@MOLECULE s-isopropyl 2,2-dimethylpropanethioate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.9106 1.1051 -0.1370 C.3 1 UNL11111111 -0.4494 2 C 1.9776 -0.0998 0.0562 C.3 1 UNL11111111 0.0381 3 C 2.3349 -1.1987 -0.9503 C.3 1 UNL11111111 -0.4551 4 C 2.1006 -0.6105 1.4940 C.3 1 UNL11111111 -0.4553 5 C 0.5557 0.3705 -0.2276 C.2 1 UNL11111111 0.4194 6 O 0.2912 1.4440 -0.6886 O.2 1 UNL11111111 -0.4414 7 S -0.7852 -0.8001 0.1489 S.3 1 UNL11111111 -0.1884 8 C -2.3011 0.1967 -0.2769 C.3 1 UNL11111111 -0.0541 9 C -3.4614 -0.7790 -0.4026 C.3 1 UNL11111111 -0.4562 10 C -2.5621 1.2464 0.7919 C.3 1 UNL11111111 -0.4584 11 H 2.8282 1.5171 -1.1514 H 1 UNL11111111 0.1605 12 H 2.6618 1.9191 0.5550 H 1 UNL11111111 0.1557 13 H 3.9572 0.8315 0.0285 H 1 UNL11111111 0.1478 14 H 3.3906 -1.4820 -0.8582 H 1 UNL11111111 0.1552 15 H 1.7475 -2.1124 -0.7991 H 1 UNL11111111 0.1594 16 H 2.1758 -0.8697 -1.9847 H 1 UNL11111111 0.1545 17 H 1.7032 0.1111 2.2180 H 1 UNL11111111 0.1538 18 H 1.5775 -1.5616 1.6517 H 1 UNL11111111 0.1602 19 H 3.1518 -0.7854 1.7557 H 1 UNL11111111 0.1543 20 H -2.1028 0.6968 -1.2565 H 1 UNL11111111 0.1613 21 H -3.6793 -1.2993 0.5400 H 1 UNL11111111 0.1565 22 H -4.3809 -0.2475 -0.6876 H 1 UNL11111111 0.1544 23 H -3.2904 -1.5449 -1.1710 H 1 UNL11111111 0.1565 24 H -2.6988 0.8120 1.7901 H 1 UNL11111111 0.1550 25 H -1.7434 1.9783 0.8571 H 1 UNL11111111 0.1629 26 H -3.4729 1.8171 0.5638 H 1 UNL11111111 0.1526 @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 8 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1