@MOLECULE S-(1,1-dimethylbutyl) (2S)-2-methylpentanethioate 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0982 0.1859 0.6544 C.3 1 UNL111 -0.1782 2 H 1.9072 1.2630 0.8899 H 1 UNL111 0.1681 3 C 2.4356 -0.5624 1.9467 C.3 1 UNL111 -0.4381 4 C 3.2415 0.0974 -0.3727 C.3 1 UNL111 -0.2697 5 C 4.3729 1.0765 -0.0397 C.3 1 UNL111 -0.2478 6 C 5.5095 0.9481 -1.0540 C.3 1 UNL111 -0.4403 7 C 0.8748 -0.4738 0.0567 C.2 1 UNL111 0.4454 8 O 0.9155 -1.4263 -0.6675 O.2 1 UNL111 -0.4449 9 S -0.6839 0.3110 0.5499 S.3 1 UNL111 -0.2180 10 C -2.0508 -0.7028 -0.2477 C.3 1 UNL111 0.1234 11 C -1.9004 -0.6682 -1.7618 C.3 1 UNL111 -0.4742 12 C -1.9602 -2.1401 0.2609 C.3 1 UNL111 -0.4805 13 C -3.3741 -0.0810 0.2259 C.3 1 UNL111 -0.3031 14 C -3.6727 1.3177 -0.3296 C.3 1 UNL111 -0.2482 15 C -5.0079 1.8283 0.2158 C.3 1 UNL111 -0.4418 16 H 3.3564 -0.1716 2.3962 H 1 UNL111 0.1535 17 H 1.6410 -0.4633 2.6967 H 1 UNL111 0.1555 18 H 2.5917 -1.6337 1.7655 H 1 UNL111 0.1565 19 H 3.6277 -0.9396 -0.4192 H 1 UNL111 0.1547 20 H 2.8547 0.3076 -1.3896 H 1 UNL111 0.1480 21 H 3.9891 2.1148 -0.0333 H 1 UNL111 0.1344 22 H 4.7559 0.8887 0.9811 H 1 UNL111 0.1341 23 H 5.9374 -0.0611 -1.0518 H 1 UNL111 0.1444 24 H 5.1644 1.1563 -2.0735 H 1 UNL111 0.1450 25 H 6.3216 1.6490 -0.8319 H 1 UNL111 0.1400 26 H -1.0025 -1.2098 -2.0992 H 1 UNL111 0.1734 27 H -2.7593 -1.1482 -2.2496 H 1 UNL111 0.1536 28 H -1.8327 0.3501 -2.1642 H 1 UNL111 0.1573 29 H -2.0346 -2.2100 1.3527 H 1 UNL111 0.1551 30 H -2.7688 -2.7545 -0.1571 H 1 UNL111 0.1538 31 H -1.0195 -2.6286 -0.0369 H 1 UNL111 0.1745 32 H -4.2002 -0.7629 -0.0706 H 1 UNL111 0.1494 33 H -3.4161 -0.0558 1.3342 H 1 UNL111 0.1522 34 H -2.8690 2.0315 -0.0680 H 1 UNL111 0.1473 35 H -3.7049 1.2925 -1.4352 H 1 UNL111 0.1372 36 H -5.8355 1.1654 -0.0579 H 1 UNL111 0.1419 37 H -4.9908 1.9032 1.3089 H 1 UNL111 0.1436 38 H -5.2398 2.8246 -0.1769 H 1 UNL111 0.1425 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 14 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 6 25 1 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1