HMDB0056298 RDKit 3D DG(18:3n6/0:0/20:3n6) 114113 0 0 0 0 0 0 0 0999 V2000 14.8214 4.3096 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5140 2.8397 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9121 2.0035 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6334 0.5436 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1596 0.2298 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3308 0.6566 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 -0.2036 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5161 -1.6093 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2997 -2.3070 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 -1.7685 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7767 -0.3612 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 0.0445 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 0.5202 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 0.7226 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -0.1421 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -1.5239 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -2.6888 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 -2.8294 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -1.8367 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -1.9840 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -1.3311 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -2.8333 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -3.0746 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -1.8935 -0.5624 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5706 -0.8060 -0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.5448 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -0.4668 0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 0.0795 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.4357 2.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7159 1.2141 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 1.5391 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 0.5224 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4318 0.0351 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3370 1.1549 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3782 1.5643 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0320 1.0479 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5679 -0.1357 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2776 -1.2386 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6185 -1.4354 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5334 -1.7308 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5790 -1.0503 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0242 0.1618 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4447 -0.1024 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0075 1.0543 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0860 2.2744 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6789 3.3848 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6298 4.8215 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0677 4.6899 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8155 4.5021 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9819 2.5326 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3988 2.7922 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0358 2.0934 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5346 2.3995 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2410 0.2078 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9959 -0.0725 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8805 0.8565 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0362 -0.7980 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3462 1.7303 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 0.2469 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7807 -2.0858 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3955 -2.0334 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 -3.4615 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 -2.4946 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -0.2858 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 0.3980 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8833 -0.0607 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6549 0.8248 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 1.7859 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 0.6314 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 0.3205 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 0.1248 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -1.5173 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 -1.6981 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -2.8088 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -3.6035 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -3.8957 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 -2.8607 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -0.8326 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -2.1392 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 -3.3798 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 -3.9283 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 -2.1095 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 0.0342 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -2.4275 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -1.2698 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 2.1099 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6989 1.0033 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 2.5247 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 1.8014 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 -0.4201 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 0.8721 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5535 -0.6641 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6058 -0.6031 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0620 1.7654 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8707 2.4860 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1447 0.9271 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0671 1.9358 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5733 -0.1241 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8494 -2.1018 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9680 -0.6874 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5471 -2.4179 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2915 -2.6257 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1967 -1.3925 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0417 1.0451 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3984 0.4125 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3866 -1.0231 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0609 -0.3301 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3570 1.2895 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0465 0.7722 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0982 2.5844 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7541 2.1098 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9262 4.2598 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9091 3.6521 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5728 3.0405 -0.7533 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 1 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 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 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 1 0 44 45 1 0 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 19 78 1 0 19 79 1 0 23 80 1 0 23 81 1 0 24 82 1 6 25 83 1 0 26 84 1 0 26 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 46114 1 0 M END