@MOLECULE s-isobutyl (2s)-2-methylbutanethioate 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.4269 -0.6693 0.1174 C.3 1 UNL111 -0.4352 2 C 3.0989 -0.4245 -0.5953 C.3 1 UNL111 -0.2481 3 C 2.0721 0.2370 0.3449 C.3 1 UNL111 -0.1741 4 H 2.1215 -0.2645 1.3434 H 1 UNL111 0.1665 5 C 2.3428 1.7322 0.5277 C.3 1 UNL111 -0.4380 6 C 0.7101 0.0936 -0.2935 C.2 1 UNL111 0.4229 7 O 0.3815 0.6272 -1.3137 O.2 1 UNL111 -0.4329 8 S -0.4306 -0.9957 0.6069 S.3 1 UNL111 -0.1401 9 C -1.9844 -0.8602 -0.3552 C.3 1 UNL111 -0.3164 10 C -3.0473 -0.0110 0.3525 C.3 1 UNL111 -0.0526 11 C -2.6499 1.4677 0.4042 C.3 1 UNL111 -0.4558 12 C -4.3730 -0.1619 -0.4111 C.3 1 UNL111 -0.4578 13 H 4.8670 0.2637 0.4872 H 1 UNL111 0.1441 14 H 4.3078 -1.3421 0.9749 H 1 UNL111 0.1451 15 H 5.1579 -1.1285 -0.5587 H 1 UNL111 0.1442 16 H 3.2523 0.2103 -1.4906 H 1 UNL111 0.1521 17 H 2.7019 -1.3866 -0.9771 H 1 UNL111 0.1437 18 H 2.2386 2.2793 -0.4200 H 1 UNL111 0.1632 19 H 1.6493 2.1839 1.2465 H 1 UNL111 0.1490 20 H 3.3604 1.9071 0.8961 H 1 UNL111 0.1527 21 H -1.7651 -0.4437 -1.3605 H 1 UNL111 0.1809 22 H -2.3527 -1.8910 -0.5170 H 1 UNL111 0.1620 23 H -3.1982 -0.3816 1.3966 H 1 UNL111 0.1385 24 H -1.8028 1.6414 1.0761 H 1 UNL111 0.1479 25 H -2.3658 1.8449 -0.5856 H 1 UNL111 0.1538 26 H -3.4774 2.0876 0.7668 H 1 UNL111 0.1444 27 H -4.7004 -1.2057 -0.4502 H 1 UNL111 0.1423 28 H -5.1715 0.4134 0.0706 H 1 UNL111 0.1479 29 H -4.2858 0.2012 -1.4414 H 1 UNL111 0.1500 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1