@MOLECULE s-butyl 2-methylbutanethioate 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.6787 0.6517 0.0351 C.3 1 UNL111 -0.4349 2 C 3.3487 0.2890 -0.6208 C.3 1 UNL111 -0.2486 3 C 2.3277 -0.2165 0.4175 C.3 1 UNL111 -0.1742 4 H 2.3597 0.4544 1.3117 H 1 UNL111 0.1664 5 C 2.6196 -1.6514 0.8629 C.3 1 UNL111 -0.4377 6 C 0.9708 -0.2149 -0.2465 C.2 1 UNL111 0.4233 7 O 0.6786 -0.8931 -1.1895 O.2 1 UNL111 -0.4335 8 S -0.2259 0.9368 0.4872 S.3 1 UNL111 -0.1392 9 C -1.7403 0.6509 -0.5096 C.3 1 UNL111 -0.3021 10 C -2.8819 0.1444 0.3643 C.3 1 UNL111 -0.2682 11 C -4.1202 -0.1329 -0.5043 C.3 1 UNL111 -0.2505 12 C -5.3034 -0.5602 0.3629 C.3 1 UNL111 -0.4382 13 H 4.5565 1.4351 0.7921 H 1 UNL111 0.1449 14 H 5.1380 -0.2133 0.5253 H 1 UNL111 0.1443 15 H 5.3949 1.0237 -0.7074 H 1 UNL111 0.1443 16 H 2.9443 1.1748 -1.1509 H 1 UNL111 0.1433 17 H 3.5017 -0.4817 -1.4027 H 1 UNL111 0.1527 18 H 3.6170 -1.7315 1.3106 H 1 UNL111 0.1526 19 H 1.8953 -1.9984 1.6095 H 1 UNL111 0.1502 20 H 2.5817 -2.3513 0.0164 H 1 UNL111 0.1626 21 H -2.0077 1.6052 -1.0009 H 1 UNL111 0.1615 22 H -1.5209 -0.0707 -1.3250 H 1 UNL111 0.1807 23 H -2.5954 -0.7827 0.9005 H 1 UNL111 0.1500 24 H -3.1382 0.8796 1.1518 H 1 UNL111 0.1460 25 H -4.3868 0.7681 -1.0882 H 1 UNL111 0.1351 26 H -3.8912 -0.9211 -1.2472 H 1 UNL111 0.1392 27 H -5.0661 -1.4508 0.9560 H 1 UNL111 0.1444 28 H -5.5970 0.2316 1.0611 H 1 UNL111 0.1427 29 H -6.1795 -0.7988 -0.2507 H 1 UNL111 0.1430 @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 11 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 10 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1