HMDB0029225 RDKit 3D Coutaric acid 52 53 0 0 0 0 0 0 0 0999 V2000 4.0431 -2.1976 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -1.8605 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.3661 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -0.1822 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.0317 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 -0.0910 0.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 1.1795 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.3594 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 3.5956 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 4.8207 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 5.9216 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 4.7968 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 3.6414 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 2.4847 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 1.2385 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 0.0823 0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9847 -0.6801 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -0.2517 2.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -2.0432 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -1.7666 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -0.5686 -0.5074 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5487 -0.9945 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -1.6608 -2.6798 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 0.3010 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 -0.4610 -2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -3.0925 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -1.3763 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -2.4897 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -2.0747 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -2.4749 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.1818 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 0.8625 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 -0.5820 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -2.0985 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -0.8869 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -0.6905 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.9140 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 2.3467 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 4.3355 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 4.6270 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 2.5772 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -2.7238 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -2.4453 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 -1.5358 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -2.6498 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.1160 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -1.7031 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -2.6873 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -1.6424 -3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.4756 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 1.2059 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1734 -0.6945 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 22 23 1 0 21 24 1 0 24 25 1 0 15 7 1 0 21 16 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 5 36 1 0 6 37 1 0 8 38 1 0 12 39 1 0 13 40 1 0 14 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 20 45 1 0 22 46 1 0 22 47 1 0 23 48 1 0 23 49 1 0 24 50 1 0 24 51 1 0 25 52 1 0 M END