@MOLECULE 1-[(S)-1,1-dimethylpropylsulfinyl]-4-methyl-pentane 37 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.2515 1.1461 -0.3829 C.3 1 UNL1 -0.4490 2 C 3.7900 0.0069 0.5254 C.3 1 UNL1 -0.2588 3 C 2.4771 -0.6723 0.0904 C.3 1 UNL1 -0.0950 4 C 2.5090 -1.0382 -1.3872 C.3 1 UNL1 -0.4623 5 C 2.2748 -1.9291 0.9413 C.3 1 UNL1 -0.4677 6 S 1.0703 0.5202 0.4631 S.O 1 UNL1 1.0014 7 O 1.1764 1.6099 -0.5450 O.2 1 UNL1 -0.7970 8 C -0.3776 -0.4933 -0.0650 C.3 1 UNL1 -0.4838 9 C -1.6586 0.3244 0.0735 C.3 1 UNL1 -0.2500 10 C -2.8763 -0.5299 -0.3131 C.3 1 UNL1 -0.2889 11 C -4.1873 0.2728 -0.2084 C.3 1 UNL1 -0.0610 12 C -5.3221 -0.4972 -0.8967 C.3 1 UNL1 -0.4583 13 C -4.5564 0.5395 1.2561 C.3 1 UNL1 -0.4563 14 H 5.1151 1.6657 0.0448 H 1 UNL1 0.1362 15 H 4.5402 0.7839 -1.3752 H 1 UNL1 0.1427 16 H 3.4655 1.9020 -0.5406 H 1 UNL1 0.1830 17 H 4.5907 -0.7620 0.5585 H 1 UNL1 0.1350 18 H 3.7081 0.3757 1.5676 H 1 UNL1 0.1363 19 H 3.4503 -1.5388 -1.6502 H 1 UNL1 0.1510 20 H 1.6992 -1.7166 -1.6767 H 1 UNL1 0.1402 21 H 2.4381 -0.1468 -2.0333 H 1 UNL1 0.1745 22 H 2.2146 -1.7101 2.0141 H 1 UNL1 0.1486 23 H 1.3816 -2.4982 0.6592 H 1 UNL1 0.1455 24 H 3.1206 -2.6201 0.8115 H 1 UNL1 0.1546 25 H -0.2564 -0.8271 -1.1099 H 1 UNL1 0.1624 26 H -0.4264 -1.3988 0.5595 H 1 UNL1 0.1533 27 H -1.7833 0.7008 1.1077 H 1 UNL1 0.1398 28 H -1.6157 1.2256 -0.5754 H 1 UNL1 0.1588 29 H -2.7534 -0.9016 -1.3483 H 1 UNL1 0.1385 30 H -2.9330 -1.4278 0.3273 H 1 UNL1 0.1340 31 H -4.0529 1.2514 -0.7306 H 1 UNL1 0.1346 32 H -5.4790 -1.4778 -0.4361 H 1 UNL1 0.1424 33 H -6.2681 0.0513 -0.8326 H 1 UNL1 0.1448 34 H -5.1082 -0.6597 -1.9585 H 1 UNL1 0.1438 35 H -4.6843 -0.3937 1.8139 H 1 UNL1 0.1408 36 H -3.7826 1.1253 1.7637 H 1 UNL1 0.1430 37 H -5.4945 1.0998 1.3317 H 1 UNL1 0.1425 @BOND 1 21 4 1 2 34 12 1 3 20 4 1 4 19 4 1 5 4 3 1 6 15 1 1 7 29 10 1 8 25 8 1 9 12 33 1 10 12 32 1 11 12 11 1 12 31 11 1 13 28 9 1 14 7 6 2 15 16 1 1 16 1 14 1 17 1 2 1 18 10 11 1 19 10 9 1 20 10 30 1 21 11 13 1 22 8 9 1 23 8 6 1 24 8 26 1 25 9 27 1 26 3 6 1 27 3 2 1 28 3 5 1 29 2 17 1 30 2 18 1 31 23 5 1 32 24 5 1 33 5 22 1 34 13 37 1 35 13 36 1 36 13 35 1