@MOLECULE 2,6,6-trimethyl-5-thiaheptane 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.4865 0.3722 -1.5818 C.3 1 UNL11 -0.4706 2 C -2.4016 0.1795 -0.0700 C.3 1 UNL11 0.1132 3 C -2.3097 1.5301 0.6352 C.3 1 UNL11 -0.4710 4 C -3.6114 -0.6042 0.4372 C.3 1 UNL11 -0.4639 5 S -0.9235 -0.8832 0.3674 S.3 1 UNL11 -0.1340 6 C 0.5128 0.0901 -0.2455 C.3 1 UNL11 -0.3031 7 C 1.7990 -0.6163 0.1691 C.3 1 UNL11 -0.2808 8 C 3.0363 0.1440 -0.3560 C.3 1 UNL11 -0.0577 9 C 3.2336 1.4653 0.3957 C.3 1 UNL11 -0.4539 10 C 4.2812 -0.7379 -0.1943 C.3 1 UNL11 -0.4561 11 H -1.6512 0.9593 -1.9796 H 1 UNL11 0.1478 12 H -2.5049 -0.5841 -2.1212 H 1 UNL11 0.1595 13 H -3.4063 0.9062 -1.8555 H 1 UNL11 0.1511 14 H -3.2321 2.1077 0.4889 H 1 UNL11 0.1517 15 H -2.1714 1.4254 1.7195 H 1 UNL11 0.1600 16 H -1.4881 2.1487 0.2571 H 1 UNL11 0.1471 17 H -3.7022 -1.5902 -0.0378 H 1 UNL11 0.1583 18 H -3.5812 -0.7633 1.5235 H 1 UNL11 0.1584 19 H -4.5425 -0.0635 0.2225 H 1 UNL11 0.1507 20 H 0.4524 0.1842 -1.3438 H 1 UNL11 0.1498 21 H 0.4729 1.1105 0.1743 H 1 UNL11 0.1512 22 H 1.8656 -0.7121 1.2707 H 1 UNL11 0.1516 23 H 1.8178 -1.6537 -0.2229 H 1 UNL11 0.1497 24 H 2.8914 0.3635 -1.4408 H 1 UNL11 0.1287 25 H 3.3294 1.3018 1.4747 H 1 UNL11 0.1466 26 H 4.1403 1.9801 0.0600 H 1 UNL11 0.1430 27 H 2.3926 2.1482 0.2392 H 1 UNL11 0.1400 28 H 4.1813 -1.6783 -0.7470 H 1 UNL11 0.1431 29 H 5.1772 -0.2313 -0.5682 H 1 UNL11 0.1433 30 H 4.4601 -0.9888 0.8569 H 1 UNL11 0.1462 @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 7 8 1 8 8 9 1 9 8 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 10 30 1