@MOLECULE S-(2,2-dimethylpropyl) 4,4-dimethylpentanethioate 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.3033 0.9231 -1.2604 C.3 1 UNL111 -0.4670 2 C -4.1202 0.0630 -0.0008 C.3 1 UNL111 0.1300 3 C -4.3031 0.9318 1.2528 C.3 1 UNL111 -0.4671 4 C -5.1877 -1.0480 0.0027 C.3 1 UNL111 -0.4700 5 C -2.7325 -0.6163 0.0026 C.3 1 UNL111 -0.2810 6 C -1.5590 0.3714 -0.0025 C.3 1 UNL111 -0.3639 7 C -0.2642 -0.3785 0.0014 C.2 1 UNL111 0.4432 8 O -0.1557 -1.5717 0.0026 O.2 1 UNL111 -0.4389 9 S 1.2178 0.6772 0.0044 S.3 1 UNL111 -0.1402 10 C 2.5391 -0.6006 0.0053 C.3 1 UNL111 -0.3257 11 C 3.9565 -0.0027 -0.0016 C.3 1 UNL111 0.1368 12 C 4.2100 0.8465 1.2517 C.3 1 UNL111 -0.4681 13 C 4.9409 -1.1919 0.0002 C.3 1 UNL111 -0.4681 14 C 4.2019 0.8361 -1.2631 C.3 1 UNL111 -0.4681 15 H -3.6280 1.7840 -1.2666 H 1 UNL111 0.1428 16 H -4.1146 0.3436 -2.1703 H 1 UNL111 0.1466 17 H -5.3247 1.3132 -1.3273 H 1 UNL111 0.1443 18 H -5.3253 1.3194 1.3190 H 1 UNL111 0.1443 19 H -4.1102 0.3591 2.1662 H 1 UNL111 0.1466 20 H -3.6304 1.7948 1.2515 H 1 UNL111 0.1428 21 H -5.0976 -1.6919 -0.8783 H 1 UNL111 0.1465 22 H -5.1004 -1.6842 0.8895 H 1 UNL111 0.1465 23 H -6.1989 -0.6287 -0.0005 H 1 UNL111 0.1448 24 H -2.6496 -1.2822 0.8853 H 1 UNL111 0.1529 25 H -2.6504 -1.2903 -0.8739 H 1 UNL111 0.1529 26 H -1.6242 1.0379 -0.8902 H 1 UNL111 0.1795 27 H -1.6246 1.0471 0.8780 H 1 UNL111 0.1794 28 H 2.3992 -1.2476 0.8928 H 1 UNL111 0.1684 29 H 2.3930 -1.2555 -0.8756 H 1 UNL111 0.1686 30 H 3.9550 0.3014 2.1668 H 1 UNL111 0.1485 31 H 5.2647 1.1348 1.3243 H 1 UNL111 0.1465 32 H 3.6284 1.7748 1.2499 H 1 UNL111 0.1534 33 H 4.8045 -1.8266 -0.8815 H 1 UNL111 0.1477 34 H 5.9793 -0.8438 -0.0060 H 1 UNL111 0.1494 35 H 4.8126 -1.8185 0.8887 H 1 UNL111 0.1477 36 H 3.6141 1.7603 -1.2681 H 1 UNL111 0.1535 37 H 5.2548 1.1295 -1.3410 H 1 UNL111 0.1464 38 H 3.9481 0.2814 -2.1731 H 1 UNL111 0.1485 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 10 28 1 28 10 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 35 14 36 1 36 14 37 1 37 14 38 1