HMDB0056220 RDKit 3D DG(20:1n9/0:0/18:2n6) 123122 0 0 0 0 0 0 0 0999 V2000 -17.0922 3.1148 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9009 3.2253 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7117 1.9606 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4883 2.1924 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1572 1.0353 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8766 -0.2268 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5634 -1.2959 -2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4386 -1.9555 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3197 -1.7007 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0868 -1.2898 -1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4632 -0.1419 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9171 0.8837 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9907 1.3173 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4835 0.3315 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6568 -0.7922 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 -0.3247 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6396 -1.5382 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3665 -1.1687 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -0.3494 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 0.8880 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -0.9970 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -0.4218 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 0.5497 0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2047 1.6125 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.2018 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -1.2763 0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.2122 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -2.1638 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 -3.2707 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -2.9285 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -2.8360 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 -2.5388 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 -3.6305 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 -3.6293 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4959 -2.5880 2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5558 -1.1830 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3457 -1.0063 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 0.4052 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5619 1.0480 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8787 0.4618 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6710 1.1099 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9672 2.5483 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7656 2.9116 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1240 2.2777 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7945 2.7673 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1625 2.1408 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8949 2.5993 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9231 3.7869 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9764 3.5156 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2125 2.0540 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9706 3.4535 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0246 4.0480 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6376 1.1078 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6248 1.8243 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7690 3.0526 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6243 2.5346 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9983 0.8807 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2892 1.3372 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8670 -0.4936 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1905 -0.0774 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3455 -1.5658 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3101 -2.7325 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5359 -1.1199 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0568 -2.7405 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7080 -2.0457 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5666 -0.0027 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9693 0.7501 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0561 1.8250 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5569 2.0960 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1401 1.9492 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3218 -0.1072 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8723 0.8728 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2675 -1.3242 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1880 -1.5847 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 0.2116 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6162 0.3818 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -2.1985 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 -2.1752 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -0.6416 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -2.0861 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -1.2697 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 0.0798 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 0.8784 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 2.3254 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.5318 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 0.4449 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -3.4048 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -4.2383 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 -1.9203 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 -3.6095 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -3.7266 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -1.9095 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 -1.5324 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -2.4925 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 -3.8229 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3635 -4.5837 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0744 -4.6221 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6229 -3.7975 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5889 -2.8870 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0935 -2.5842 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 -0.6464 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 -0.5922 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 -1.4966 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2525 -1.5848 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 0.9673 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4895 2.1129 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5189 0.6470 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9236 -0.6338 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6463 0.5707 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1533 0.9845 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4852 2.9060 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0166 3.1533 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2530 2.7697 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9531 4.0250 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7222 2.5697 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0435 1.1607 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8426 3.8750 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1646 2.3891 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0221 1.0339 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7133 2.4041 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9046 2.9327 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9535 1.7441 -3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3063 3.4135 -3.2090 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 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 2 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 22 81 1 0 22 82 1 0 23 83 1 1 24 84 1 0 25 85 1 0 25 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 47121 1 0 47122 1 0 47123 1 0 M END