HMDB0304637 RDKit 3D 4,5-Dicaffeoylquinic acid 61 63 0 0 0 0 0 0 0 0999 V2000 2.1526 0.0996 1.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -0.3088 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 0.5354 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 1.6839 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 2.5067 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 3.7178 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 4.5818 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 4.2665 -2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 5.1435 -3.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 3.0801 -3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 2.7415 -4.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 2.2119 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -1.5261 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 -2.3151 1.4711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6748 -3.6306 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -4.7966 1.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8675 -4.7136 -0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -6.0259 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -6.3045 2.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.8525 0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -4.9759 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.6563 2.2091 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2918 -3.6133 2.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 -2.5938 1.2104 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3074 -1.4356 1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 -0.9674 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -1.5946 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 0.2458 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 0.6955 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 1.8827 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 2.2224 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 3.3023 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1756 4.0928 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0169 5.1953 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 3.7718 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 4.5953 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 2.6623 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 0.1436 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 1.9863 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 3.9581 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 5.5155 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 4.9134 -4.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 1.8698 -4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 1.2806 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -1.7673 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -3.5534 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -3.8509 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -4.1150 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -7.8224 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -5.6676 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -5.3393 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -3.3748 3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 -3.8050 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -2.9826 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 0.7886 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.1046 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1239 1.5967 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 3.5030 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 5.8021 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 4.4542 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 2.4375 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 8 10 1 0 10 11 1 0 10 12 2 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 20 1 0 16 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 2 0 12 5 1 0 24 14 1 0 37 30 1 0 3 38 1 0 4 39 1 0 6 40 1 0 7 41 1 0 9 42 1 0 11 43 1 0 12 44 1 0 14 45 1 1 15 46 1 0 15 47 1 0 17 48 1 0 20 49 1 0 21 50 1 0 21 51 1 0 22 52 1 1 23 53 1 0 24 54 1 6 28 55 1 0 29 56 1 0 31 57 1 0 32 58 1 0 34 59 1 0 36 60 1 0 37 61 1 0 M END