@MOLECULE S-isohexyl 3-methylcyclobutanecarbothioate 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5681 0.8179 -0.8706 C.3 1 UNL11111111 -0.2764 2 C -4.8190 0.0627 -0.3287 C.3 1 UNL11111111 -0.0817 3 H -5.7235 0.6939 -0.3146 H 1 UNL11111111 0.1335 4 C -5.1002 -1.2652 -1.0004 C.3 1 UNL11111111 -0.4536 5 C -4.1365 -0.0444 1.0662 C.3 1 UNL11111111 -0.2788 6 C -2.9078 0.7487 0.5361 C.3 1 UNL11111111 -0.2230 7 H -2.7997 1.7405 1.0173 H 1 UNL11111111 0.1720 8 C -1.6255 -0.0107 0.5877 C.2 1 UNL11111111 0.4296 9 O -1.4576 -1.0518 1.1558 O.2 1 UNL11111111 -0.4303 10 S -0.2567 0.7980 -0.2935 S.3 1 UNL11111111 -0.1371 11 C 1.1214 -0.3897 -0.0177 C.3 1 UNL11111111 -0.2899 12 C 2.4474 0.2969 -0.3244 C.3 1 UNL11111111 -0.2694 13 C 3.6094 -0.6589 -0.0125 C.3 1 UNL11111111 -0.2870 14 C 4.9696 -0.0426 -0.3928 C.3 1 UNL11111111 -0.0583 15 C 5.3191 1.1391 0.5191 C.3 1 UNL11111111 -0.4539 16 C 6.0615 -1.1165 -0.2930 C.3 1 UNL11111111 -0.4555 17 H -3.0332 0.2874 -1.6633 H 1 UNL11111111 0.1549 18 H -3.7651 1.8331 -1.2232 H 1 UNL11111111 0.1456 19 H -4.2176 -1.9181 -1.0035 H 1 UNL11111111 0.1544 20 H -5.9017 -1.8093 -0.4857 H 1 UNL11111111 0.1483 21 H -5.4090 -1.1285 -2.0436 H 1 UNL11111111 0.1465 22 H -4.6746 0.4460 1.8788 H 1 UNL11111111 0.1417 23 H -3.9084 -1.0690 1.3833 H 1 UNL11111111 0.1658 24 H 1.0896 -0.7534 1.0286 H 1 UNL11111111 0.1715 25 H 0.9702 -1.2773 -0.6591 H 1 UNL11111111 0.1617 26 H 2.4991 0.6111 -1.3860 H 1 UNL11111111 0.1461 27 H 2.5644 1.2235 0.2736 H 1 UNL11111111 0.1515 28 H 3.6045 -0.9255 1.0607 H 1 UNL11111111 0.1429 29 H 3.4694 -1.6097 -0.5611 H 1 UNL11111111 0.1395 30 H 4.9199 0.3190 -1.4483 H 1 UNL11111111 0.1289 31 H 6.3170 1.5308 0.2945 H 1 UNL11111111 0.1425 32 H 4.6103 1.9651 0.3977 H 1 UNL11111111 0.1418 33 H 5.3102 0.8475 1.5749 H 1 UNL11111111 0.1460 34 H 5.8603 -1.9554 -0.9673 H 1 UNL11111111 0.1419 35 H 7.0427 -0.7097 -0.5596 H 1 UNL11111111 0.1426 36 H 6.1377 -1.5174 0.7235 H 1 UNL11111111 0.1457 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 1 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 1 17 1 18 1 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1