@MOLECULE S-ethyl 5-methylhexanethioate 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9297 -0.1430 0.2612 C.3 1 UNL1 -0.0467 2 C 4.1514 -1.2666 -0.7579 C.3 1 UNL1 -0.0627 3 C 5.1437 0.7957 0.2731 C.3 1 UNL1 -0.0627 4 C 2.6573 0.6632 -0.0669 C.3 1 UNL1 -0.0503 5 C 1.3893 -0.1439 0.2282 C.3 1 UNL1 -0.0453 6 C 0.1344 0.6907 -0.0624 C.3 1 UNL1 0.0162 7 C -1.0939 -0.1401 0.1372 C.2 1 UNL1 0.1894 8 O -1.1053 -1.2872 0.4814 O.2 1 UNL1 -0.2852 9 S -2.6527 0.7357 -0.1958 S.3 1 UNL1 -0.0884 10 C -3.8866 -0.5998 0.1006 C.3 1 UNL1 -0.0019 11 C -5.2805 -0.0504 -0.1323 C.3 1 UNL1 -0.0558 12 H 3.8188 -0.5962 1.2760 H 1 UNL1 0.0295 13 H 4.2688 -0.8729 -1.7728 H 1 UNL1 0.0232 14 H 5.0523 -1.8433 -0.5216 H 1 UNL1 0.0232 15 H 3.3098 -1.9679 -0.7712 H 1 UNL1 0.0232 16 H 5.2797 1.2879 -0.6956 H 1 UNL1 0.0232 17 H 5.0392 1.5778 1.0319 H 1 UNL1 0.0232 18 H 6.0658 0.2467 0.4936 H 1 UNL1 0.0232 19 H 2.6515 1.5991 0.5235 H 1 UNL1 0.0268 20 H 2.6761 0.9750 -1.1275 H 1 UNL1 0.0268 21 H 1.3729 -1.0717 -0.3784 H 1 UNL1 0.0270 22 H 1.3823 -0.4855 1.2819 H 1 UNL1 0.0270 23 H 0.1155 1.5891 0.5923 H 1 UNL1 0.0350 24 H 0.1764 1.0860 -1.1010 H 1 UNL1 0.0350 25 H -3.6688 -1.4528 -0.5709 H 1 UNL1 0.0378 26 H -3.7693 -0.9835 1.1326 H 1 UNL1 0.0378 27 H -5.5308 0.7717 0.5525 H 1 UNL1 0.0238 28 H -5.4242 0.3198 -1.1569 H 1 UNL1 0.0238 29 H -6.0361 -0.8340 0.0279 H 1 UNL1 0.0238 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1