HMDB0041705 RDKit 3D Caffeic acid 3-O-glucuronide 41 42 0 0 0 0 0 0 0 0999 V2000 4.9938 3.3665 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 2.3842 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 2.4750 -1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 1.1597 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 1.0650 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -0.1362 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -1.2680 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -2.3978 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -2.3903 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 -3.5441 1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -1.2479 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -1.3522 0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -0.3840 -0.0725 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2131 -0.1341 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.8813 0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3640 0.6926 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 1.5438 1.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -0.4328 2.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 1.2034 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5147 2.1208 -1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 -0.0679 -1.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5984 -0.7991 -0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -0.8824 -1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4437 -0.6898 -2.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -0.1695 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5486 2.6218 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 0.3409 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 1.9341 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 -1.3245 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -3.2753 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -3.5409 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 0.5383 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 1.8148 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -0.8935 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 1.6822 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 2.7378 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 0.1964 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -1.1146 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -1.9726 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.4612 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 0.7203 -0.4610 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 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 11 25 2 0 25 6 1 0 23 13 1 0 3 26 1 0 4 27 1 0 5 28 1 0 7 29 1 0 8 30 1 0 10 31 1 0 13 32 1 6 15 33 1 1 18 34 1 0 19 35 1 1 20 36 1 0 21 37 1 6 22 38 1 0 23 39 1 1 24 40 1 0 25 41 1 0 M END