HMDB0303040 RDKit 3D Caffeic acid 3-glucoside 42 43 0 0 0 0 0 0 0 0999 V2000 5.6916 2.2137 2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 1.1187 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7482 0.3940 1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 0.6135 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -0.5198 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.1272 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -2.3389 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 -2.9731 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -2.3780 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -3.0631 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -1.1566 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -0.6211 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 0.5535 0.0831 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8727 0.2970 1.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 0.1277 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3894 -1.1787 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -2.2401 0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7907 1.2238 -0.0354 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9053 1.7341 0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 2.2794 -0.1957 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1254 3.3779 -0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 1.5366 -0.8933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6133 2.4166 -1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -0.5447 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 0.6321 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 1.1833 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 -1.0435 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -2.8158 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -3.9221 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -2.6303 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 1.0715 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 0.0380 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -1.1276 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -1.3318 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -2.8696 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 0.8018 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 2.3456 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 2.5063 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 4.1727 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 0.9537 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 1.8819 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 0.4085 0.4184 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 1 0 15 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 11 24 2 0 24 6 1 0 22 13 1 0 3 25 1 0 4 26 1 0 5 27 1 0 7 28 1 0 8 29 1 0 10 30 1 0 13 31 1 1 15 32 1 1 16 33 1 0 16 34 1 0 17 35 1 0 18 36 1 6 19 37 1 0 20 38 1 1 21 39 1 0 22 40 1 6 23 41 1 0 24 42 1 0 M END