HMDB0303167 RDKit 3D Thiamine hydrochloride 38 37 0 0 0 0 0 0 0 0999 V2000 4.5763 -1.2663 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -0.4839 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 0.7275 -1.8251 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.4876 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 0.9692 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 1.8104 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 1.5069 0.1868 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.0657 2.0345 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 1.4687 -1.1939 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 0.5790 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 -0.2298 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 -1.7035 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.9644 -0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 0.7749 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 0.1401 2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -0.2606 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -0.7843 1.4374 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -0.9843 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 15 0 0 0 0 0 0 5.1141 -0.5961 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -1.6722 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -2.1329 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 2.4629 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 1.7425 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 2.8808 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 2.6799 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.0739 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 0.0761 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -2.1876 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -2.1152 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -1.2735 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 0.2112 2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 0.6228 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -0.9366 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -1.7265 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -1.9312 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 2 0 14 15 1 0 5 16 1 0 16 17 2 3 16 18 1 0 18 2 1 0 14 7 1 0 1 21 1 0 1 22 1 0 1 23 1 0 4 24 1 0 6 25 1 0 6 26 1 0 8 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 15 33 1 0 15 34 1 0 15 35 1 0 17 36 1 0 18 37 1 0 19 38 1 0 M CHG 2 7 1 20 -1 M END