HMDB0002091 RDKit 3D Isovalerylglucuronide 37 37 0 0 0 0 0 0 0 0999 V2000 5.1884 0.6781 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 0.2662 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -1.1243 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 1.2204 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.8372 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 1.0810 -1.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 0.2431 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -0.0732 -0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6761 0.7713 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 0.6106 -0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8263 1.6572 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 1.7252 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 2.5485 1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -0.7666 0.1921 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8432 -1.4062 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -1.6081 0.8478 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0616 -1.1158 2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -1.5157 -0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4320 -2.0906 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 1.6815 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 0.8238 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9826 -0.0097 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 0.3364 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -1.8498 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -1.0419 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -1.4327 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 1.2399 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 2.2560 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 0.2242 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 0.7687 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 3.5118 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -0.6612 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 -0.7271 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -2.6736 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -0.9143 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -2.1118 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -1.3586 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 8 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 8 29 1 6 10 30 1 6 13 31 1 0 14 32 1 1 15 33 1 0 16 34 1 1 17 35 1 0 18 36 1 1 19 37 1 0 M END