@MOLECULE S-(1,1-dimethylbutyl) butanethioate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.1399 -0.9955 0.0222 C.3 1 UNL1111111 -0.4413 2 C 3.9506 -0.0552 0.1993 C.3 1 UNL1111111 -0.2294 3 C 2.6359 -0.7576 -0.1675 C.3 1 UNL1111111 -0.3703 4 C 1.4801 0.1770 0.0221 C.2 1 UNL1111111 0.4578 5 O 1.5774 1.3133 0.3876 O.2 1 UNL1111111 -0.4440 6 S -0.1209 -0.5892 -0.3638 S.3 1 UNL1111111 -0.2203 7 C -1.4148 0.7483 -0.1032 C.3 1 UNL1111111 0.1248 8 C -1.3788 1.2333 1.3390 C.3 1 UNL1111111 -0.4753 9 C -1.1277 1.9079 -1.0551 C.3 1 UNL1111111 -0.4797 10 C -2.7642 0.1107 -0.4711 C.3 1 UNL1111111 -0.3037 11 C -3.2268 -1.0247 0.4519 C.3 1 UNL1111111 -0.2484 12 C -4.6636 -1.4285 0.1138 C.3 1 UNL1111111 -0.4415 13 H 6.0793 -0.4969 0.2902 H 1 UNL1111111 0.1450 14 H 5.0514 -1.8850 0.6562 H 1 UNL1111111 0.1433 15 H 5.2367 -1.3354 -1.0150 H 1 UNL1111111 0.1433 16 H 3.9023 0.3137 1.2436 H 1 UNL1111111 0.1486 17 H 4.0806 0.8525 -0.4232 H 1 UNL1111111 0.1486 18 H 2.6793 -1.1199 -1.2178 H 1 UNL1111111 0.1791 19 H 2.5108 -1.6721 0.4523 H 1 UNL1111111 0.1791 20 H -0.4475 1.7737 1.5703 H 1 UNL1111111 0.1739 21 H -2.2037 1.9309 1.5366 H 1 UNL1111111 0.1543 22 H -1.4681 0.4196 2.0692 H 1 UNL1111111 0.1569 23 H -1.1142 1.6015 -2.1079 H 1 UNL1111111 0.1558 24 H -1.8915 2.6910 -0.9575 H 1 UNL1111111 0.1537 25 H -0.1628 2.3928 -0.8411 H 1 UNL1111111 0.1742 26 H -3.5334 0.9130 -0.4605 H 1 UNL1111111 0.1507 27 H -2.7495 -0.2510 -1.5196 H 1 UNL1111111 0.1516 28 H -2.5641 -1.9062 0.3598 H 1 UNL1111111 0.1460 29 H -3.1676 -0.7130 1.5120 H 1 UNL1111111 0.1391 30 H -5.3554 -0.5860 0.2226 H 1 UNL1111111 0.1421 31 H -4.7456 -1.7949 -0.9155 H 1 UNL1111111 0.1433 32 H -5.0139 -2.2283 0.7760 H 1 UNL1111111 0.1426 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 7 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 3 18 1 18 3 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1