HMDB0053427 RDKit 3D TG(20:2n6/20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)) 167166 0 0 0 0 0 0 0 0999 V2000 -0.6888 -2.5098 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -2.2406 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -1.3584 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -0.1794 -2.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 0.4915 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 1.8039 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 2.9625 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 2.9487 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 3.6166 -2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 4.6482 -2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 5.4531 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 6.8170 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 7.5289 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 7.1611 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 7.1216 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 6.8823 2.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 6.8735 3.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 5.8088 3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 5.2789 2.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 5.3629 4.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 4.4778 5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 3.0337 4.8444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9711 2.6364 5.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 1.3137 4.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 0.9228 4.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 1.8117 5.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 -0.4015 4.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -0.7956 3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.8825 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -1.9007 3.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -3.2755 3.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -3.8198 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -5.1756 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -5.7684 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -6.0400 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -6.9962 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 -6.7999 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -5.5743 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 -6.0624 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -5.8849 2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 -5.1945 3.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -5.9133 4.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -6.5014 4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 -7.5915 4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 -8.7825 4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 2.9707 3.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 2.2232 3.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 1.6452 3.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 2.0157 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.8196 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 0.8361 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 0.7050 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 1.5512 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 2.8396 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 2.8637 -2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 2.9976 -3.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 3.1524 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 4.4569 -4.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 4.5076 -5.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 3.3186 -6.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 3.4239 -6.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 2.1816 -7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 2.2635 -7.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 1.0120 -8.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 1.1210 -8.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 -0.0858 -9.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 0.1522 -9.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -3.4680 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1296 -1.6677 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -2.5878 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -3.2437 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -1.9600 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -1.7201 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 0.3757 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 -0.1503 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 0.4405 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 1.8512 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 3.9224 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 3.4828 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 1.9295 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 3.1653 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 5.0791 -3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 5.4820 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0428 5.0096 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 7.2954 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 8.5475 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 7.9359 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 6.1774 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 8.0962 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 6.3362 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 7.7010 3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 5.9505 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 7.8430 3.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 6.9298 5.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 4.7345 5.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 4.4269 6.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 2.4453 5.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 3.3742 4.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 2.6713 6.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -0.4140 4.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 -1.2106 5.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 0.0045 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -1.6982 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -1.2355 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 0.1233 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -1.9463 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -1.5789 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -3.9562 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -3.3247 3.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -3.7946 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -3.1703 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -5.8603 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -5.1447 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -6.7403 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -5.1164 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -6.4795 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 -5.1245 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 -7.9701 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -7.5999 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -4.8835 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 -5.0238 2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 -6.5868 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -6.2665 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -4.4187 3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -4.4759 3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -5.1338 5.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 -6.7111 4.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 -5.6866 4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 -6.8966 5.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6265 -7.2832 3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1805 -8.0345 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -8.5133 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 -9.0146 5.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -9.6359 3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 2.9354 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 1.9458 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 0.8821 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -0.1082 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 1.7604 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -0.0201 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 -0.2312 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 1.3204 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 3.6051 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 3.1845 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5142 2.7532 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 3.0008 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 2.3029 -4.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 3.2944 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 5.3896 -4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 5.4720 -6.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 2.3589 -6.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 3.3812 -7.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 4.2870 -7.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 3.6752 -6.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 1.3052 -6.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 2.0696 -8.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 3.1574 -8.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 2.3839 -7.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 0.1180 -8.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 0.9078 -9.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 1.2189 -8.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 2.0197 -9.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -0.1988 -10.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -1.0121 -9.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3954 1.1015 -9.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -0.6784 -9.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 0.2139 -11.0375 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 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 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 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 22 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 1 0 58 59 2 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 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 21 95 1 0 21 96 1 0 22 97 1 1 23 98 1 0 23 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 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 37119 1 0 38120 1 0 38121 1 0 39122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 45134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 56146 1 0 57147 1 0 57148 1 0 58149 1 0 59150 1 0 60151 1 0 60152 1 0 61153 1 0 61154 1 0 62155 1 0 62156 1 0 63157 1 0 63158 1 0 64159 1 0 64160 1 0 65161 1 0 65162 1 0 66163 1 0 66164 1 0 67165 1 0 67166 1 0 67167 1 0 M END