@MOLECULE pyruvic thiosemicarbazone 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.5431 0.3956 -0.0014 S.2 1 UNL1111111111 -0.4880 2 O 3.1343 -0.4409 -1.1481 O.3 1 UNL1111111111 -0.5314 3 O 3.2281 -0.6810 1.0752 O.2 1 UNL1111111111 -0.4537 4 N 0.3047 -0.1717 0.0233 N.2 1 UNL1111111111 -0.1695 5 N -0.9133 0.4254 0.0062 N.am 1 UNL1111111111 -0.3884 6 N -1.8989 -1.7295 -0.0334 N.am 1 UNL1111111111 -0.5610 7 C 1.3913 0.5316 0.0525 C.2 1 UNL1111111111 0.0321 8 C 1.5657 2.0064 0.0478 C.3 1 UNL1111111111 -0.4640 9 C 2.6562 -0.2672 0.1065 C.2 1 UNL1111111111 0.6357 10 C -2.0534 -0.3834 -0.0088 C.2 1 UNL1111111111 0.4999 11 H 1.0836 2.4808 0.9192 H 1 UNL1111111111 0.1779 12 H 1.1441 2.4614 -0.8652 H 1 UNL1111111111 0.1796 13 H 2.6247 2.3114 0.0784 H 1 UNL1111111111 0.1812 14 H -1.0143 1.4449 0.0139 H 1 UNL1111111111 0.3343 15 H -0.9875 -2.1574 -0.0341 H 1 UNL1111111111 0.3249 16 H -2.7004 -2.3369 -0.0353 H 1 UNL1111111111 0.3334 17 H 3.9795 -0.9607 -1.1817 H 1 UNL1111111111 0.3569 @BOND 1 1 10 2 2 2 9 1 3 2 17 1 4 3 9 2 5 4 5 1 6 4 7 2 7 5 10 1 8 5 14 1 9 6 10 1 10 6 15 1 11 6 16 1 12 7 8 1 13 7 9 1 14 8 11 1 15 8 12 1 16 8 13 1