@MOLECULE 2-oxo-3-(pentylsulfanyl)propanoic acid 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0454 0.8332 0.0015 S.3 1 UNL1111 0.0442 2 O -2.8413 1.5508 0.0384 O.2 1 UNL1111 -0.3005 3 O -5.0201 0.0229 -0.0594 O.3 1 UNL1111 -0.4916 4 O -3.7505 -1.8137 0.0422 O.2 1 UNL1111 -0.4852 5 C 3.9604 -0.5151 -0.0192 C.3 1 UNL1111 -0.2720 6 C 2.7627 0.4480 -0.0014 C.3 1 UNL1111 -0.2697 7 C 5.2800 0.2677 -0.0011 C.3 1 UNL1111 -0.2498 8 C 1.4592 -0.3456 0.0051 C.3 1 UNL1111 -0.3273 9 C 6.4755 -0.6845 0.0025 C.3 1 UNL1111 -0.4390 10 C -1.3558 -0.3511 -0.0166 C.3 1 UNL1111 -0.4508 11 C -2.6606 0.3704 0.0093 C.2 1 UNL1111 0.3971 12 C -3.8415 -0.6154 0.0017 C.2 1 UNL1111 0.5133 13 H 3.9187 -1.1621 -0.9153 H 1 UNL1111 0.1382 14 H 3.9155 -1.1964 0.8508 H 1 UNL1111 0.1384 15 H 2.8182 1.1207 -0.8811 H 1 UNL1111 0.1503 16 H 2.8339 1.1059 0.8887 H 1 UNL1111 0.1501 17 H 5.3350 0.9387 -0.8793 H 1 UNL1111 0.1360 18 H 5.3192 0.9271 0.8871 H 1 UNL1111 0.1361 19 H 1.4053 -0.9954 0.8970 H 1 UNL1111 0.1538 20 H 1.4020 -1.0054 -0.8789 H 1 UNL1111 0.1535 21 H 6.4671 -1.3374 0.8824 H 1 UNL1111 0.1432 22 H 6.4793 -1.3267 -0.8854 H 1 UNL1111 0.1431 23 H 7.4222 -0.1326 0.0122 H 1 UNL1111 0.1426 24 H -1.2858 -1.0450 0.8507 H 1 UNL1111 0.1978 25 H -1.2955 -1.0059 -0.9138 H 1 UNL1111 0.1960 26 H -5.8041 -0.5906 -0.0631 H 1 UNL1111 0.3523 @BOND 1 1 8 1 2 1 10 1 3 2 11 2 4 3 12 1 5 3 26 1 6 4 12 2 7 5 6 1 8 5 7 1 9 5 13 1 10 5 14 1 11 6 8 1 12 6 15 1 13 6 16 1 14 7 9 1 15 7 17 1 16 7 18 1 17 8 19 1 18 8 20 1 19 9 21 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 24 1 24 10 25 1 25 11 12 1