@MOLECULE S-isopentyl (1S,2S)-2-methylcyclobutanecarbothioate 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.6733 0.5834 0.1601 C.3 1 UNL111 -0.0644 2 H 3.3540 1.6373 0.0477 H 1 UNL111 0.1578 3 C 4.6231 0.4283 1.3279 C.3 1 UNL111 -0.4562 4 C 4.1556 -0.0442 -1.1806 C.3 1 UNL111 -0.2942 5 C 2.9214 -0.9808 -1.1942 C.3 1 UNL111 -0.2535 6 C 2.4620 -0.4099 0.1787 C.3 1 UNL111 -0.2479 7 H 2.5358 -1.1468 1.0009 H 1 UNL111 0.1753 8 C 1.1278 0.2498 0.1407 C.2 1 UNL111 0.4316 9 O 0.9321 1.4289 0.0584 O.2 1 UNL111 -0.4312 10 S -0.2602 -0.9187 0.2335 S.3 1 UNL111 -0.1394 11 C -1.7046 0.2203 0.2414 C.3 1 UNL111 -0.2879 12 C -2.9843 -0.5940 0.1031 C.3 1 UNL111 -0.2880 13 C -4.2266 0.3146 0.2344 C.3 1 UNL111 -0.0570 14 C -4.3677 1.2379 -0.9802 C.3 1 UNL111 -0.4550 15 C -5.4805 -0.5578 0.3742 C.3 1 UNL111 -0.4569 16 H 5.5136 1.0560 1.1963 H 1 UNL111 0.1506 17 H 4.1488 0.7290 2.2709 H 1 UNL111 0.1518 18 H 4.9675 -0.6055 1.4484 H 1 UNL111 0.1474 19 H 4.2037 0.6586 -2.0156 H 1 UNL111 0.1439 20 H 5.1156 -0.5612 -1.1199 H 1 UNL111 0.1432 21 H 2.2297 -0.8022 -2.0232 H 1 UNL111 0.1496 22 H 3.1546 -2.0487 -1.1753 H 1 UNL111 0.1463 23 H -1.6995 0.8080 1.1784 H 1 UNL111 0.1634 24 H -1.5982 0.9518 -0.5832 H 1 UNL111 0.1695 25 H -3.0189 -1.1236 -0.8695 H 1 UNL111 0.1507 26 H -3.0361 -1.3852 0.8790 H 1 UNL111 0.1484 27 H -4.1212 0.9413 1.1529 H 1 UNL111 0.1318 28 H -5.2625 1.8653 -0.8980 H 1 UNL111 0.1452 29 H -3.5081 1.9099 -1.0800 H 1 UNL111 0.1450 30 H -4.4507 0.6677 -1.9118 H 1 UNL111 0.1459 31 H -5.4314 -1.1942 1.2640 H 1 UNL111 0.1425 32 H -6.3827 0.0577 0.4618 H 1 UNL111 0.1458 33 H -5.6135 -1.2113 -0.4947 H 1 UNL111 0.1458 @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 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 13 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1