HMDB0053487 RDKit 3D TG(20:2n6/20:2n6/20:4(5Z,8Z,11Z,14Z)) 175174 0 0 0 0 0 0 0 0999 V2000 1.9870 -9.0204 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -10.2743 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -10.1640 2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -9.4550 3.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -7.9904 3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -7.6348 4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 -7.1837 4.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -6.9325 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -5.5547 3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -4.6527 2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -4.6670 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -4.5320 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -5.3587 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -6.5308 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -6.2611 -2.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 -6.0398 -2.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -5.9668 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -6.7985 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -6.3932 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -5.0670 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -4.4888 -2.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 -4.3882 -0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -3.1235 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -2.2665 -0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2324 -1.7085 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2058 -0.7488 0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 0.0402 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -0.0427 2.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 0.9997 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 1.9792 3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 2.9461 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 3.9860 4.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 5.0063 3.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 4.4057 3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 5.4538 3.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 4.7415 3.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 5.6671 2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 6.1062 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 5.8268 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 5.0667 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 5.9312 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 5.6216 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 4.3680 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 4.5604 -2.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 5.2667 -3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 4.5669 -3.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 3.1762 -3.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -2.6818 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 -1.9148 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 -0.9464 -2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 -2.1190 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9046 -0.8425 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5045 0.3172 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9576 1.6784 -1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 2.0420 -3.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 3.4987 -3.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 4.3389 -2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 4.0010 -3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 4.6905 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 4.2203 -3.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 3.4813 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 2.9609 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 3.3409 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 2.4041 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 0.9810 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 0.3362 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.5249 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -0.1556 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -0.0172 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -8.1854 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -8.7230 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -9.2424 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -10.9618 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 -10.8024 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -11.2337 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -9.7116 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -9.9623 3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -9.5216 4.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -7.4493 3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -7.6984 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -7.7899 5.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -6.9656 5.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -7.6546 3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -7.0412 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0944 -5.3316 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -3.6677 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -3.7263 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8108 -5.5332 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 -3.6892 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 -5.1832 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -6.5523 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 -7.4019 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 -6.2647 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -5.8490 -3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 -6.1918 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -4.8940 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -7.8626 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -6.5005 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -6.4629 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -7.1146 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -2.5566 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -3.2058 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -1.2848 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.2487 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -2.5932 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 0.3378 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 1.5277 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 2.6247 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1894 1.5370 4.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 2.4284 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 3.5059 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 4.4931 4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 3.4214 5.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 5.8411 4.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 5.4580 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 4.0917 4.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 3.6412 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 5.7748 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 6.3111 4.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 3.8553 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 4.3591 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 5.3455 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 6.6085 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 6.6942 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 6.1824 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 4.8202 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 4.1343 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 6.9050 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 6.3455 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 3.6035 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 3.8907 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 3.5554 -3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 5.0975 -3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 5.4121 -4.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 6.3119 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 4.4507 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 5.1715 -3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 2.9574 -3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 3.1498 -4.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 2.4450 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7241 -2.1977 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5888 -2.9903 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0058 -1.0260 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5756 -0.7306 -3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0149 0.1911 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 0.3286 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4700 2.4058 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0574 1.8022 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 1.7439 -3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3631 1.4152 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8772 3.8184 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6797 3.6321 -4.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0537 4.2229 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 5.3949 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 4.3533 -4.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2383 2.9365 -3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 4.4581 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 5.7834 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 4.5648 -4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 3.2413 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 1.8904 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 3.3707 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 4.3855 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 2.7780 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 0.4628 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 0.6024 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 0.8864 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -0.7198 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 1.5526 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -0.0369 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 0.2457 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -1.2265 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 0.7010 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -1.0097 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 0.4053 -0.2749 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 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 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 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 24 48 1 0 48 49 1 0 49 50 2 0 49 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 1 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 23101 1 0 23102 1 0 24103 1 6 25104 1 0 25105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 47140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 61160 1 0 62161 1 0 62162 1 0 63163 1 0 64164 1 0 65165 1 0 65166 1 0 66167 1 0 66168 1 0 67169 1 0 67170 1 0 68171 1 0 68172 1 0 69173 1 0 69174 1 0 69175 1 0 M END