@MOLECULE acetyl (3S)-3-methylhexanoate 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.3173 -1.1281 -0.2820 C.3 1 UNL11111111 -0.5125 2 C 3.2668 -0.0788 -0.1792 C.2 1 UNL11111111 0.6600 3 O 3.3781 1.1079 -0.2546 O.2 1 UNL11111111 -0.4369 4 O 2.0394 -0.6895 -0.0460 O.3 1 UNL11111111 -0.5606 5 C 0.9417 -0.0366 0.4844 C.2 1 UNL11111111 0.6450 6 O 1.0631 0.8699 1.2514 O.2 1 UNL11111111 -0.4322 7 C -0.2937 -0.7319 0.0088 C.3 1 UNL11111111 -0.3714 8 C -1.4978 0.2311 0.0475 C.3 1 UNL11111111 -0.0631 9 H -1.5420 0.7073 1.0600 H 1 UNL11111111 0.1538 10 C -1.3256 1.3267 -1.0069 C.3 1 UNL11111111 -0.4577 11 C -2.7896 -0.5731 -0.1861 C.3 1 UNL11111111 -0.2870 12 C -4.0363 0.2491 0.1672 C.3 1 UNL11111111 -0.2456 13 C -5.3018 -0.5971 0.0289 C.3 1 UNL11111111 -0.4440 14 H 4.5526 -1.5436 0.7119 H 1 UNL11111111 0.1885 15 H 3.9976 -1.9725 -0.9131 H 1 UNL11111111 0.1874 16 H 5.2477 -0.7159 -0.7037 H 1 UNL11111111 0.1857 17 H -0.1524 -1.1377 -1.0151 H 1 UNL11111111 0.1819 18 H -0.4771 -1.6187 0.6532 H 1 UNL11111111 0.1780 19 H -0.4090 1.9069 -0.8335 H 1 UNL11111111 0.1590 20 H -1.2739 0.9165 -2.0204 H 1 UNL11111111 0.1447 21 H -2.1595 2.0380 -0.9821 H 1 UNL11111111 0.1503 22 H -2.8452 -0.9095 -1.2376 H 1 UNL11111111 0.1400 23 H -2.7774 -1.4949 0.4259 H 1 UNL11111111 0.1361 24 H -3.9545 0.6385 1.2001 H 1 UNL11111111 0.1373 25 H -4.1048 1.1389 -0.4871 H 1 UNL11111111 0.1367 26 H -6.1990 -0.0066 0.2467 H 1 UNL11111111 0.1425 27 H -5.4106 -0.9962 -0.9854 H 1 UNL11111111 0.1420 28 H -5.2937 -1.4478 0.7194 H 1 UNL11111111 0.1422 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 7 17 1 17 7 18 1 18 10 19 1 19 10 20 1 20 10 21 1 21 11 22 1 22 11 23 1 23 12 24 1 24 12 25 1 25 13 26 1 26 13 27 1 27 13 28 1