@MOLECULE S-isopentyl cyclopentanecarbothioate 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.8458 0.8465 -0.9538 C.3 1 UNL11111111 -0.2541 2 C -4.3812 0.7566 -1.0161 C.3 1 UNL11111111 -0.2605 3 C -4.8113 -0.3367 -0.0172 C.3 1 UNL11111111 -0.2627 4 C -3.5301 -0.8696 0.6468 C.3 1 UNL11111111 -0.2592 5 C -2.4562 0.2073 0.3954 C.3 1 UNL11111111 -0.1980 6 C -1.0810 -0.3891 0.3185 C.2 1 UNL11111111 0.4232 7 O -0.8359 -1.5447 0.1210 O.2 1 UNL11111111 -0.4323 8 S 0.2613 0.8148 0.5450 S.3 1 UNL11111111 -0.1416 9 C 1.7561 -0.2487 0.4107 C.3 1 UNL11111111 -0.2891 10 C 2.9639 0.6149 0.0697 C.3 1 UNL11111111 -0.2882 11 C 4.2540 -0.2350 0.0516 C.3 1 UNL11111111 -0.0577 12 C 4.2937 -1.1503 -1.1767 C.3 1 UNL11111111 -0.4547 13 C 5.4756 0.6929 0.0531 C.3 1 UNL11111111 -0.4567 14 H -2.3936 0.2960 -1.7984 H 1 UNL11111111 0.1464 15 H -2.4923 1.8866 -1.0329 H 1 UNL11111111 0.1437 16 H -4.8409 1.7240 -0.7540 H 1 UNL11111111 0.1339 17 H -4.7218 0.5219 -2.0370 H 1 UNL11111111 0.1355 18 H -5.5019 0.0759 0.7366 H 1 UNL11111111 0.1331 19 H -5.3598 -1.1473 -0.5234 H 1 UNL11111111 0.1361 20 H -3.6697 -1.0624 1.7210 H 1 UNL11111111 0.1378 21 H -3.2302 -1.8359 0.1972 H 1 UNL11111111 0.1603 22 H -2.5173 0.9760 1.2039 H 1 UNL11111111 0.1685 23 H 1.9020 -0.7849 1.3667 H 1 UNL11111111 0.1615 24 H 1.5866 -1.0277 -0.3598 H 1 UNL11111111 0.1735 25 H 2.8375 1.1110 -0.9129 H 1 UNL11111111 0.1516 26 H 3.0841 1.4344 0.8071 H 1 UNL11111111 0.1475 27 H 4.2847 -0.8653 0.9732 H 1 UNL11111111 0.1315 28 H 3.4495 -1.8484 -1.1877 H 1 UNL11111111 0.1452 29 H 4.2578 -0.5754 -2.1083 H 1 UNL11111111 0.1460 30 H 5.2115 -1.7487 -1.1947 H 1 UNL11111111 0.1453 31 H 5.5132 1.3055 0.9601 H 1 UNL11111111 0.1423 32 H 6.4081 0.1195 0.0069 H 1 UNL11111111 0.1460 33 H 5.4661 1.3725 -0.8057 H 1 UNL11111111 0.1457 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1