HMDB0092924 RDKit 3D DG(8:0/0:0/16:0) 84 83 0 0 0 0 0 0 0 0999 V2000 11.0863 3.1617 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6143 2.3230 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6226 1.1891 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5341 0.3949 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 -0.7763 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -0.5160 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 0.4061 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 0.6671 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -0.6302 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -0.4830 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -1.8982 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -2.0007 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 -1.0917 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -1.3201 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -0.4519 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -0.7852 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -1.4544 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -0.4170 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -0.6984 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 -2.1905 -0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8627 -2.8261 -1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -2.5810 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2440 -2.0230 -0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 -2.1600 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8357 -2.8621 1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7552 -1.5138 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6537 -0.8437 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0372 0.2372 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5138 1.3290 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8655 2.4417 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8131 3.0995 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9916 3.7242 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9726 3.1354 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3519 4.2414 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4284 2.7998 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6114 1.8738 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6213 2.9547 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 1.6826 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0668 0.5516 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5770 -0.0222 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3808 1.0669 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0193 -1.6052 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6535 -1.2335 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -0.2149 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6753 -1.5172 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 1.3811 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -0.0990 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 1.3551 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 1.1680 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -1.0371 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.3303 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 -0.1184 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 0.2014 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -2.2391 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 -2.6005 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -1.7201 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -3.0619 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -1.3763 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -0.0294 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -2.3906 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 -1.2203 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -0.6070 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 0.6225 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 -0.2622 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 -0.2097 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -2.6050 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 -2.6016 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -3.7049 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1662 -2.2610 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3753 -2.2626 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4931 -0.7445 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5276 -0.3700 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1530 -1.6172 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2688 -0.0624 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8781 0.6464 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2784 1.7251 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 0.8777 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5377 3.2131 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 2.0768 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2426 3.9050 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1301 2.3993 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1875 4.7420 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9019 3.1285 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7263 3.9254 0.2619 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 9 51 1 0 10 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 19 64 1 0 19 65 1 0 20 66 1 1 21 67 1 0 22 68 1 0 22 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 32 84 1 0 M END