HMDB0030962 RDKit 3D Calendic acid 50 49 0 0 0 0 0 0 0 0999 V2000 8.7281 -1.2765 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7298 -0.3596 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 -0.0907 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.8033 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 1.0205 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 -0.2412 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -0.5055 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 0.4594 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 0.1631 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 1.1128 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 0.7844 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 1.7317 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 1.0424 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -0.2584 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 -0.0720 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 -1.4113 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -1.3668 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1496 -0.5577 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 -0.0676 0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2441 -0.3451 -1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4271 -2.3377 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -1.0218 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7045 -1.1928 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2371 0.6019 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 -0.8225 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -1.0764 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 0.3522 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 1.7464 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 0.3006 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 1.7677 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 1.4388 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -0.9906 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.4794 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 1.4357 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.7967 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 2.0775 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -0.1910 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 2.6460 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 2.0465 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 1.7062 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.7617 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 -0.6670 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 -0.9984 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 0.6830 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 0.2438 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1500 -2.1281 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -1.9275 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6032 -0.9289 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -2.4000 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6043 0.5853 -1.1982 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 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 7 33 1 0 8 34 1 0 9 35 1 0 10 36 1 0 11 37 1 0 12 38 1 0 12 39 1 0 13 40 1 0 13 41 1 0 14 42 1 0 14 43 1 0 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 17 48 1 0 17 49 1 0 20 50 1 0 M END