HMDB0041721 RDKit 3D Dihydrocaffeic acid 3-sulfate 27 27 0 0 0 0 0 0 0 0999 V2000 -4.4791 0.4339 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 0.9451 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 1.8068 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 0.6151 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -0.3473 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.7516 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -1.8646 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -2.3370 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -1.6610 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -2.0942 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -0.5386 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.1401 -1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 1.3792 -0.2748 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7553 1.6495 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 1.0518 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 2.8134 -1.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -0.1104 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 2.5343 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 1.5456 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 0.1777 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -1.2543 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 0.0607 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -2.4169 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -3.2159 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -2.8942 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 3.5841 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 0.7486 -1.5448 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 2 0 17 6 1 0 3 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 10 25 1 0 16 26 1 0 17 27 1 0 M END