@MOLECULE S-[(1R,2R)-2-methylcyclopropyl] 5-methylhexanethioate 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.6583 0.2051 -0.2967 C.3 1 UNL11111111 -0.0584 2 C -5.9166 -0.6579 -0.1345 C.3 1 UNL11111111 -0.4589 3 C -4.8290 1.5223 0.4687 C.3 1 UNL11111111 -0.4546 4 C -3.4282 -0.5739 0.2098 C.3 1 UNL11111111 -0.2916 5 C -2.1216 0.0965 -0.2262 C.3 1 UNL11111111 -0.2498 6 C -0.9103 -0.7060 0.2680 C.3 1 UNL11111111 -0.3667 7 C 0.3578 -0.0066 -0.1088 C.2 1 UNL11111111 0.4426 8 O 0.4288 1.0450 -0.6750 O.2 1 UNL11111111 -0.4256 9 S 1.8626 -0.9082 0.3909 S.3 1 UNL11111111 -0.1074 10 C 3.1744 0.1617 -0.2110 C.3 1 UNL11111111 -0.2331 11 H 2.8248 1.1892 -0.3914 H 1 UNL11111111 0.1945 12 C 4.2432 -0.4019 -1.1163 C.3 1 UNL11111111 -0.3273 13 C 4.5819 -0.0499 0.3159 C.3 1 UNL11111111 -0.1104 14 H 4.7696 -0.8729 1.0183 H 1 UNL11111111 0.1602 15 C 5.4295 1.1574 0.6127 C.3 1 UNL11111111 -0.4369 16 H -4.5202 0.4346 -1.3811 H 1 UNL11111111 0.1318 17 H -6.8105 -0.1212 -0.4705 H 1 UNL11111111 0.1448 18 H -5.8488 -1.5803 -0.7203 H 1 UNL11111111 0.1410 19 H -6.0775 -0.9399 0.9112 H 1 UNL11111111 0.1440 20 H -4.9667 1.3491 1.5411 H 1 UNL11111111 0.1436 21 H -3.9546 2.1715 0.3487 H 1 UNL11111111 0.1459 22 H -5.7015 2.0795 0.1105 H 1 UNL11111111 0.1430 23 H -3.4681 -0.6590 1.3113 H 1 UNL11111111 0.1390 24 H -3.4640 -1.6110 -0.1741 H 1 UNL11111111 0.1369 25 H -2.0865 0.1970 -1.3288 H 1 UNL11111111 0.1502 26 H -2.0701 1.1336 0.1622 H 1 UNL11111111 0.1541 27 H -0.9699 -0.8396 1.3708 H 1 UNL11111111 0.1794 28 H -0.9392 -1.7340 -0.1545 H 1 UNL11111111 0.1785 29 H 4.2185 -1.4430 -1.4290 H 1 UNL11111111 0.1659 30 H 4.6196 0.2110 -1.9327 H 1 UNL11111111 0.1648 31 H 5.2528 1.9811 -0.0907 H 1 UNL11111111 0.1526 32 H 5.2270 1.5430 1.6218 H 1 UNL11111111 0.1545 33 H 6.4991 0.9110 0.5617 H 1 UNL11111111 0.1537 @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 12 13 1 13 13 14 1 14 10 13 1 15 13 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 12 29 1 30 12 30 1 31 15 31 1 32 15 32 1 33 15 33 1