HMDB0300123 RDKit 3D DG(22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)/i-20:0/0:0) 127126 0 0 0 0 0 0 0 0999 V2000 -18.5579 1.1702 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7890 1.0457 -3.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0423 -0.3032 -3.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1637 -1.2137 -3.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7321 -1.2032 -3.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9840 -0.0417 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2906 0.0013 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1458 -1.0789 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6620 -0.5736 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9178 -0.4890 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4960 -0.8806 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7497 0.3547 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9981 0.4655 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7921 -0.6050 3.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4884 -1.1841 3.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3468 -0.9395 3.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1409 0.0240 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 0.2216 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 -0.5053 2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 -1.7706 1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 0.3019 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 0.4975 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 1.3512 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 1.7696 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 1.6524 1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 2.4026 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 1.9806 0.3484 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1818 2.0075 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 0.8779 -1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 0.8427 0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 0.9333 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 2.0439 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -0.2943 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -0.8335 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 0.2207 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 -0.2910 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 0.7401 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4347 1.1898 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2536 0.0642 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 -0.5891 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0385 0.4188 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9512 1.0357 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8136 0.0053 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6351 -0.7012 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5039 0.2602 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4809 1.0049 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4549 0.0979 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2763 -0.7161 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2258 -1.5863 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1583 -0.7858 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0262 -2.4867 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3333 0.3101 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2131 2.1217 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6466 1.1855 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7912 1.4114 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3217 1.8080 -3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1454 -0.5209 -3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5855 -2.2095 -4.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3776 -1.5015 -4.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3300 -2.1263 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9545 0.8356 -4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7437 0.9284 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7491 -2.0034 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1123 -1.3970 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7235 -0.2607 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3457 -0.1073 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3515 -1.6751 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0819 -1.2851 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8582 1.2135 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5557 1.4760 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5569 -1.4447 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1088 -0.1567 4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4698 -1.9742 4.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4600 -1.5229 3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8874 0.6196 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7976 0.9693 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -0.6045 3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -2.4579 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.2058 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 1.2966 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -0.4636 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 0.9796 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 3.4509 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 2.7233 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 2.8425 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 2.8891 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 2.1237 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 0.0498 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.0812 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -0.0235 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -1.2405 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -1.6694 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 0.4059 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 1.0994 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -0.5477 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 -1.2412 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 0.4145 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 1.6329 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0732 2.0691 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 1.5848 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5399 -0.7095 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8676 0.3914 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 -1.4120 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 -1.1180 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6103 0.0166 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4533 1.2743 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3022 1.5717 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5428 1.8463 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2065 -0.7342 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4644 0.4908 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9479 -1.2158 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2942 -1.4802 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1133 -0.2763 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8868 0.9885 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9578 1.6012 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0870 1.6512 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1719 0.7667 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9778 -0.5830 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8389 -0.0434 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6490 -1.3983 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6359 -2.2556 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8437 -0.7591 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1964 -1.1880 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1253 0.2802 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0181 -2.0389 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2010 -3.4783 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4422 -2.6497 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 31 32 2 0 31 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 16 74 1 0 17 75 1 0 18 76 1 0 19 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 26 83 1 0 26 84 1 0 27 85 1 1 28 86 1 0 28 87 1 0 29 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 50122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 51127 1 0 M END