HMDB0000881 RDKit 3D Xanthurenic acid 22 23 0 0 0 0 0 0 0 0999 V2000 -4.1210 0.5738 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -0.3160 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -1.6496 -0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 0.1010 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 1.4208 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 1.7380 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 3.0574 0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 0.7458 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 1.0231 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 0.0129 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -1.3113 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -1.6125 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -2.9463 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -0.5987 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.8536 -0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 -2.3423 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 2.1761 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 3.8163 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 2.0638 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 0.2275 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -2.1240 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -3.2022 -0.3440 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 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 4 1 0 14 8 1 0 3 16 1 0 5 17 1 0 7 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 13 22 1 0 M END