HMDB0003164 RDKit 3D Chlorogenic acid 43 44 0 0 0 0 0 0 0 0999 V2000 -0.0245 2.8621 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.7104 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.3032 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 0.1023 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.3784 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -1.6760 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -2.1748 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 -1.3939 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 -1.8553 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -0.0904 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 0.7383 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 0.4160 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 0.8569 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 1.2783 0.2455 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7784 0.4622 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -0.7813 0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3228 -1.2279 1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 -1.7968 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -2.8602 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -1.6206 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 -0.5128 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 0.9298 -0.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7313 1.8030 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 1.2813 -1.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7356 2.5838 -1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 2.0052 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -0.5679 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -2.2998 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -3.2014 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4657 -2.7820 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 0.4157 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 1.4440 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 2.3466 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 1.0323 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 0.1085 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 -0.4836 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -2.2231 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 -0.7963 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -1.1165 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 1.0272 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 1.4646 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 0.5898 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 3.0775 -1.3905 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 1 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 6 25 43 1 0 M END