@MOLECULE S-methyl 5-methylhexanethioate 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.4576 -0.1386 0.2771 C.3 1 UNL11111111 -0.0582 2 C 3.6793 -1.2572 -0.7473 C.3 1 UNL11111111 -0.4543 3 C 4.6698 0.8024 0.2880 C.3 1 UNL11111111 -0.4588 4 C 2.1841 0.6672 -0.0466 C.3 1 UNL11111111 -0.2895 5 C 0.9176 -0.1478 0.2320 C.3 1 UNL11111111 -0.2510 6 C -0.3377 0.6839 -0.0652 C.3 1 UNL11111111 -0.3718 7 C -1.5641 -0.1554 0.1129 C.2 1 UNL11111111 0.4332 8 O -1.5738 -1.3038 0.4513 O.2 1 UNL11111111 -0.4273 9 S -3.1188 0.7232 -0.2420 S.3 1 UNL11111111 -0.0996 10 C -4.3617 -0.5684 0.0509 C.3 1 UNL11111111 -0.4752 11 H 3.3491 -0.5944 1.2909 H 1 UNL11111111 0.1317 12 H 2.8590 -1.9834 -0.7339 H 1 UNL11111111 0.1458 13 H 3.7534 -0.8606 -1.7652 H 1 UNL11111111 0.1438 14 H 4.6039 -1.8069 -0.5402 H 1 UNL11111111 0.1431 15 H 4.8133 1.2827 -0.6856 H 1 UNL11111111 0.1442 16 H 4.5568 1.5940 1.0357 H 1 UNL11111111 0.1410 17 H 5.5908 0.2582 0.5237 H 1 UNL11111111 0.1447 18 H 2.1716 1.5954 0.5556 H 1 UNL11111111 0.1367 19 H 2.2075 0.9921 -1.1032 H 1 UNL11111111 0.1392 20 H 0.9109 -1.0731 -0.3786 H 1 UNL11111111 0.1541 21 H 0.9026 -0.4943 1.2840 H 1 UNL11111111 0.1501 22 H -0.3678 1.5741 0.6003 H 1 UNL11111111 0.1781 23 H -0.2854 1.0901 -1.0992 H 1 UNL11111111 0.1787 24 H -4.2183 -1.4274 -0.6171 H 1 UNL11111111 0.1749 25 H -4.3200 -0.9441 1.0812 H 1 UNL11111111 0.1752 26 H -5.3592 -0.1498 -0.1276 H 1 UNL11111111 0.1713 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 10 24 1 24 10 25 1 25 10 26 1