HMDB0030653 RDKit 3D Cryptochlorogenic acid 43 44 0 0 0 0 0 0 0 0999 V2000 -0.1615 0.5439 2.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 0.4071 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 0.5894 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 0.4292 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.5886 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 0.3914 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.5331 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 0.8696 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 1.0093 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 1.0730 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9160 1.4126 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 0.9239 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 0.0798 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 -0.0864 0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7898 0.7851 0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9351 1.0127 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.1799 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 -1.0800 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6868 -2.0363 -1.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -0.7757 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1415 -1.3696 -2.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 0.1193 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -1.6929 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -1.5525 0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4733 -2.1469 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 0.8476 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 0.1649 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 0.1297 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 0.3646 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3938 1.2507 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 1.5519 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 1.0841 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 0.0864 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 1.8159 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 1.1689 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -0.0270 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 0.9482 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -1.6504 -2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7113 -0.2591 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -2.7977 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2586 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 -2.1310 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 -1.4966 -0.8866 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 15 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 2 0 20 22 1 0 18 23 1 0 23 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 6 16 35 1 0 17 36 1 0 17 37 1 0 19 38 1 0 22 39 1 0 23 40 1 0 23 41 1 0 24 42 1 1 25 43 1 0 M END