@MOLECULE S-tert-butyl 5-methylhexanethioate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.4772 0.1845 -0.2757 C.3 1 UNL11111111 -0.0580 2 C -5.7346 -0.6947 -0.2647 C.3 1 UNL11111111 -0.4590 3 C -4.6527 1.3548 0.6988 C.3 1 UNL11111111 -0.4546 4 C -3.2453 -0.6648 0.0948 C.3 1 UNL11111111 -0.2899 5 C -1.9416 0.0682 -0.2376 C.3 1 UNL11111111 -0.2505 6 C -0.7263 -0.8036 0.1051 C.3 1 UNL11111111 -0.3701 7 C 0.5401 -0.0315 -0.1090 C.2 1 UNL11111111 0.4584 8 O 0.5903 1.1071 -0.4760 O.2 1 UNL11111111 -0.4420 9 S 2.0333 -1.0018 0.2537 S.3 1 UNL11111111 -0.2261 10 C 3.4859 0.1695 0.0125 C.3 1 UNL11111111 0.1495 11 C 3.3625 1.3394 0.9800 C.3 1 UNL11111111 -0.4777 12 C 4.7213 -0.6700 0.3309 C.3 1 UNL11111111 -0.4731 13 C 3.5208 0.6551 -1.4303 C.3 1 UNL11111111 -0.4780 14 H -4.3373 0.5930 -1.3059 H 1 UNL11111111 0.1312 15 H -6.6271 -0.1106 -0.5144 H 1 UNL11111111 0.1442 16 H -5.6616 -1.5084 -0.9934 H 1 UNL11111111 0.1410 17 H -5.9026 -1.1439 0.7195 H 1 UNL11111111 0.1440 18 H -4.7975 1.0047 1.7262 H 1 UNL11111111 0.1437 19 H -3.7776 2.0140 0.6952 H 1 UNL11111111 0.1459 20 H -5.5224 1.9651 0.4329 H 1 UNL11111111 0.1423 21 H -3.2783 -0.9236 1.1691 H 1 UNL11111111 0.1393 22 H -3.2829 -1.6273 -0.4496 H 1 UNL11111111 0.1369 23 H -1.9164 0.3478 -1.3089 H 1 UNL11111111 0.1487 24 H -1.8860 1.0284 0.3136 H 1 UNL11111111 0.1538 25 H -0.7959 -1.1531 1.1585 H 1 UNL11111111 0.1794 26 H -0.7363 -1.7277 -0.5127 H 1 UNL11111111 0.1787 27 H 3.3013 1.0193 2.0273 H 1 UNL11111111 0.1565 28 H 4.2328 2.0046 0.9006 H 1 UNL11111111 0.1543 29 H 2.4775 1.9599 0.7717 H 1 UNL11111111 0.1721 30 H 4.8378 -1.5256 -0.3472 H 1 UNL11111111 0.1587 31 H 5.6315 -0.0622 0.2279 H 1 UNL11111111 0.1572 32 H 4.7193 -1.0576 1.3581 H 1 UNL11111111 0.1587 33 H 2.6406 1.2652 -1.6854 H 1 UNL11111111 0.1738 34 H 4.3998 1.2892 -1.6075 H 1 UNL11111111 0.1540 35 H 3.5702 -0.1674 -2.1542 H 1 UNL11111111 0.1566 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 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 32 13 33 1 33 13 34 1 34 13 35 1