@MOLECULE s-(2-acetamidoethyl) (2e)-2-butenethioate 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4444 -0.4673 0.4206 S.3 1 UNL1111111111 -0.1242 2 O 4.2234 0.8138 0.3710 O.2 1 UNL1111111111 -0.5352 3 O -2.0738 1.5567 -0.0610 O.2 1 UNL1111111111 -0.4447 4 N 2.5806 -0.3178 -0.6923 N.am 1 UNL1111111111 -0.6146 5 C 1.7164 0.8629 -0.7434 C.3 1 UNL1111111111 -0.0527 6 C 0.7499 0.9196 0.4441 C.3 1 UNL1111111111 -0.3374 7 C 3.8091 -0.2440 -0.0574 C.2 1 UNL1111111111 0.6077 8 C 4.5809 -1.5319 0.0216 C.3 1 UNL1111111111 -0.5329 9 C -2.0232 0.3626 0.0722 C.2 1 UNL1111111111 0.4417 10 C -3.1670 -0.5421 -0.0014 C.2 1 UNL1111111111 -0.3513 11 C -4.4074 -0.0398 -0.1065 C.2 1 UNL1111111111 0.0300 12 C -5.6237 -0.8853 -0.1782 C.3 1 UNL1111111111 -0.4710 13 H 2.3571 1.7850 -0.7327 H 1 UNL1111111111 0.1760 14 H 1.1730 0.8723 -1.7159 H 1 UNL1111111111 0.1470 15 H 1.3083 0.8722 1.4012 H 1 UNL1111111111 0.1813 16 H 0.2090 1.8901 0.4505 H 1 UNL1111111111 0.1891 17 H 2.1837 -1.1934 -0.9823 H 1 UNL1111111111 0.3124 18 H 5.4955 -1.3847 0.6205 H 1 UNL1111111111 0.1894 19 H 4.0063 -2.3369 0.4951 H 1 UNL1111111111 0.1699 20 H 4.8982 -1.8731 -0.9728 H 1 UNL1111111111 0.1755 21 H -2.9780 -1.6141 0.0332 H 1 UNL1111111111 0.1808 22 H -4.5824 1.0429 -0.1422 H 1 UNL1111111111 0.1615 23 H -6.3051 -0.6737 0.6624 H 1 UNL1111111111 0.1700 24 H -5.4095 -1.9633 -0.1545 H 1 UNL1111111111 0.1625 25 H -6.1914 -0.6894 -1.1025 H 1 UNL1111111111 0.1692 @BOND 1 1 6 1 2 1 9 1 3 2 7 2 4 3 9 2 5 4 5 1 6 4 7 am 7 4 17 1 8 5 6 1 9 5 13 1 10 5 14 1 11 6 15 1 12 6 16 1 13 7 8 1 14 8 18 1 15 8 19 1 16 8 20 1 17 9 10 1 18 10 11 2 19 10 21 1 20 11 12 1 21 11 22 1 22 12 23 1 23 12 24 1 24 12 25 1