HMDB0053680 RDKit 3D TG(20:3n6/16:0/22:4(7Z,10Z,13Z,16Z)) 171170 0 0 0 0 0 0 0 0999 V2000 1.6550 1.1868 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 2.0758 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.5604 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 0.1943 2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.1916 3.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -1.1874 4.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -1.9817 4.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -1.6755 5.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.8701 7.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -2.7703 7.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -3.6139 6.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -5.0430 7.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -5.8125 6.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -5.2818 4.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 -5.9044 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -6.5224 2.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 -6.6816 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -5.9143 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -6.1682 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -7.5435 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -7.6291 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -6.6494 -3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -7.0963 -4.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -5.3222 -2.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -4.3132 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -4.1845 -4.2292 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7562 -2.9292 -5.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -1.8293 -4.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.5387 -4.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -0.2443 -5.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 0.5614 -3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 1.7321 -4.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 2.8757 -3.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.5625 -2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 4.6536 -2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2264 5.5451 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 4.9211 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 5.1568 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 6.0467 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 6.9016 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 6.7466 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 5.6962 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 6.3452 3.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 6.1449 4.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 5.2176 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 4.1176 4.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 3.4342 4.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 2.3298 5.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 1.2147 5.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -4.0602 -3.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -4.9930 -2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -5.9197 -3.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -5.0626 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -3.8751 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.6579 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -1.6110 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 -0.3251 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 0.6895 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 0.2659 -3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 1.4569 -4.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 1.0143 -5.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 2.1651 -6.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 2.6864 -6.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 3.8507 -7.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 4.3660 -7.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 5.5428 -7.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 6.0304 -7.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 1.8158 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 0.4596 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 0.6034 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 3.0726 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 2.2772 3.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.5751 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 2.3116 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -0.4868 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -0.1949 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 0.6134 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 0.9105 3.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -1.4955 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -2.9830 5.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -0.5009 5.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -2.0379 5.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -1.2308 7.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -2.8776 8.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -3.4940 7.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -3.2584 5.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -5.4659 8.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -6.8742 6.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 -5.4743 4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -4.1842 4.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -5.8299 3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -6.9281 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 -6.5747 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -7.7841 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -4.8088 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -6.1312 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -5.4986 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 -5.9106 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -7.8990 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -8.2547 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -8.6647 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -7.4282 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -4.4493 -4.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -3.3218 -3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -5.0493 -4.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -2.7918 -5.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -2.9914 -5.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.1641 -3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 0.8532 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 1.4429 -5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 2.0963 -5.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 3.6918 -4.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 2.5292 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 2.8226 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 3.9735 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 4.1716 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 5.3212 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 6.5183 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 5.8575 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 4.1461 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 4.5393 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 5.6032 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 6.8318 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 7.7487 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 7.4227 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 5.0334 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 5.0236 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 7.0713 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 6.7075 4.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 4.7356 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1018 5.7979 3.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 3.4730 3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 4.6198 5.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 2.9760 4.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 4.1923 5.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 1.9263 6.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 2.7697 6.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 0.8677 4.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 1.4529 5.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 0.3167 6.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -5.9207 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -5.3804 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -4.0524 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -3.5087 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.4625 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 -2.9403 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 -2.1204 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -1.5335 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 0.1993 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0783 -0.4841 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 1.6311 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 1.1176 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -0.5719 -3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 0.0070 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 1.8285 -3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 2.3023 -3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 0.1884 -5.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 0.7433 -5.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 2.9848 -6.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 1.8028 -7.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 3.0902 -5.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 1.8637 -6.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 3.4985 -8.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 4.5913 -6.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 3.5304 -7.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 4.6492 -6.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 6.3505 -7.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 5.1627 -9.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 5.1711 -7.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 6.6711 -6.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 6.6605 -8.6112 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 2 0 16 17 1 0 17 18 1 0 18 19 1 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 27 28 1 0 28 29 1 0 29 30 2 0 29 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 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 1 0 47 48 1 0 48 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 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 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 25103 1 0 25104 1 0 26105 1 6 27106 1 0 27107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 49140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 62159 1 0 62160 1 0 63161 1 0 63162 1 0 64163 1 0 64164 1 0 65165 1 0 65166 1 0 66167 1 0 66168 1 0 67169 1 0 67170 1 0 67171 1 0 M END