HMDB0041706 RDKit 3D Caffeic acid 3-O-sulfate 25 25 0 0 0 0 0 0 0 0999 V2000 -4.4064 -2.1824 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 -0.9434 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6340 -0.2725 -0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -0.1927 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.7758 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -0.0927 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 1.2686 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 1.9131 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 1.1866 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 1.8398 1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -0.1797 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -0.8922 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 -1.2885 -0.3037 S 0 0 0 0 0 6 0 0 0 0 0 0 3.1919 -1.9647 -1.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -2.2450 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 0.0385 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 -0.8068 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8627 0.2158 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 0.8968 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -1.8735 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 1.8906 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 2.9890 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 2.8292 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 0.5360 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -1.8941 0.3211 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 2 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 5 20 1 0 7 21 1 0 8 22 1 0 10 23 1 0 16 24 1 0 17 25 1 0 M END