HMDB0240477 RDKit 3D 5-Caffeoylquinic acid 43 44 0 0 0 0 0 0 0 0999 V2000 0.6428 1.3991 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 0.7391 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -0.1039 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.1926 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -1.0026 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -1.7738 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -2.5035 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 -2.4990 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 -3.2608 -1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 -1.7115 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -1.6825 0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -0.9800 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 0.8911 0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 1.6544 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9936 0.7172 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -0.0587 0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3236 -0.6620 -0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -1.1045 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 -0.7514 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 -2.4341 0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 0.8005 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 2.1261 -1.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5126 3.0311 -1.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 2.6501 0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7537 3.6869 -0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -0.6676 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 0.4049 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -1.8029 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -3.1239 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7897 -3.2021 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 -1.1387 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -0.3623 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 2.1776 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 1.3482 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 0.0093 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -1.5748 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 -2.9377 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 0.9016 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 0.2463 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 2.1133 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 3.2372 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 3.2123 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 4.1846 -1.1133 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 12 5 1 0 24 14 1 0 3 26 1 0 4 27 1 0 6 28 1 0 7 29 1 0 9 30 1 0 11 31 1 0 12 32 1 0 14 33 1 1 15 34 1 0 15 35 1 0 17 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 22 40 1 6 23 41 1 0 24 42 1 1 25 43 1 0 M END