@MOLECULE 3,3-dimethyl-4-thiaoctane 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.9373 -0.4016 0.0151 C.3 1 UNL1 -0.0653 2 C 3.6530 0.3747 0.3032 C.3 1 UNL1 -0.0552 3 C 2.4227 -0.4159 -0.1721 C.3 1 UNL1 -0.0442 4 C 1.1553 0.3788 0.1266 C.3 1 UNL1 -0.0058 5 S -0.3043 -0.5830 -0.4492 S.3 1 UNL1 -0.1545 6 C -1.7563 0.5058 0.0086 C.3 1 UNL1 0.0108 7 C -1.7715 0.7726 1.5103 C.3 1 UNL1 -0.0507 8 C -1.6579 1.8296 -0.7533 C.3 1 UNL1 -0.0507 9 C -3.0189 -0.2431 -0.4539 C.3 1 UNL1 -0.0417 10 C -3.3307 -1.5205 0.3246 C.3 1 UNL1 -0.0640 11 H 5.8203 0.1524 0.3522 H 1 UNL1 0.0230 12 H 4.9431 -1.3718 0.5247 H 1 UNL1 0.0230 13 H 5.0581 -0.5920 -1.0574 H 1 UNL1 0.0230 14 H 3.5732 0.5850 1.3863 H 1 UNL1 0.0263 15 H 3.6874 1.3609 -0.1971 H 1 UNL1 0.0263 16 H 2.5144 -0.6289 -1.2561 H 1 UNL1 0.0273 17 H 2.4012 -1.4045 0.3288 H 1 UNL1 0.0273 18 H 1.0631 0.5764 1.2090 H 1 UNL1 0.0376 19 H 1.1780 1.3569 -0.3848 H 1 UNL1 0.0376 20 H -0.9643 1.4444 1.8245 H 1 UNL1 0.0243 21 H -2.7146 1.2480 1.8117 H 1 UNL1 0.0243 22 H -1.6797 -0.1487 2.1013 H 1 UNL1 0.0243 23 H -1.6066 1.6814 -1.8401 H 1 UNL1 0.0243 24 H -2.5356 2.4596 -0.5578 H 1 UNL1 0.0243 25 H -0.7811 2.4191 -0.4624 H 1 UNL1 0.0243 26 H -3.8837 0.4487 -0.3673 H 1 UNL1 0.0276 27 H -2.9497 -0.4783 -1.5366 H 1 UNL1 0.0276 28 H -4.2507 -1.9861 -0.0481 H 1 UNL1 0.0230 29 H -2.5340 -2.2690 0.2341 H 1 UNL1 0.0230 30 H -3.4726 -1.3230 1.3926 H 1 UNL1 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 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 1 12 1 12 1 13 1 13 2 14 1 14 2 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