@MOLECULE n-acetyl-s-(2-bromo-3,6-dihydroxyphenyl)-l-cysteine 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 BR 2.0983 -2.5409 -0.2059 Br 1 UNK11 -0.0025 2 S -0.0708 -0.1651 -0.9081 S.3 1 UNK11 0.0674 3 O -2.8201 -2.0702 -1.3202 O.3 1 UNK11 -0.5583 4 O 0.9595 2.5154 -0.5574 O.3 1 UNK11 -0.4340 5 O -2.1392 -3.0840 0.5466 O.2 1 UNK11 -0.4844 6 O 4.8715 -1.1652 0.4429 O.3 1 UNK11 -0.4515 7 O -3.5134 1.5862 1.5643 O.2 0 UNK0 -0.5396 8 N -3.1469 0.2786 -0.2378 N.am 1 UNK1 -0.6074 9 C -2.3702 -0.6620 0.5623 C.3 1 UNK1 0.0439 10 C -0.9065 -0.2360 0.7307 C.3 1 UNK1 -0.3603 11 C 1.5747 0.2621 -0.4118 C.ar 1 UNK1 -0.1728 12 C -2.4141 -2.0662 -0.0275 C.2 1 UNK1 0.6132 13 C 1.9415 1.6077 -0.3297 C.ar 1 UNK1 0.2515 14 C 2.5441 -0.7050 -0.1482 C.ar 1 UNK1 -0.1010 15 C -3.6405 1.4243 0.3684 C.2 0 UNK0 0.6202 16 C 3.8459 -0.3234 0.1681 C.ar 1 UNK1 0.2028 17 C 3.2515 2.0039 -0.0162 C.ar 1 UNK1 -0.2503 18 C 4.2061 1.0351 0.2318 C.ar 1 UNK1 -0.1318 19 C -4.3428 2.3870 -0.5434 C.3 0 UNK0 -0.5283 20 H -2.8375 -0.7147 1.6014 H 1 UNK1 0.2051 21 H -0.3738 -0.9359 1.4031 H 1 UNK1 0.1800 22 H -0.8644 0.7623 1.2150 H 1 UNK1 0.1897 23 H -3.1427 0.1558 -1.2403 H 1 UNK1 0.3331 24 H 3.5103 3.0591 0.0325 H 1 UNK1 0.1707 25 H 5.2367 1.2966 0.4792 H 1 UNK1 0.1842 26 H -4.8825 3.1439 0.0493 H 0 UNK0 0.1867 27 H -3.6274 2.9261 -1.1813 H 0 UNK0 0.1789 28 H -5.0771 1.8947 -1.1939 H 0 UNK0 0.1741 29 H -2.7955 -2.9671 -1.7393 H 1 UNK1 0.3623 30 H 1.2951 3.4456 -0.4951 H 1 UNK1 0.3238 31 H 4.6267 -2.1226 0.3915 H 1 UNK1 0.3346 @BOND 1 1 14 1 2 2 10 1 3 2 11 1 4 3 12 1 5 3 29 1 6 4 13 1 7 4 30 1 8 5 12 2 9 6 16 1 10 6 31 1 11 7 15 2 12 8 9 1 13 8 15 am 14 8 23 1 15 9 10 1 16 9 12 1 17 9 20 1 18 10 21 1 19 10 22 1 20 11 13 ar 21 11 14 ar 22 13 17 ar 23 14 16 ar 24 15 19 1 25 16 18 ar 26 17 18 ar 27 17 24 1 28 18 25 1 29 19 26 1 30 19 27 1 31 19 28 1