@MOLECULE S-isohexyl 3,3-dimethylpentanethioate 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.3147 0.1961 0.0147 C.3 1 UNL11111111 -0.4331 2 C 4.9457 0.8615 -0.1185 C.3 1 UNL11111111 -0.2818 3 C 3.7526 -0.1134 0.0694 C.3 1 UNL11111111 0.1417 4 C 3.7771 -1.2000 -1.0104 C.3 1 UNL11111111 -0.4721 5 C 3.7967 -0.7462 1.4636 C.3 1 UNL11111111 -0.4721 6 C 2.4632 0.7456 -0.0804 C.3 1 UNL11111111 -0.4076 7 C 1.1913 -0.0295 0.0140 C.2 1 UNL11111111 0.4600 8 O 1.0551 -1.1773 0.3235 O.2 1 UNL11111111 -0.4365 9 S -0.2848 0.9695 -0.3932 S.3 1 UNL11111111 -0.1586 10 C -1.6283 -0.2638 -0.1557 C.3 1 UNL11111111 -0.2901 11 C -2.9806 0.4340 -0.2347 C.3 1 UNL11111111 -0.2708 12 C -4.1032 -0.5911 -0.0077 C.3 1 UNL11111111 -0.2867 13 C -5.4945 0.0453 -0.1900 C.3 1 UNL11111111 -0.0582 14 C -6.5529 -1.0595 -0.3085 C.3 1 UNL11111111 -0.4552 15 C -5.8369 0.9690 0.9845 C.3 1 UNL11111111 -0.4536 16 H 7.1198 0.9255 -0.1308 H 1 UNL11111111 0.1382 17 H 6.4538 -0.2501 1.0057 H 1 UNL11111111 0.1450 18 H 6.4550 -0.5969 -0.7283 H 1 UNL11111111 0.1447 19 H 4.8680 1.6795 0.6232 H 1 UNL11111111 0.1343 20 H 4.8724 1.3420 -1.1132 H 1 UNL11111111 0.1347 21 H 4.6925 -1.7990 -0.9527 H 1 UNL11111111 0.1490 22 H 2.9379 -1.8991 -0.8948 H 1 UNL11111111 0.1653 23 H 3.7225 -0.7753 -2.0170 H 1 UNL11111111 0.1427 24 H 3.8131 0.0090 2.2545 H 1 UNL11111111 0.1418 25 H 2.9271 -1.3945 1.6380 H 1 UNL11111111 0.1681 26 H 4.6844 -1.3762 1.5873 H 1 UNL11111111 0.1487 27 H 2.4701 1.5384 0.7016 H 1 UNL11111111 0.1809 28 H 2.5124 1.2885 -1.0507 H 1 UNL11111111 0.1796 29 H -1.5373 -1.0519 -0.9267 H 1 UNL11111111 0.1639 30 H -1.4927 -0.7698 0.8200 H 1 UNL11111111 0.1689 31 H -3.0599 1.2420 0.5203 H 1 UNL11111111 0.1499 32 H -3.1203 0.9245 -1.2189 H 1 UNL11111111 0.1471 33 H -3.9867 -1.4341 -0.7154 H 1 UNL11111111 0.1403 34 H -4.0195 -1.0310 1.0033 H 1 UNL11111111 0.1427 35 H -5.4975 0.6440 -1.1327 H 1 UNL11111111 0.1293 36 H -6.5779 -1.6884 0.5878 H 1 UNL11111111 0.1453 37 H -7.5541 -0.6356 -0.4403 H 1 UNL11111111 0.1426 38 H -6.3572 -1.7120 -1.1659 H 1 UNL11111111 0.1421 39 H -5.8565 0.4217 1.9332 H 1 UNL11111111 0.1455 40 H -5.1059 1.7780 1.0856 H 1 UNL11111111 0.1421 41 H -6.8212 1.4305 0.8510 H 1 UNL11111111 0.1422 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 4 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 15 41 1