@MOLECULE S-[(1S)-1-methylbutyl] 3,3-dimethylpentanethioate 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.4482 -0.6196 -0.2446 C.3 1 UNL11111111 -0.4332 2 C 4.0197 -0.9168 -0.6980 C.3 1 UNL11111111 -0.2816 3 C 2.9341 -0.1376 0.0920 C.3 1 UNL11111111 0.1416 4 C 3.0028 -0.4908 1.5808 C.3 1 UNL11111111 -0.4718 5 C 3.1112 1.3713 -0.1070 C.3 1 UNL11111111 -0.4721 6 C 1.5647 -0.5868 -0.4951 C.3 1 UNL11111111 -0.4073 7 C 0.3829 0.1158 0.0873 C.2 1 UNL11111111 0.4685 8 O 0.3623 0.8401 1.0394 O.2 1 UNL11111111 -0.4401 9 S -1.1675 -0.2470 -0.8105 S.3 1 UNL11111111 -0.2005 10 C -2.4045 0.7887 0.1158 C.3 1 UNL11111111 -0.0828 11 H -2.1899 0.6639 1.2058 H 1 UNL11111111 0.1647 12 C -2.2420 2.2520 -0.2694 C.3 1 UNL11111111 -0.4585 13 C -3.8099 0.2819 -0.2090 C.3 1 UNL11111111 -0.2894 14 C -4.1244 -1.0597 0.4670 C.3 1 UNL11111111 -0.2509 15 C -5.5996 -1.4207 0.2883 C.3 1 UNL11111111 -0.4400 16 H 5.6068 -0.8949 0.8040 H 1 UNL11111111 0.1447 17 H 6.1735 -1.1825 -0.8432 H 1 UNL11111111 0.1380 18 H 5.6948 0.4429 -0.3488 H 1 UNL11111111 0.1445 19 H 3.9259 -0.6811 -1.7756 H 1 UNL11111111 0.1348 20 H 3.8292 -2.0032 -0.6049 H 1 UNL11111111 0.1343 21 H 3.9465 -0.1579 2.0262 H 1 UNL11111111 0.1481 22 H 2.1987 -0.0005 2.1466 H 1 UNL11111111 0.1681 23 H 2.9187 -1.5682 1.7492 H 1 UNL11111111 0.1415 24 H 3.0369 1.6535 -1.1612 H 1 UNL11111111 0.1427 25 H 2.3537 1.9407 0.4479 H 1 UNL11111111 0.1645 26 H 4.0862 1.7103 0.2596 H 1 UNL11111111 0.1488 27 H 1.5907 -0.4471 -1.5989 H 1 UNL11111111 0.1797 28 H 1.4520 -1.6838 -0.3393 H 1 UNL11111111 0.1814 29 H -2.4044 2.4300 -1.3396 H 1 UNL11111111 0.1549 30 H -2.9592 2.8826 0.2741 H 1 UNL11111111 0.1517 31 H -1.2418 2.6349 -0.0168 H 1 UNL11111111 0.1643 32 H -4.5475 1.0400 0.1322 H 1 UNL11111111 0.1499 33 H -3.9732 0.2056 -1.3016 H 1 UNL11111111 0.1503 34 H -3.4913 -1.8658 0.0490 H 1 UNL11111111 0.1461 35 H -3.8766 -1.0115 1.5444 H 1 UNL11111111 0.1371 36 H -6.2568 -0.6700 0.7407 H 1 UNL11111111 0.1424 37 H -5.8672 -1.5000 -0.7712 H 1 UNL11111111 0.1430 38 H -5.8300 -2.3841 0.7573 H 1 UNL11111111 0.1425 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 4 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1