HMDB0259916 RDKit 3D Xanthenone-4-acetic acid 29 31 0 0 0 0 0 0 0 0999 V2000 3.7920 0.7254 1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 1.3450 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 2.6494 0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 0.6378 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -0.5791 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -1.7962 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -2.9320 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -2.8143 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -1.5733 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 -1.4751 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 -2.5167 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 -0.2104 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -0.0778 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 1.1804 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 2.2555 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 2.1722 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 0.8857 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 0.7579 -0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -0.4296 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 3.0440 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 1.3445 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.3104 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -1.8755 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 -3.9087 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -3.6486 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 -0.9778 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 1.2665 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 3.2195 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.0209 -0.3444 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 5 1 0 19 9 2 0 17 12 1 0 3 20 1 0 4 21 1 0 4 22 1 0 6 23 1 0 7 24 1 0 8 25 1 0 13 26 1 0 14 27 1 0 15 28 1 0 16 29 1 0 M END