@MOLECULE S-ethyl 4-methylpentanethioate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.2681 -0.2088 0.3110 C.3 1 UNL11111111 -0.0596 2 C 3.5747 -1.3123 -0.7081 C.3 1 UNL11111111 -0.4548 3 C 4.3990 0.8277 0.3095 C.3 1 UNL11111111 -0.4569 4 C 1.9352 0.4914 -0.0095 C.3 1 UNL11111111 -0.2678 5 C 0.7356 -0.4215 0.2750 C.3 1 UNL11111111 -0.3687 6 C -0.5427 0.3011 -0.0093 C.2 1 UNL11111111 0.4401 7 O -0.6298 1.4378 -0.3765 O.2 1 UNL11111111 -0.4343 8 S -2.0402 -0.7006 0.2481 S.3 1 UNL11111111 -0.1449 9 C -3.3635 0.5093 -0.1761 C.3 1 UNL11111111 -0.2683 10 C -4.7168 -0.1670 -0.0710 C.3 1 UNL11111111 -0.4367 11 H 3.2042 -0.6654 1.3280 H 1 UNL11111111 0.1285 12 H 3.6094 -0.9164 -1.7291 H 1 UNL11111111 0.1473 13 H 4.5455 -1.7781 -0.5056 H 1 UNL11111111 0.1424 14 H 2.8217 -2.1064 -0.6858 H 1 UNL11111111 0.1404 15 H 4.4946 1.3159 -0.6666 H 1 UNL11111111 0.1478 16 H 4.2266 1.6111 1.0553 H 1 UNL11111111 0.1442 17 H 5.3638 0.3632 0.5395 H 1 UNL11111111 0.1432 18 H 1.8434 1.4223 0.5860 H 1 UNL11111111 0.1527 19 H 1.9206 0.8239 -1.0655 H 1 UNL11111111 0.1533 20 H 0.8098 -1.3466 -0.3383 H 1 UNL11111111 0.1800 21 H 0.7647 -0.7666 1.3318 H 1 UNL11111111 0.1782 22 H -3.2918 1.3789 0.5051 H 1 UNL11111111 0.1639 23 H -3.1844 0.9013 -1.1962 H 1 UNL11111111 0.1656 24 H -4.8230 -1.0115 -0.7660 H 1 UNL11111111 0.1554 25 H -4.9242 -0.5445 0.9399 H 1 UNL11111111 0.1551 26 H -5.5220 0.5427 -0.3129 H 1 UNL11111111 0.1540 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1