1,5-Dicaffeoylquinic acid Mrv2104 06072104232D 37 39 0 0 1 0 999 V2000 1.4404 -3.7005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0279 -2.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -4.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -4.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -3.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -2.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -3.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -4.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2154 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -4.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -4.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2154 -3.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 -2.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 -3.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -3.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -2.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 -5.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -5.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -4.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -5.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -5.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -5.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -5.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 -5.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -6.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -6.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 -5.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -6.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -6.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -5.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 12 19 1 0 0 0 0 6 20 1 0 0 0 0 1 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 20 21 1 0 0 0 0 6 7 1 0 0 0 0 4 34 1 0 0 0 0 4 22 1 0 0 0 0 29 37 1 0 0 0 0 M END