HMDB0029318 RDKit 3D Caffeoylmalic acid 33 33 0 0 0 0 0 0 0 0999 V2000 2.4013 0.6302 2.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.3754 2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 -0.2942 3.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 0.7876 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 -0.1264 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -0.1125 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -1.2658 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -2.3184 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -1.3177 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.2523 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -0.1998 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -1.2692 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -1.1343 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 0.0318 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4424 0.1186 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 1.1174 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 2.2983 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 0.9749 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.2478 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.3082 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 0.5417 -2.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -0.3266 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 0.7844 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 1.8442 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -1.1524 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -2.2301 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 0.6391 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 -2.2063 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 -2.0000 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9603 0.9439 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 2.5165 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 1.8201 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 0.2257 -3.4647 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 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 5 19 1 0 19 20 2 0 19 21 1 0 18 11 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 9 26 1 0 10 27 1 0 12 28 1 0 13 29 1 0 15 30 1 0 17 31 1 0 18 32 1 0 21 33 1 0 M END