@MOLECULE S-(1,1-dimethylpropyl) ethanethioate 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.0642 -0.9818 0.0107 C.3 1 UNL111 -0.5344 2 C 1.9082 -0.0421 0.0764 C.2 1 UNL111 0.4760 3 O 2.0006 1.1140 0.3770 O.2 1 UNL111 -0.4465 4 S 0.3259 -0.8262 -0.3351 S.3 1 UNL111 -0.2103 5 C -0.9888 0.4951 -0.0943 C.3 1 UNL111 0.1231 6 C -0.9674 0.9863 1.3464 C.3 1 UNL111 -0.4745 7 C -0.7145 1.6528 -1.0516 C.3 1 UNL111 -0.4816 8 C -2.3277 -0.1647 -0.4670 C.3 1 UNL111 -0.2805 9 C -2.7718 -1.2997 0.4539 C.3 1 UNL111 -0.4364 10 H 3.0334 -1.7203 0.8284 H 1 UNL111 0.1866 11 H 3.1080 -1.5466 -0.9330 H 1 UNL111 0.1851 12 H 4.0188 -0.4368 0.1065 H 1 UNL111 0.1841 13 H -0.0521 1.5549 1.5733 H 1 UNL111 0.1716 14 H -1.8130 1.6593 1.5410 H 1 UNL111 0.1548 15 H -1.0338 0.1739 2.0801 H 1 UNL111 0.1574 16 H -0.6956 1.3411 -2.1028 H 1 UNL111 0.1559 17 H -1.4857 2.4292 -0.9593 H 1 UNL111 0.1545 18 H 0.2453 2.1486 -0.8394 H 1 UNL111 0.1751 19 H -3.1095 0.6261 -0.4611 H 1 UNL111 0.1478 20 H -2.3004 -0.5264 -1.5160 H 1 UNL111 0.1492 21 H -2.1070 -2.1697 0.4008 H 1 UNL111 0.1539 22 H -2.8137 -0.9835 1.5025 H 1 UNL111 0.1471 23 H -3.7741 -1.6506 0.1794 H 1 UNL111 0.1418 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1