HMDB0060914 RDKit 3D Zileuton O-glucuronide 48 50 0 0 0 0 0 0 0 0999 V2000 1.2863 -1.2175 -2.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -1.1917 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -0.3530 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0180 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 0.7778 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 1.2828 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 2.0478 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 2.3687 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 1.8940 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 1.1116 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 0.3631 1.2288 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -0.4925 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -1.1175 0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.8731 0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4374 -0.1807 1.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 0.2738 1.0776 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2226 1.3605 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 1.8113 2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 1.9129 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -0.9426 0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8397 -0.5573 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -1.8534 -0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7124 -3.0219 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -2.1567 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9779 -2.5787 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 0.8513 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 1.8451 0.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 1.1850 -1.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.7006 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -0.1840 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 -1.7794 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -2.2026 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.3136 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 1.0739 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6909 2.4192 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 2.9719 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 2.1062 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 -0.2126 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 0.6126 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6061 2.2384 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -1.4872 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 -0.4974 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 -1.3001 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 -2.8498 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -2.9353 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -1.9297 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.7715 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 1.6316 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 12 26 1 0 26 27 2 3 26 28 1 0 11 3 1 0 24 14 1 0 10 5 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 4 33 1 0 6 34 1 0 7 35 1 0 8 36 1 0 9 37 1 0 14 38 1 6 16 39 1 6 19 40 1 0 20 41 1 1 21 42 1 0 22 43 1 6 23 44 1 0 24 45 1 1 25 46 1 0 27 47 1 0 28 48 1 0 M END