@MOLECULE S-isopentyl 2,2-dimethylpropanethioate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9055 1.1196 0.3031 C.3 1 UNL111 -0.4497 2 C 2.9790 -0.0487 -0.0668 C.3 1 UNL111 0.0376 3 C 3.1579 -0.3955 -1.5483 C.3 1 UNL111 -0.4557 4 C 3.2987 -1.2541 0.8211 C.3 1 UNL111 -0.4556 5 C 1.5451 0.4102 0.1661 C.2 1 UNL111 0.4149 6 O 1.2462 1.5214 0.4989 O.2 1 UNL111 -0.4392 7 S 0.2294 -0.8197 -0.0974 S.3 1 UNL111 -0.1452 8 C -1.2662 0.1834 0.2825 C.3 1 UNL111 -0.2864 9 C -2.5128 -0.6157 -0.0737 C.3 1 UNL111 -0.2869 10 C -3.7885 0.1759 0.2914 C.3 1 UNL111 -0.0571 11 C -3.9934 1.3600 -0.6596 C.3 1 UNL111 -0.4547 12 C -5.0034 -0.7587 0.2311 C.3 1 UNL111 -0.4566 13 H 3.6822 2.0122 -0.2957 H 1 UNL111 0.1595 14 H 3.7864 1.4082 1.3552 H 1 UNL111 0.1573 15 H 4.9574 0.8633 0.1430 H 1 UNL111 0.1478 16 H 4.2134 -0.5890 -1.7767 H 1 UNL111 0.1550 17 H 2.6015 -1.2939 -1.8409 H 1 UNL111 0.1595 18 H 2.8309 0.4238 -2.2002 H 1 UNL111 0.1543 19 H 3.0696 -1.0549 1.8751 H 1 UNL111 0.1542 20 H 2.7477 -2.1553 0.5265 H 1 UNL111 0.1598 21 H 4.3649 -1.5067 0.7639 H 1 UNL111 0.1546 22 H -1.2553 0.4605 1.3531 H 1 UNL111 0.1635 23 H -1.2200 1.1343 -0.2833 H 1 UNL111 0.1694 24 H -2.5335 -0.8662 -1.1526 H 1 UNL111 0.1507 25 H -2.5261 -1.5865 0.4620 H 1 UNL111 0.1479 26 H -3.6879 0.5624 1.3347 H 1 UNL111 0.1321 27 H -4.9137 1.9047 -0.4212 H 1 UNL111 0.1452 28 H -3.1667 2.0760 -0.5972 H 1 UNL111 0.1449 29 H -4.0671 1.0310 -1.7018 H 1 UNL111 0.1457 30 H -4.9058 -1.5906 0.9369 H 1 UNL111 0.1424 31 H -5.9259 -0.2235 0.4819 H 1 UNL111 0.1456 32 H -5.1341 -1.1856 -0.7688 H 1 UNL111 0.1455 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1