@MOLECULE 2,5,5-trimethyl-4-thiaheptane 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6606 0.1679 -0.3050 C.3 1 UNL11 -0.0478 2 C -3.8326 -0.7428 0.0972 C.3 1 UNL11 -0.4568 3 C -2.8498 1.5541 0.3209 C.3 1 UNL11 -0.4535 4 C -1.3530 -0.4859 0.1593 C.3 1 UNL11 -0.3204 5 S 0.0824 0.3465 -0.6358 S.3 1 UNL11 -0.1346 6 C 1.5655 -0.5472 0.0749 C.3 1 UNL11 0.0925 7 C 1.5244 -0.5433 1.5997 C.3 1 UNL11 -0.4687 8 C 1.5746 -1.9880 -0.4406 C.3 1 UNL11 -0.4729 9 C 2.8062 0.1870 -0.4644 C.3 1 UNL11 -0.2711 10 C 3.0086 1.5967 0.0900 C.3 1 UNL11 -0.4353 11 H -2.6628 0.2690 -1.4193 H 1 UNL11 0.1428 12 H -4.7894 -0.3139 -0.2202 H 1 UNL11 0.1464 13 H -3.7492 -1.7324 -0.3637 H 1 UNL11 0.1422 14 H -3.8797 -0.8807 1.1824 H 1 UNL11 0.1450 15 H -2.0708 2.2564 0.0003 H 1 UNL11 0.1559 16 H -3.8133 1.9886 0.0329 H 1 UNL11 0.1422 17 H -2.8192 1.5114 1.4147 H 1 UNL11 0.1436 18 H -1.2586 -0.4243 1.2569 H 1 UNL11 0.1527 19 H -1.3402 -1.5568 -0.1091 H 1 UNL11 0.1499 20 H 0.7479 -1.2053 1.9996 H 1 UNL11 0.1459 21 H 2.4808 -0.8896 2.0146 H 1 UNL11 0.1534 22 H 1.3470 0.4589 2.0120 H 1 UNL11 0.1605 23 H 1.6027 -2.0369 -1.5372 H 1 UNL11 0.1592 24 H 2.4555 -2.5300 -0.0727 H 1 UNL11 0.1504 25 H 0.6975 -2.5576 -0.1126 H 1 UNL11 0.1487 26 H 3.7026 -0.4239 -0.2261 H 1 UNL11 0.1404 27 H 2.7762 0.2270 -1.5733 H 1 UNL11 0.1491 28 H 3.9055 2.0576 -0.3402 H 1 UNL11 0.1396 29 H 2.1656 2.2596 -0.1407 H 1 UNL11 0.1585 30 H 3.1316 1.5927 1.1782 H 1 UNL11 0.1423 @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 6 8 1 8 6 9 1 9 9 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 7 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 8 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 10 30 1