@MOLECULE 1-[(S)-tert-butylsulfinyl]-4-methyl-pentane 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.7449 0.4939 -1.6380 C.3 1 UNL11111111 -0.4656 2 C -2.8235 0.4048 -0.1183 C.3 1 UNL11111111 -0.0739 3 C -2.8585 1.7986 0.5024 C.3 1 UNL11111111 -0.4632 4 C -4.0667 -0.3863 0.2877 C.3 1 UNL11111111 -0.4556 5 S -1.3612 -0.5509 0.5809 S.O 1 UNL11111111 0.9994 6 O -1.3187 -1.8098 -0.2108 O.2 1 UNL11111111 -0.7939 7 C 0.0404 0.4764 -0.0300 C.3 1 UNL11111111 -0.4865 8 C 1.3622 -0.1623 0.3870 C.3 1 UNL11111111 -0.2508 9 C 2.5406 0.6617 -0.1538 C.3 1 UNL11111111 -0.2878 10 C 3.8954 0.0752 0.2872 C.3 1 UNL11111111 -0.0638 11 C 4.1734 -1.2598 -0.4129 C.3 1 UNL11111111 -0.4533 12 C 5.0142 1.0745 -0.0377 C.3 1 UNL11111111 -0.4589 13 H -1.9414 1.1506 -1.9879 H 1 UNL11111111 0.1416 14 H -2.5869 -0.4965 -2.0965 H 1 UNL11111111 0.1739 15 H -3.6789 0.8868 -2.0607 H 1 UNL11111111 0.1499 16 H -3.7793 2.3225 0.2064 H 1 UNL11111111 0.1548 17 H -2.8566 1.7766 1.5988 H 1 UNL11111111 0.1484 18 H -2.0270 2.4322 0.1733 H 1 UNL11111111 0.1437 19 H -4.0462 -1.4133 -0.1110 H 1 UNL11111111 0.1686 20 H -4.1907 -0.4569 1.3744 H 1 UNL11111111 0.1460 21 H -4.9772 0.0827 -0.1062 H 1 UNL11111111 0.1465 22 H 0.0009 0.5713 -1.1292 H 1 UNL11111111 0.1636 23 H -0.0527 1.4926 0.3830 H 1 UNL11111111 0.1535 24 H 1.4407 -0.2438 1.4882 H 1 UNL11111111 0.1374 25 H 1.4288 -1.2020 -0.0020 H 1 UNL11111111 0.1605 26 H 2.4954 0.7085 -1.2575 H 1 UNL11111111 0.1410 27 H 2.4576 1.7067 0.1977 H 1 UNL11111111 0.1319 28 H 3.8748 -0.0933 1.3905 H 1 UNL11111111 0.1265 29 H 5.1498 -1.6634 -0.1257 H 1 UNL11111111 0.1423 30 H 3.4187 -2.0122 -0.1573 H 1 UNL11111111 0.1472 31 H 4.1691 -1.1495 -1.5029 H 1 UNL11111111 0.1472 32 H 4.8633 2.0276 0.4789 H 1 UNL11111111 0.1384 33 H 5.9924 0.6865 0.2666 H 1 UNL11111111 0.1448 34 H 5.0635 1.2826 -1.1121 H 1 UNL11111111 0.1464 @BOND 1 14 1 1 2 15 1 1 3 13 1 1 4 1 2 1 5 31 11 1 6 26 9 1 7 22 7 1 8 34 12 1 9 11 30 1 10 11 29 1 11 11 10 1 12 6 5 2 13 9 27 1 14 9 10 1 15 9 8 1 16 2 4 1 17 2 3 1 18 2 5 1 19 19 4 1 20 21 4 1 21 12 33 1 22 12 10 1 23 12 32 1 24 7 23 1 25 7 8 1 26 7 5 1 27 25 8 1 28 18 3 1 29 16 3 1 30 10 28 1 31 4 20 1 32 8 24 1 33 3 17 1