HMDB0000801 RDKit 3D Phytanic acid 62 61 0 0 0 0 0 0 0 0999 V2000 -7.3370 -1.2705 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -0.9456 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 -2.2280 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -0.2763 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 0.0928 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 0.7656 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 1.1075 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -0.1241 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 1.9430 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 1.3053 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 2.3041 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 1.8042 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 1.5558 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 0.5567 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.8586 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -0.2371 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -0.9156 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -0.0170 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -1.9605 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1359 -2.5918 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 -3.4323 -1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 -2.2206 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 -2.2843 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4021 -1.2833 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1508 -0.5008 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1588 -0.2889 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3249 -2.6004 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -2.1307 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 -3.0248 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 0.6536 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -0.9479 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 -0.8580 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 0.7337 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 1.7083 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 0.0487 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 1.7163 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 0.1499 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -0.9672 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 -0.3994 2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 2.1014 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 2.9524 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 0.4090 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 1.0067 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 2.5785 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 3.1905 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 2.5892 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 2.4127 -2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 0.6308 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 1.5742 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -0.3526 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 0.4675 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 1.7952 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 1.1752 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 0.0649 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -1.0467 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -1.5463 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6191 -0.0592 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 -0.2951 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 1.0347 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -1.6711 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -2.8038 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2304 -2.7271 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 3 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 6 34 1 0 6 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 12 46 1 0 13 47 1 0 13 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 18 59 1 0 19 60 1 0 19 61 1 0 22 62 1 0 M END