@MOLECULE s-propyl 2-methylbutanethioate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.2154 -0.6469 -0.2500 C.3 1 UNL11111111 -0.4353 2 C 2.8560 -0.1734 -0.7584 C.3 1 UNL11111111 -0.2485 3 C 1.8731 0.0694 0.4038 C.3 1 UNL11111111 -0.1733 4 H 1.9341 -0.7931 1.1132 H 1 UNL11111111 0.1663 5 C 2.1866 1.3615 1.1622 C.3 1 UNL11111111 -0.4380 6 C 0.4922 0.2205 -0.1899 C.2 1 UNL11111111 0.4235 7 O 0.1957 1.0388 -1.0121 O.2 1 UNL11111111 -0.4333 8 S -0.7306 -0.9679 0.4350 S.3 1 UNL11111111 -0.1435 9 C -2.2650 -0.4919 -0.4517 C.3 1 UNL11111111 -0.2983 10 C -3.3095 0.0781 0.5028 C.3 1 UNL11111111 -0.2460 11 C -4.5372 0.5383 -0.2877 C.3 1 UNL11111111 -0.4398 12 H 4.6847 0.0960 0.4047 H 1 UNL11111111 0.1443 13 H 4.1326 -1.5819 0.3161 H 1 UNL11111111 0.1446 14 H 4.9052 -0.8295 -1.0826 H 1 UNL11111111 0.1444 15 H 2.9681 0.7543 -1.3549 H 1 UNL11111111 0.1535 16 H 2.4380 -0.9269 -1.4558 H 1 UNL11111111 0.1430 17 H 2.1173 2.2407 0.5067 H 1 UNL11111111 0.1618 18 H 1.4958 1.5179 1.9994 H 1 UNL11111111 0.1507 19 H 3.2023 1.3401 1.5744 H 1 UNL11111111 0.1533 20 H -2.0216 0.2438 -1.2473 H 1 UNL11111111 0.1806 21 H -2.6481 -1.3930 -0.9660 H 1 UNL11111111 0.1616 22 H -3.6114 -0.6753 1.2574 H 1 UNL11111111 0.1427 23 H -2.9001 0.9329 1.0784 H 1 UNL11111111 0.1476 24 H -4.2830 1.3383 -0.9933 H 1 UNL11111111 0.1485 25 H -4.9797 -0.2822 -0.8630 H 1 UNL11111111 0.1440 26 H -5.3138 0.9273 0.3806 H 1 UNL11111111 0.1454 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1