HMDB0041707 RDKit 3D Caffeic acid 4-O-glucuronide 41 42 0 0 0 0 0 0 0 0999 V2000 7.8682 0.1746 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2256 -0.5703 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9157 -1.3916 1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -0.5381 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.2335 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 0.3120 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 1.1673 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 1.2919 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 0.5427 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 0.7405 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 0.2105 -0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4743 -0.4445 -1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3747 -1.2068 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9636 -2.3014 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -2.4020 -2.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 -3.2009 -0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -0.3027 -0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3916 -0.9740 0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 0.5835 0.9914 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4635 1.4239 1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 1.2970 0.1932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8350 2.2032 0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -0.2992 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -1.0608 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -0.4221 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5529 -1.0544 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.1714 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 0.8561 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 1.7532 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 1.9764 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -0.5393 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -1.6837 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -3.0356 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 0.4218 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 -0.5775 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -0.1456 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 1.1350 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 1.8099 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 2.0485 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 -1.6960 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -1.1008 1.0010 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 9 23 1 0 23 24 1 0 23 25 2 0 25 6 1 0 21 11 1 0 3 26 1 0 4 27 1 0 5 28 1 0 7 29 1 0 8 30 1 0 11 31 1 1 13 32 1 1 16 33 1 0 17 34 1 6 18 35 1 0 19 36 1 1 20 37 1 0 21 38 1 6 22 39 1 0 24 40 1 0 25 41 1 0 M END