HMDB0049470 RDKit 3D TG(18:1(11Z)/20:3n6/O-18:0) 172171 0 0 0 0 0 0 0 0999 V2000 -3.0092 -3.6721 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 -2.3879 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 -1.4259 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 -2.0374 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 -1.0851 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 -0.5895 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 0.6979 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 1.7762 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 2.5199 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 3.8105 2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1251 4.6926 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 5.7758 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 6.0591 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 5.4064 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 6.3234 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 7.3991 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 6.8682 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 6.2645 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 5.6442 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 4.4567 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 4.1808 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 3.6068 -2.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 2.4467 -2.6881 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9071 1.2881 -2.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.5664 -1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -0.3020 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -0.2068 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.6349 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 2.0951 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 2.9370 2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 2.7907 3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 3.6493 4.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 3.5595 5.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 2.3337 5.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.0800 4.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 0.0138 5.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -0.2507 7.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.7072 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -1.9770 6.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -2.4289 6.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -1.4161 5.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -1.9137 5.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 -2.1315 6.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 2.8510 -4.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 1.7874 -4.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 1.2039 -4.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 1.6746 -3.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 0.1090 -5.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.2341 -4.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 -1.9785 -4.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -2.3948 -5.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -1.2960 -6.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -1.7776 -7.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -2.6929 -7.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -2.4165 -6.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -2.0949 -5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 -1.9049 -4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 -2.6523 -3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -3.7381 -2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -3.4909 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -4.6140 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 -4.4437 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -5.6143 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -5.4873 2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 -4.1364 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 -4.4174 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -3.5884 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -2.5949 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -1.8400 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -1.0332 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 -0.5490 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 -2.9436 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 -2.3785 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 -0.3295 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4919 -1.7731 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1376 -1.3300 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2908 0.9750 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 1.3629 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7446 2.3460 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 1.9329 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 4.2446 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8959 5.1515 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 4.0953 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 6.4208 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 6.9460 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 5.2601 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 4.4156 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 6.8173 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 5.6993 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 7.9749 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 8.1060 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 6.3197 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 7.8156 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 7.1367 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 5.6059 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 6.4443 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 5.4034 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 2.2720 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 0.5606 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 1.6074 -3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -1.1674 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -0.9686 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 -1.2676 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 0.0995 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 0.3127 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.4764 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 2.4355 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 2.2274 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 4.0105 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 2.6506 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 3.1599 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 1.7807 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 3.5064 5.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 4.7208 4.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 3.9872 4.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 4.3636 5.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 2.1792 6.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 2.5706 6.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 0.6325 4.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 1.2055 4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 -0.9279 5.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 0.2494 5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 0.6317 7.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -1.0773 7.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -0.9204 8.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 0.1226 6.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 -1.8110 5.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -2.7716 6.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -2.6294 7.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 -3.4079 5.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -1.3052 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -0.4322 6.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -1.1942 5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -2.8811 5.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -3.0861 7.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -2.2345 7.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -1.2990 7.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 3.7715 -4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 3.0646 -4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 0.1524 -6.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 0.3505 -4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -1.2901 -3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -1.8940 -5.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.4423 -3.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -2.9305 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -3.0475 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 -3.1055 -6.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -0.6657 -5.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 -0.6261 -6.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -2.1417 -8.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -0.8218 -7.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -3.7063 -6.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -3.0036 -8.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 -1.5139 -6.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -3.2731 -6.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -2.6661 -4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 -1.0277 -4.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -1.0963 -4.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9540 -2.5025 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 -4.6433 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -4.0741 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 -2.4838 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 -3.5632 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -5.5476 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -4.6582 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -4.4883 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -3.4772 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -6.5583 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -5.7088 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -4.5113 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -5.5595 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 -6.2982 3.0247 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 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 23 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 23 98 1 1 24 99 1 0 24100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 64170 1 0 64171 1 0 64172 1 0 M END