HMDB0240451 RDKit 3D 3,5-Dihydroxyphenylvaleric acid glucuronide 49 50 0 0 0 0 0 0 0 0999 V2000 2.8157 3.2683 -2.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 2.4398 -2.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 2.7548 -4.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 1.1039 -2.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 1.0105 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 -0.3262 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -1.4612 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 -1.3674 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -1.9681 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -1.8953 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -2.4870 3.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.2671 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -0.6777 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -0.0401 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 0.1739 0.9787 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8438 -0.6564 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -0.6009 1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7627 -1.7881 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 -1.7967 2.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -2.8760 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 0.6886 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 0.8352 -0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 1.8041 1.4669 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1742 3.0176 0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 1.5918 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 2.3719 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -0.7452 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 3.7275 -4.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 0.3138 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 1.0496 -3.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 1.1652 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 1.7937 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -0.4878 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -0.2422 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 -2.4264 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -1.4638 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -2.4550 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -3.4766 3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -1.2300 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -0.2285 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -0.5056 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -3.7890 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.7811 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4767 0.1044 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 1.8865 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 2.9236 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 2.0301 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 2.0925 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -0.2824 -1.4497 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 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 13 27 2 0 27 8 1 0 25 15 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 9 37 1 0 11 38 1 0 12 39 1 0 15 40 1 1 17 41 1 1 20 42 1 0 21 43 1 0 22 44 1 0 23 45 1 1 24 46 1 0 25 47 1 0 26 48 1 0 27 49 1 0 M END