HMDB0056358 RDKit 3D DG(22:4n6/0:0/22:6n3) 124123 0 0 0 0 0 0 0 0999 V2000 16.9119 0.7851 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0916 0.6781 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0452 -0.1317 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1789 0.2578 2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0994 1.5742 3.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9629 2.4432 2.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8398 2.2562 2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5904 0.9926 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4787 0.1914 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 -0.2475 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 0.0550 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5677 -1.2880 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6900 -1.7237 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4967 -1.1478 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9742 0.1565 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 0.4754 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -0.3669 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -1.7966 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 -2.6522 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -2.2878 -2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -2.7769 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -2.3224 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -2.8105 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -1.3980 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -0.8850 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 0.0000 1.0123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0088 -0.7212 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 1.2118 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 2.1366 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 1.8796 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 0.7904 -1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 2.9913 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 2.6896 -2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 1.5709 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4182 1.7737 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 0.5391 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3627 0.6431 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6654 0.6255 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2122 0.5059 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0512 -0.5979 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4666 -1.6238 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2013 -1.9839 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2142 -2.0394 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4496 -1.7521 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1879 -1.2684 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7711 0.0549 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0938 0.3042 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0333 -0.7134 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0852 -1.2336 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2747 -0.5726 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2896 0.6472 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8475 1.9032 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8656 1.0045 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6261 1.5148 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1674 -0.1959 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0489 0.0447 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3705 1.6175 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9679 -1.1844 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4403 -0.5029 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0046 2.1570 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4461 1.5210 4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0198 3.4542 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0437 3.0443 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4076 0.5037 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1137 1.5115 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4667 -0.0475 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6975 -0.8317 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5794 0.5517 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3374 0.6429 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 -1.9142 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9378 -2.7852 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6712 -1.1082 -3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6949 -1.9578 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5613 1.0805 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 1.5946 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 0.0421 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -0.0892 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7147 -2.1982 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -3.7241 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -2.8225 -3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -1.2331 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -3.9046 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -2.5068 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -1.7346 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -0.2445 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 0.3150 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -1.0113 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 0.9319 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 1.7282 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 3.8700 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 3.3022 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 3.6364 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 2.4410 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 1.5251 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 0.6000 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 2.6897 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 1.8077 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -0.3055 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 0.2232 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1014 0.7400 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3412 0.7410 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3842 0.6977 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8430 1.4677 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4067 -0.5464 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0743 -2.3762 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2336 -1.5160 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 -3.1155 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8317 -2.3977 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0647 -1.8656 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0352 -2.0336 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7254 -1.2740 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1293 0.8499 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3700 1.3369 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6340 -0.2261 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5501 -1.5409 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4723 -2.2264 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5536 -1.7472 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9025 -1.3446 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0512 -0.4511 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2970 0.8261 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6198 0.4572 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9573 2.3184 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6897 2.6619 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6314 1.7197 0.2949 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 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 2 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 25 84 1 0 25 85 1 0 26 86 1 1 27 87 1 0 28 88 1 0 28 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 47113 1 0 48114 1 0 48115 1 0 49116 1 0 49117 1 0 50118 1 0 50119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 52124 1 0 M END