HMDB0042626 RDKit 3D TG(14:0/20:3n6/20:4(8Z,11Z,14Z,17Z)) 159158 0 0 0 0 0 0 0 0999 V2000 5.9785 -3.2506 -2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9705 -4.4150 -3.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -5.4789 -3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -6.0089 -3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -5.7451 -5.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -4.8019 -6.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -3.7036 -6.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -3.2468 -5.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -1.9058 -5.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 -0.8973 -5.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.0184 -6.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -0.6345 -6.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -1.3921 -6.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -2.7917 -6.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -3.6178 -5.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -3.2924 -4.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -4.0392 -3.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -3.6561 -2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -4.3665 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -3.9050 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -4.2873 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -3.1290 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -2.5529 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -3.3584 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1597 -4.2292 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -3.5240 3.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -4.1751 4.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -5.4248 4.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -3.4983 5.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -2.8540 4.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -1.7952 3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 -1.0619 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 0.0025 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 1.0046 2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 2.1034 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 2.8552 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 3.4866 2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 4.4350 3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 5.1227 4.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 5.9329 3.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 6.9693 2.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -2.3689 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -2.2822 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -3.0937 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -1.2033 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.1688 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -0.9678 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 0.3625 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 0.2804 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 1.3647 -2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 2.6797 -2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 3.8313 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 4.0373 -2.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 4.8154 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 4.4694 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 3.2498 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.3823 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 2.4629 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 3.5101 2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 4.3614 3.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 5.1378 3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 5.9468 4.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 6.7770 5.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -3.5625 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -2.9858 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -2.3519 -3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -3.9301 -4.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 -4.7277 -3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 -5.8833 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 -6.8244 -3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -5.6485 -4.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -6.8075 -5.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -5.0028 -6.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -3.0373 -7.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -3.3026 -6.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -3.9142 -5.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -1.6901 -4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 0.1085 -5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -0.1675 -7.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -1.9361 -7.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0101 0.4127 -6.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -0.9193 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -2.9371 -7.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -3.1336 -7.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -3.5245 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -4.6863 -5.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 -2.2316 -4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 -3.6012 -5.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 -5.1160 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -3.7331 -3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -2.5511 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -3.8507 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -5.4731 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 -4.1475 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -1.7885 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -1.8251 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -3.9856 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 -4.6456 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -5.0980 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -4.2547 6.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -2.7328 5.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -3.6102 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -2.4247 5.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -1.0858 4.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -2.2937 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -0.5479 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2286 -1.7876 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 0.4164 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -0.4455 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 1.4439 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 0.4614 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 1.6146 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 2.7224 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 2.1938 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 3.7007 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 2.6859 3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 4.0550 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 5.1755 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 3.9301 3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 5.8294 4.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 4.3648 5.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 5.3218 3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0951 6.4241 4.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 6.5331 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 7.3137 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 7.8380 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -1.4010 3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 -0.2138 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -0.3228 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -2.0802 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -1.7638 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 -0.8561 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 0.3592 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 1.2078 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -0.6656 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 0.0183 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.3821 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 0.9817 -3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 2.7010 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 4.7272 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 3.1186 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 4.6789 -3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 5.8297 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 5.2736 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 3.4591 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.6082 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 1.4644 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.6238 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 4.0863 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 2.8887 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 3.7603 4.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 5.0824 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 4.5504 3.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 5.9193 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 5.2648 5.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 6.6001 4.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 7.7926 5.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8793 4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 6.2410 5.7685 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 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 1 0 39 40 1 0 40 41 1 0 24 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 23 95 1 0 23 96 1 0 24 97 1 6 25 98 1 0 25 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 55144 1 0 56145 1 0 56146 1 0 57147 1 0 58148 1 0 59149 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 63159 1 0 M END