@MOLECULE n-acetyl-s-(2-methylbenzyl)-l-cysteine 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8832 -2.0120 -0.0759 S.3 1 UNK1111111111 -0.0051 2 O 3.1074 0.2194 -1.6411 O.3 1 UNK1111111111 -0.5467 3 O 4.3230 -0.1518 0.1900 O.2 1 UNK1111111111 -0.4958 4 O 0.2863 2.4151 1.3424 O.2 0 UNK0 -0.5551 5 N 1.0264 1.1660 -0.3828 N.am 1 UNK1 -0.6039 6 C 2.0008 0.5013 0.4687 C.3 1 UNK1 0.0395 7 C 1.4645 -0.7737 1.1386 C.3 1 UNK1 -0.3701 8 C -0.8514 -2.3425 0.4231 C.3 1 UNK1 -0.3309 9 C -1.7737 -1.2594 -0.0137 C.ar 1 UNK1 -0.0351 10 C -2.3097 -0.3200 0.8765 C.ar 1 UNK1 0.0310 11 C -2.1363 -1.2108 -1.3660 C.ar 1 UNK1 -0.1488 12 C 3.2685 0.1528 -0.2993 C.2 1 UNK1 0.6100 13 C -3.2211 0.6320 0.4021 C.ar 1 UNK1 -0.1824 14 C -1.9467 -0.2585 2.3212 C.3 1 UNK1 -0.4657 15 C -3.0310 -0.2535 -1.8290 C.ar 1 UNK1 -0.1725 16 C -3.5853 0.6654 -0.9386 C.ar 1 UNK1 -0.1494 17 C 0.1910 2.1261 0.1659 C.2 0 UNK0 0.6238 18 C -0.7625 2.7751 -0.7900 C.3 0 UNK0 -0.5331 19 H 2.3024 1.2254 1.2981 H 1 UNK1 0.2070 20 H 2.2581 -1.2390 1.7595 H 1 UNK1 0.1846 21 H 0.6472 -0.4975 1.8350 H 1 UNK1 0.1839 22 H -0.9080 -2.5378 1.5112 H 1 UNK1 0.1677 23 H -1.1197 -3.3100 -0.0568 H 1 UNK1 0.1782 24 H 0.9035 0.8093 -1.3201 H 1 UNK1 0.3359 25 H -1.7152 -1.9335 -2.0650 H 1 UNK1 0.1570 26 H -3.6478 1.3556 1.0963 H 1 UNK1 0.1595 27 H -1.2275 0.5642 2.4996 H 1 UNK1 0.1840 28 H -2.8221 -0.0466 2.9539 H 1 UNK1 0.1648 29 H -1.5005 -1.1815 2.7087 H 1 UNK1 0.1514 30 H -3.3076 -0.2289 -2.8807 H 1 UNK1 0.1527 31 H -4.3040 1.4026 -1.2911 H 1 UNK1 0.1518 32 H -1.3219 3.5781 -0.2831 H 0 UNK0 0.1886 33 H -0.2480 3.2228 -1.6506 H 0 UNK0 0.1780 34 H -1.5036 2.0557 -1.1740 H 0 UNK0 0.1861 35 H 3.9221 -0.0305 -2.1472 H 1 UNK1 0.3591 @BOND 1 1 7 1 2 1 8 1 3 2 12 1 4 2 35 1 5 3 12 2 6 4 17 2 7 5 6 1 8 5 17 am 9 5 24 1 10 6 7 1 11 6 12 1 12 6 19 1 13 7 20 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 10 ar 19 9 11 ar 20 10 13 ar 21 10 14 1 22 11 15 ar 23 11 25 1 24 13 16 ar 25 13 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 16 ar 30 15 30 1 31 16 31 1 32 17 18 1 33 18 32 1 34 18 33 1 35 18 34 1