 6 24 1 28 11 25 1 29 13 26 1 30 18 27 1 31 19 28 1 32 20 29 1 33 21 30 1 @SUBSTRUCTURE 1 noname 1