@MOLECULE s-[4-(dimethylamino)benzyl]-n-[(2s)-2-methyl-3-sulfanylpropanoyl]-l-cysteine 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4575 1.6224 -0.5042 S.3 1 UNK1111111111 -0.0286 2 S 1.0671 -3.4683 -0.9262 S.3 0 UNK0 -0.2106 3 O 3.4040 -1.2185 -0.8883 O.2 0 UNK0 -0.5643 4 O 2.9693 2.5396 1.9529 O.3 1 UNK1 -0.5593 5 O 3.7168 3.7107 0.2103 O.2 1 UNK1 -0.4856 6 N 2.9029 0.2308 0.7598 N.am 1 UNK1 -0.5855 7 N -5.6749 -0.1190 0.5641 N.pl3 1 UNK1 -0.3836 8 C 3.1970 1.3608 -0.1211 C.3 1 UNK1 0.0411 9 C 2.5298 -2.1731 1.1591 C.3 0 UNK0 -0.1654 10 C 2.1436 1.5505 -1.2241 C.3 1 UNK1 -0.3683 11 C 2.9785 -1.0452 0.2385 C.2 0 UNK0 0.5834 12 C 1.1482 -2.6572 0.7195 C.3 0 UNK0 -0.3209 13 C -0.5536 0.7717 -1.7921 C.3 1 UNK1 -0.2989 14 C 3.5961 -3.2663 1.1533 C.3 0 UNK0 -0.4404 15 C -1.8802 0.5445 -1.1634 C.ar 1 UNK1 -0.0882 16 C 3.3305 2.6635 0.6534 C.2 1 UNK1 0.6121 17 C -4.3824 0.1216 0.0639 C.ar 1 UNK1 0.2265 18 C -2.8123 1.5820 -1.0766 C.ar 1 UNK1 -0.0827 19 C -2.2129 -0.7086 -0.6445 C.ar 1 UNK1 -0.0848 20 C -4.0436 1.3828 -0.4689 C.ar 1 UNK1 -0.2759 21 C -3.4407 -0.9233 -0.0340 C.ar 1 UNK1 -0.2759 22 C -6.4249 1.0550 1.0442 C.3 1 UNK1 -0.2558 23 C -5.8337 -1.2853 1.4501 C.3 1 UNK1 -0.2563 24 H 4.1991 1.1610 -0.6225 H 1 UNK1 0.1974 25 H 2.4338 -1.7936 2.2128 H 0 UNK0 0.1577 26 H 2.2218 0.7128 -1.9480 H 1 UNK1 0.1868 27 H 2.3452 2.4776 -1.7962 H 1 UNK1 0.1804 28 H 2.4366 0.4353 1.6345 H 1 UNK1 0.3361 29 H 0.7627 -3.4025 1.4445 H 0 UNK0 0.1702 30 H 0.4272 -1.8137 0.7277 H 0 UNK0 0.1699 31 H -0.6241 1.4058 -2.6960 H 1 UNK1 0.1631 32 H -0.0718 -0.1729 -2.1081 H 1 UNK1 0.1652 33 H 3.9129 -3.5331 0.1338 H 0 UNK0 0.1733 34 H 3.2360 -4.1852 1.6312 H 0 UNK0 0.1563 35 H 4.5003 -2.9460 1.6857 H 0 UNK0 0.1506 36 H -2.5722 2.5645 -1.4857 H 1 UNK1 0.1541 37 H -1.5047 -1.5349 -0.7223 H 1 UNK1 0.1584 38 H -4.7436 2.2107 -0.4195 H 1 UNK1 0.1578 39 H -3.6659 -1.9115 0.3543 H 1 UNK1 0.1582 40 H 2.0414 -2.8077 -1.5786 H 0 UNK0 0.1999 41 H -5.8866 1.6350 1.8109 H 1 UNK1 0.1330 42 H -6.6501 1.7161 0.1870 H 1 UNK1 0.1545 43 H -7.3962 0.7420 1.4615 H 1 UNK1 0.1469 44 H -5.6366 -2.2082 0.8740 H 1 UNK1 0.1547 45 H -5.1685 -1.2628 2.3280 H 1 UNK1 0.1317 46 H -6.8760 -1.3542 1.8033 H 1 UNK1 0.1472 47 H 3.0128 3.3906 2.4585 H 1 UNK1 0.3645 @BOND 1 1 10 1 2 1 13 1 3 2 12 1 4 2 40 1 5 3 11 2 6 4 16 1 7 4 47 1 8 5 16 2 9 6 8 1 10 6 11 am 11 6 28 1 12 7 17 1 13 7 22 1 14 7 23 1 15 8 10 1 16 8 16 1 17 8 24 1 18 9 11 1 19 9 12 1 20 9 14 1 21 9 25 1 22 10 26 1 23 10 27 1 24 12 29 1 25 12 30 1 26 13 15 1 27 13 31 1 28 13 32 1 29 14 33 1 30 14 34 1 31 14 35 1 32 15 18 ar 33 15 19 ar 34 17 20 ar 35 17 21 ar 36 18 20 ar 37 18 36 1 38 19 21 ar 39 19 37 1 40 20 38 1 41 21 39 1 42 22 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 23 46 1