@MOLECULE S-isobutyl 2,2-dimethylpentanethioate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.2369 -1.1200 0.2421 C.3 1 UNL11111111 -0.4405 2 C 4.2042 -0.0013 0.0954 C.3 1 UNL11111111 -0.2452 3 C 2.7869 -0.5837 0.0658 C.3 1 UNL11111111 -0.2849 4 C 1.6711 0.4806 -0.0667 C.3 1 UNL11111111 0.0200 5 C 1.6888 1.4423 1.1256 C.3 1 UNL11111111 -0.4557 6 C 1.8072 1.2401 -1.3874 C.3 1 UNL11111111 -0.4556 7 C 0.3463 -0.2783 -0.0304 C.2 1 UNL11111111 0.4147 8 O 0.2576 -1.4442 0.2334 O.2 1 UNL11111111 -0.4461 9 S -1.1718 0.6615 -0.3816 S.3 1 UNL11111111 -0.1389 10 C -2.4445 -0.6387 -0.1097 C.3 1 UNL11111111 -0.3078 11 C -3.8527 -0.0401 -0.1817 C.3 1 UNL11111111 -0.0541 12 C -4.8642 -1.1911 -0.3033 C.3 1 UNL11111111 -0.4557 13 C -4.1740 0.7953 1.0621 C.3 1 UNL11111111 -0.4556 14 H 6.2560 -0.7192 0.2641 H 1 UNL11111111 0.1396 15 H 5.0856 -1.6868 1.1680 H 1 UNL11111111 0.1456 16 H 5.1798 -1.8300 -0.5909 H 1 UNL11111111 0.1450 17 H 4.3092 0.7158 0.9312 H 1 UNL11111111 0.1337 18 H 4.4058 0.5735 -0.8279 H 1 UNL11111111 0.1331 19 H 2.6993 -1.3075 -0.7689 H 1 UNL11111111 0.1509 20 H 2.6146 -1.1818 0.9845 H 1 UNL11111111 0.1567 21 H 2.6408 1.9847 1.1776 H 1 UNL11111111 0.1557 22 H 0.9003 2.2022 1.0637 H 1 UNL11111111 0.1600 23 H 1.5659 0.9103 2.0770 H 1 UNL11111111 0.1546 24 H 1.6909 0.5761 -2.2527 H 1 UNL11111111 0.1543 25 H 1.0761 2.0515 -1.4874 H 1 UNL11111111 0.1603 26 H 2.7968 1.7076 -1.4708 H 1 UNL11111111 0.1548 27 H -2.3088 -1.4295 -0.8720 H 1 UNL11111111 0.1659 28 H -2.2687 -1.1262 0.8683 H 1 UNL11111111 0.1703 29 H -3.9516 0.6072 -1.0888 H 1 UNL11111111 0.1402 30 H -4.8021 -1.8730 0.5520 H 1 UNL11111111 0.1492 31 H -5.8908 -0.8106 -0.3446 H 1 UNL11111111 0.1474 32 H -4.6969 -1.7798 -1.2117 H 1 UNL11111111 0.1451 33 H -4.0637 0.2099 1.9818 H 1 UNL11111111 0.1474 34 H -3.5201 1.6701 1.1508 H 1 UNL11111111 0.1522 35 H -5.2047 1.1665 1.0318 H 1 UNL11111111 0.1435 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 5 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 6 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1