HMDB0031758 RDKit 3D Allithiamine 45 45 0 0 0 0 0 0 0 0999 V2000 5.3709 0.0344 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -0.4410 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0304 0.0092 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 0.7703 -2.3078 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 -0.6214 -2.5923 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -0.5055 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 0.7347 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 1.1754 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 2.3941 0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -1.5855 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -2.7791 -1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -1.7317 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -3.0218 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -3.9435 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -0.8494 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 0.0188 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -0.0325 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 0.7756 -0.7314 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 1.6485 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6878 2.5342 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 1.7037 1.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 0.9196 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.9914 2.9195 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -0.3223 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 0.7727 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -1.1974 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -0.8833 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 0.7867 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 1.0982 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.5379 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 1.4578 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 0.4079 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 2.6512 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -2.5126 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -2.9118 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -3.6370 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -3.1528 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -0.3558 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -1.4866 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 -0.7411 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2217 2.6986 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 3.5324 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 2.0845 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 1.6788 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 0.2957 3.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 16 1 0 1 24 1 0 1 25 1 0 2 26 1 0 3 27 1 0 3 28 1 0 7 29 1 0 7 30 1 0 8 31 1 0 8 32 1 0 9 33 1 0 11 34 1 0 11 35 1 0 11 36 1 0 13 37 1 0 15 38 1 0 15 39 1 0 17 40 1 0 20 41 1 0 20 42 1 0 20 43 1 0 23 44 1 0 23 45 1 0 M END