HMDB0301709 RDKit 3D 5-p-Coumaroylquinic acid 42 43 0 0 0 0 0 0 0 0999 V2000 0.0410 1.2035 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 0.7081 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 0.7401 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 0.2283 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.2663 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 0.8155 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 0.8139 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 0.2600 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0964 0.2432 0.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 -0.2966 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 -0.2981 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 0.1394 -0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 0.0414 -0.5636 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4159 0.6117 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 0.2955 0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5278 0.9687 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 0.7416 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 0.2969 3.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 1.6811 1.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 -1.1747 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -1.5657 -0.9066 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9064 -0.5836 -1.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -1.4515 -0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2543 -2.1002 -1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 1.2105 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -0.2189 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 1.2628 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 1.2570 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5396 1.0050 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 -0.7330 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -0.7400 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 0.4994 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 0.1689 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 1.7172 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 0.9522 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4869 2.5087 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 -1.2869 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 -1.7866 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 -2.5652 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -0.9195 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -1.8484 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -3.0681 -1.4031 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 2 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 17 19 1 0 15 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 11 5 1 0 23 13 1 0 3 25 1 0 4 26 1 0 6 27 1 0 7 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 6 14 33 1 0 14 34 1 0 16 35 1 0 19 36 1 0 20 37 1 0 20 38 1 0 21 39 1 6 22 40 1 0 23 41 1 1 24 42 1 0 M END