@MOLECULE S-isopentyl 3,3-dimethylbutanethioate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5853 1.3534 -0.9223 C.3 1 UNL111 -0.4742 2 C -3.6115 0.1082 -0.0281 C.3 1 UNL111 0.1596 3 C -3.7046 0.5202 1.4458 C.3 1 UNL111 -0.4741 4 C -4.8382 -0.7493 -0.3932 C.3 1 UNL111 -0.4734 5 C -2.3461 -0.7568 -0.2680 C.3 1 UNL111 -0.4032 6 C -1.0625 -0.0650 0.0501 C.2 1 UNL111 0.4601 7 O -0.9142 1.0602 0.4290 O.2 1 UNL111 -0.4375 8 S 0.4041 -1.1285 -0.1963 S.3 1 UNL111 -0.1622 9 C 1.7643 0.0185 0.2714 C.3 1 UNL111 -0.2869 10 C 3.1043 -0.6068 -0.0944 C.3 1 UNL111 -0.2891 11 C 4.2687 0.3264 0.3065 C.3 1 UNL111 -0.0567 12 C 5.5885 -0.4540 0.2620 C.3 1 UNL111 -0.4565 13 C 4.3478 1.5380 -0.6283 C.3 1 UNL111 -0.4548 14 H -2.7452 2.0134 -0.6658 H 1 UNL111 0.1676 15 H -3.4906 1.0938 -1.9805 H 1 UNL111 0.1426 16 H -4.5003 1.9439 -0.8062 H 1 UNL111 0.1471 17 H -4.6300 1.0705 1.6460 H 1 UNL111 0.1472 18 H -3.6837 -0.3458 2.1136 H 1 UNL111 0.1428 19 H -2.8733 1.1796 1.7304 H 1 UNL111 0.1670 20 H -4.8206 -1.0532 -1.4444 H 1 UNL111 0.1444 21 H -4.8954 -1.6558 0.2172 H 1 UNL111 0.1443 22 H -5.7672 -0.1909 -0.2331 H 1 UNL111 0.1495 23 H -2.4360 -1.6902 0.3322 H 1 UNL111 0.1810 24 H -2.3404 -1.0928 -1.3295 H 1 UNL111 0.1813 25 H 1.6161 0.9870 -0.2453 H 1 UNL111 0.1697 26 H 1.7019 0.2333 1.3546 H 1 UNL111 0.1630 27 H 3.2334 -1.5841 0.4134 H 1 UNL111 0.1480 28 H 3.1652 -0.8210 -1.1797 H 1 UNL111 0.1514 29 H 4.1010 0.6850 1.3508 H 1 UNL111 0.1320 30 H 5.7928 -0.8424 -0.7414 H 1 UNL111 0.1458 31 H 6.4338 0.1833 0.5445 H 1 UNL111 0.1458 32 H 5.5757 -1.3053 0.9510 H 1 UNL111 0.1426 33 H 3.4256 2.1287 -0.6010 H 1 UNL111 0.1445 34 H 5.1706 2.2041 -0.3455 H 1 UNL111 0.1453 35 H 4.5132 1.2342 -1.6675 H 1 UNL111 0.1459 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 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 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 9 25 1 25 9 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