HMDB0007097 RDKit 3D DG(16:0/15:0/0:0) 105104 0 0 0 0 0 0 0 0999 V2000 9.4995 -1.1105 -3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2464 0.0951 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4515 0.9322 -2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5914 2.2055 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5857 2.3461 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2936 1.9424 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.2491 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 2.0241 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8675 0.6938 2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 -0.0235 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 0.7136 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 1.0173 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -0.2075 2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 0.1662 3.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 0.8848 2.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 0.0786 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 0.4621 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -1.0516 2.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 -1.8207 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -0.9711 0.6668 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9947 -0.5577 1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 0.1538 2.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -1.6854 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -1.2161 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -0.0514 -1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -1.9547 -2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 -3.2885 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 -3.2599 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -2.5206 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -3.1243 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5916 -2.3454 -2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4381 -2.2957 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7213 -1.5183 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4715 -0.1062 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6888 0.7196 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2820 0.8835 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6338 1.5281 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5715 2.9235 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9457 3.5548 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7261 -1.8727 -3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5034 -0.6903 -4.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4933 -1.5275 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0523 -0.4241 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3173 0.5705 -3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3301 0.2326 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6015 1.1545 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5483 2.6936 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7740 2.8982 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7513 3.4110 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4223 1.7727 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 2.5086 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 0.8800 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8483 3.3366 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4105 1.6337 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6723 2.5164 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5948 2.7638 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 0.7431 3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -0.0417 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 -0.3864 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7555 -1.0003 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 0.0298 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 1.6280 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 1.7218 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 1.5594 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -0.9569 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -0.7374 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -0.7088 4.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 0.8525 4.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 1.0966 3.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 1.8622 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -2.7423 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -2.0665 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 -0.0390 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 0.0878 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -1.4847 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 1.0304 2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -2.0797 -3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -1.3440 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -3.9168 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -3.8490 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -2.7651 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 -4.2942 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 -1.4786 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 -2.4818 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6029 -4.1859 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7273 -3.1875 -3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1391 -2.8599 -3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3526 -1.3392 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9180 -1.9181 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7468 -3.3491 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2590 -1.5226 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3099 -2.0341 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9421 -0.0469 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4649 0.3735 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6873 0.2405 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5226 1.7141 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5984 1.5972 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2860 -0.0368 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4368 0.9113 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8743 1.7159 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8525 3.5273 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2494 2.7768 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6900 2.7744 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1987 3.9397 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0200 4.3489 0.7781 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 21 22 1 0 20 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 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 19 71 1 0 19 72 1 0 20 73 1 6 21 74 1 0 21 75 1 0 22 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 27 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END