@MOLECULE S-pentyl (2S)-2-methylpentanethioate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.3693 0.5075 -0.4380 C.3 1 UNL11111111 -0.1770 2 H 2.4159 0.1040 -1.4802 H 1 UNL11111111 0.1654 3 C 2.5650 2.0248 -0.4842 C.3 1 UNL11111111 -0.4382 4 C 3.4449 -0.1912 0.4142 C.3 1 UNL11111111 -0.2707 5 C 4.8027 -0.2032 -0.2990 C.3 1 UNL11111111 -0.2450 6 C 5.8582 -0.8933 0.5647 C.3 1 UNL11111111 -0.4409 7 C 1.0309 0.2446 0.2135 C.2 1 UNL11111111 0.4247 8 O 0.7354 0.5945 1.3197 O.2 1 UNL11111111 -0.4320 9 S -0.1348 -0.6791 -0.8276 S.3 1 UNL11111111 -0.1391 10 C -1.6435 -0.7969 0.2113 C.3 1 UNL11111111 -0.2998 11 C -2.8224 -0.1044 -0.4640 C.3 1 UNL11111111 -0.2704 12 C -4.0899 -0.2802 0.3872 C.3 1 UNL11111111 -0.2721 13 C -5.2984 0.3619 -0.3070 C.3 1 UNL11111111 -0.2489 14 C -6.5674 0.1725 0.5239 C.3 1 UNL11111111 -0.4380 15 H 3.5424 2.2864 -0.9061 H 1 UNL11111111 0.1523 16 H 1.8002 2.5128 -1.1003 H 1 UNL11111111 0.1511 17 H 2.5127 2.4675 0.5204 H 1 UNL11111111 0.1630 18 H 3.5320 0.3112 1.3980 H 1 UNL11111111 0.1559 19 H 3.1354 -1.2316 0.6370 H 1 UNL11111111 0.1456 20 H 4.7162 -0.7185 -1.2745 H 1 UNL11111111 0.1353 21 H 5.1243 0.8306 -0.5285 H 1 UNL11111111 0.1355 22 H 5.5781 -1.9280 0.7937 H 1 UNL11111111 0.1450 23 H 6.8296 -0.9207 0.0586 H 1 UNL11111111 0.1408 24 H 5.9998 -0.3718 1.5186 H 1 UNL11111111 0.1451 25 H -1.8537 -1.8700 0.3792 H 1 UNL11111111 0.1618 26 H -1.4477 -0.3553 1.2112 H 1 UNL11111111 0.1799 27 H -2.6195 0.9762 -0.6061 H 1 UNL11111111 0.1493 28 H -2.9990 -0.5140 -1.4785 H 1 UNL11111111 0.1464 29 H -4.2851 -1.3538 0.5657 H 1 UNL11111111 0.1379 30 H -3.9432 0.1727 1.3858 H 1 UNL11111111 0.1417 31 H -5.1119 1.4401 -0.4722 H 1 UNL11111111 0.1355 32 H -5.4370 -0.0792 -1.3123 H 1 UNL11111111 0.1338 33 H -6.7952 -0.8890 0.6714 H 1 UNL11111111 0.1423 34 H -6.4699 0.6290 1.5154 H 1 UNL11111111 0.1437 35 H -7.4342 0.6300 0.0345 H 1 UNL11111111 0.1400 @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 11 12 1 12 12 13 1 13 13 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 6 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1