HMDB0251530 RDKit 3D Thioctic acid 26 26 0 0 0 0 0 0 0 0999 V2000 2.9898 1.5886 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.4380 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 0.3724 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -0.8256 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -0.5453 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 0.0720 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 0.4250 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -0.6509 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -0.1464 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 0.8257 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 -0.0304 -2.2277 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -1.4217 -1.1729 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 1.1263 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -1.5200 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -1.2886 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.0935 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -1.5303 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -0.6879 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 0.9464 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 0.8322 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 1.3206 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 -1.4553 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 0.3334 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -1.0292 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 1.0380 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 1.7194 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 3 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 M END