@MOLECULE n-acetyl-s-(4-bromophenyl)-l-cysteine 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 BR -5.1500 0.2650 0.2959 Br 1 UNK1111111111 -0.0440 2 S 1.1201 -0.3690 -0.9773 S.3 1 UNK1111111111 0.0123 3 O 4.3036 -1.7144 -1.0552 O.3 1 UNK1111111111 -0.5522 4 O 3.4353 -2.7410 0.7260 O.2 1 UNK1111111111 -0.4878 5 O 5.0210 1.6365 1.6348 O.2 0 UNK0 -0.5334 6 N 4.0289 0.7107 -0.1686 N.am 1 UNK1 -0.6067 7 C 3.3766 -0.3069 0.6410 C.3 1 UNK1 0.0378 8 C 1.8552 -0.1191 0.6921 C.3 1 UNK1 -0.3520 9 C 3.6831 -1.7181 0.1481 C.2 1 UNK1 0.6039 10 C -0.6124 -0.2112 -0.6132 C.ar 1 UNK1 -0.1033 11 C 4.8700 1.6371 0.4314 C.2 0 UNK0 0.6175 12 C -1.3241 0.8352 -1.1973 C.ar 1 UNK1 -0.1125 13 C -1.2499 -1.1348 0.2129 C.ar 1 UNK1 -0.1188 14 C 5.5260 2.6108 -0.5022 C.3 0 UNK0 -0.5276 15 C -2.6874 0.9750 -0.9361 C.ar 1 UNK1 -0.1651 16 C -2.6105 -0.9970 0.4851 C.ar 1 UNK1 -0.1620 17 C -3.3039 0.0617 -0.0897 C.ar 1 UNK1 -0.0054 18 H 3.7763 -0.2380 1.7093 H 1 UNK1 0.2153 19 H 1.6156 0.8997 1.0543 H 1 UNK1 0.1816 20 H 1.4082 -0.8282 1.4167 H 1 UNK1 0.1783 21 H 3.9291 0.6452 -1.1708 H 1 UNK1 0.3308 22 H -0.8330 1.5534 -1.8577 H 1 UNK1 0.1696 23 H -0.7026 -1.9755 0.6490 H 1 UNK1 0.1721 24 H 6.1122 3.3483 0.0720 H 0 UNK0 0.1896 25 H 6.2209 2.1112 -1.1915 H 0 UNK0 0.1779 26 H 4.7950 3.1705 -1.1006 H 0 UNK0 0.1754 27 H -3.2442 1.7936 -1.3933 H 1 UNK1 0.1735 28 H -3.1073 -1.7141 1.1400 H 1 UNK1 0.1750 29 H 4.4899 -2.6232 -1.4035 H 1 UNK1 0.3603 @BOND 1 1 17 1 2 2 8 1 3 2 10 1 4 3 9 1 5 3 29 1 6 4 9 2 7 5 11 2 8 6 7 1 9 6 11 am 10 6 21 1 11 7 8 1 12 7 9 1 13 7 18 1 14 8 19 1 15 8 20 1 16 10 12 ar 17 10 13 ar 18 11 14 1 19 12 15 ar 20 12 22 1 21 13 16 ar 22 13 23 1 23 14 24 1 24 14 25 1 25 14 26 1 26 15 17 ar 27 15 27 1 28 16 17 ar 29 16 28 1