@MOLECULE 2,5,5-trimethyloctane-4-thione 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.8777 0.0424 0.2113 C.3 1 UNL11111111 -0.0414 2 C 2.6359 -0.5136 1.6174 C.3 1 UNL11111111 -0.4580 3 C 4.1504 -0.5757 -0.3840 C.3 1 UNL11111111 -0.4601 4 C 1.6865 -0.2687 -0.7242 C.3 1 UNL11111111 -0.3386 5 C 0.4013 0.4006 -0.3382 C.2 1 UNL11111111 0.1073 6 S 0.3521 1.9880 -0.0873 S.2 1 UNL11111111 -0.2354 7 C -0.8242 -0.5033 -0.2621 C.3 1 UNL11111111 0.0576 8 C -0.9911 -1.1818 -1.6343 C.3 1 UNL11111111 -0.4588 9 C -0.5720 -1.5562 0.8317 C.3 1 UNL11111111 -0.4570 10 C -2.1133 0.2816 0.0811 C.3 1 UNL11111111 -0.2859 11 C -3.3833 -0.5829 0.1088 C.3 1 UNL11111111 -0.2475 12 C -4.5805 0.2503 0.5703 C.3 1 UNL11111111 -0.4402 13 H 3.0217 1.1493 0.2769 H 1 UNL11111111 0.1521 14 H 2.5374 -1.6037 1.6118 H 1 UNL11111111 0.1418 15 H 3.4657 -0.2610 2.2877 H 1 UNL11111111 0.1469 16 H 1.7246 -0.0990 2.0631 H 1 UNL11111111 0.1488 17 H 4.0590 -1.6601 -0.5023 H 1 UNL11111111 0.1430 18 H 4.3819 -0.1498 -1.3660 H 1 UNL11111111 0.1438 19 H 5.0153 -0.3897 0.2631 H 1 UNL11111111 0.1476 20 H 1.9571 0.0415 -1.7605 H 1 UNL11111111 0.1684 21 H 1.5739 -1.3718 -0.7852 H 1 UNL11111111 0.1567 22 H -0.1140 -1.7694 -1.9214 H 1 UNL11111111 0.1454 23 H -1.8431 -1.8721 -1.6305 H 1 UNL11111111 0.1555 24 H -1.1739 -0.4417 -2.4218 H 1 UNL11111111 0.1534 25 H -0.4875 -1.0885 1.8197 H 1 UNL11111111 0.1528 26 H -1.3949 -2.2787 0.8812 H 1 UNL11111111 0.1538 27 H 0.3444 -2.1294 0.6557 H 1 UNL11111111 0.1484 28 H -1.9970 0.7733 1.0677 H 1 UNL11111111 0.1533 29 H -2.2644 1.0995 -0.6513 H 1 UNL11111111 0.1540 30 H -3.5864 -1.0017 -0.8943 H 1 UNL11111111 0.1320 31 H -3.2505 -1.4488 0.7826 H 1 UNL11111111 0.1326 32 H -4.4360 0.6293 1.5883 H 1 UNL11111111 0.1443 33 H -4.7417 1.1159 -0.0823 H 1 UNL11111111 0.1452 34 H -5.5015 -0.3421 0.5663 H 1 UNL11111111 0.1383 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 8 22 1 22 8 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 11 30 1 30 11 31 1 31 12 32 1 32 12 33 1 33 12 34 1