@MOLECULE 1-[(R)-ethylsulfinyl]-4-methyl-pentane 28 27 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.5469 0.3543 0.1182 C.3 1 UNL1 -0.4190 2 C 3.1431 0.8545 0.4141 C.3 1 UNL1 -0.4779 3 S 1.9016 -0.2035 -0.4509 S.O 1 UNL1 1.0642 4 O 1.9034 -1.5084 0.2546 O.2 1 UNL1 -0.7926 5 C 0.4010 0.6947 0.1372 C.3 1 UNL1 -0.5011 6 C -0.8576 -0.0302 -0.3306 C.3 1 UNL1 -0.2499 7 C -2.1096 0.6765 0.2118 C.3 1 UNL1 -0.2885 8 C -3.4026 0.0106 -0.2974 C.3 1 UNL1 -0.0643 9 C -3.6044 -1.3663 0.3448 C.3 1 UNL1 -0.4532 10 C -4.6029 0.9134 0.0182 C.3 1 UNL1 -0.4585 11 H 5.2977 0.9582 0.6457 H 1 UNL1 0.1431 12 H 4.6913 -0.6862 0.4504 H 1 UNL1 0.1633 13 H 4.7968 0.3954 -0.9491 H 1 UNL1 0.1434 14 H 2.9625 0.8458 1.5036 H 1 UNL1 0.1611 15 H 3.0200 1.8972 0.0812 H 1 UNL1 0.1503 16 H 0.4009 0.7711 1.2382 H 1 UNL1 0.1617 17 H 0.4270 1.7238 -0.2531 H 1 UNL1 0.1527 18 H -0.9069 -0.0755 -1.4357 H 1 UNL1 0.1369 19 H -0.8492 -1.0863 0.0176 H 1 UNL1 0.1608 20 H -2.0979 0.6749 1.3173 H 1 UNL1 0.1414 21 H -2.0978 1.7400 -0.0896 H 1 UNL1 0.1321 22 H -3.3317 -0.1155 -1.4044 H 1 UNL1 0.1266 23 H -3.6704 -1.2942 1.4359 H 1 UNL1 0.1473 24 H -4.5251 -1.8401 -0.0116 H 1 UNL1 0.1426 25 H -2.7744 -2.0432 0.1115 H 1 UNL1 0.1473 26 H -4.5110 1.8885 -0.4703 H 1 UNL1 0.1384 27 H -5.5397 0.4607 -0.3245 H 1 UNL1 0.1453 28 H -4.6979 1.0889 1.0953 H 1 UNL1 0.1465 @BOND 1 18 6 1 2 22 8 1 3 13 1 1 4 26 10 1 5 3 5 1 6 3 4 2 7 3 2 1 8 6 19 1 9 6 5 1 10 6 7 1 11 27 10 1 12 8 10 1 13 8 7 1 14 8 9 1 15 17 5 1 16 21 7 1 17 24 9 1 18 10 28 1 19 15 2 1 20 25 9 1 21 1 2 1 22 1 12 1 23 1 11 1 24 5 16 1 25 7 20 1 26 9 23 1 27 2 14 1