HMDB0047818 RDKit 3D TG(14:1(9Z)/20:0/18:1(11Z)) 163162 0 0 0 0 0 0 0 0999 V2000 3.2971 -6.4917 -6.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -7.1070 -5.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -6.1979 -5.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -6.8295 -5.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -5.9182 -5.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -5.4170 -4.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -5.7039 -3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -6.3008 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 -5.3631 -2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -4.0055 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -3.0216 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 -3.3158 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4191 -3.4976 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8826 -2.3793 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 -1.7122 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 -1.9742 2.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7502 -0.8866 2.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 0.4286 2.2854 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2624 0.8260 1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 1.9753 1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 1.8602 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1721 0.7416 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1481 3.0473 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3087 2.8305 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 2.0530 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 2.0682 -3.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 1.0585 -2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 1.2465 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 0.3710 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.5592 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -0.1803 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 0.3027 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.7491 2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 0.8057 3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 -0.0476 4.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 0.4507 4.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -0.3433 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 -0.2786 7.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 -1.0732 8.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 1.5155 3.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 2.2308 2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 1.7856 1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 3.3549 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 3.7164 4.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 5.0035 4.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 4.9233 4.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 6.2907 4.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 6.4430 4.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 6.0963 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 6.3214 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 5.6067 3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 5.9041 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 5.4192 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 3.9061 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 3.3828 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 1.8865 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 1.2486 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -0.2655 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 -0.9670 -2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 -2.4725 -2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 -3.0583 -3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -7.2352 -6.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -5.7232 -7.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -5.9465 -5.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -8.0864 -6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 -7.3122 -4.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -5.1848 -5.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -6.0642 -6.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -7.6883 -6.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -7.3084 -4.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -5.6473 -6.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -4.7318 -4.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -4.7751 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 -6.4784 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -6.5054 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 -7.2664 -2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 -5.7993 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 -5.3293 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -4.1003 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -3.5947 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 -2.9808 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 -1.9776 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2757 -2.5999 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8565 -4.3075 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 -4.4607 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4811 -3.6588 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 -0.9044 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -1.1175 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 0.3715 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 0.0148 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 0.9575 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7682 3.8972 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1381 3.4333 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1285 3.7988 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 2.2245 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 0.9681 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 2.5689 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 1.7172 -3.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 3.0568 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 0.0242 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 1.3628 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 2.2852 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 0.8840 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 0.5753 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -0.6920 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 0.2150 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 1.6405 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -0.3699 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -1.2343 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 0.3105 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 1.1138 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 1.8756 4.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 0.6853 3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -1.1240 4.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.1094 5.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 0.4485 3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 1.5109 5.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -1.3829 5.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 0.1587 5.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -0.6975 7.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 0.7619 7.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -0.6663 7.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 -2.1331 7.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -0.9944 9.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 4.2702 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 3.2860 2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 2.9281 5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 3.9537 4.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 5.3753 5.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 5.7961 4.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 4.1852 5.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 4.7552 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 7.1038 4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 6.4575 5.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 5.8062 5.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 7.5143 4.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 6.7427 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 5.0174 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 7.4431 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 6.0140 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 4.5377 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 5.9696 4.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 6.9952 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 5.3671 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 5.7306 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 5.8520 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 3.5822 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 3.4752 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 3.7343 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 3.7750 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 1.5871 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 1.5324 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 1.5932 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 1.4383 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 -0.5298 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -0.5407 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -0.6714 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 -0.7567 -3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -2.8953 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -2.7453 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 -2.4427 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -4.1185 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -2.9766 -4.1882 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 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 1 0 30 31 1 0 31 32 1 0 32 33 2 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 18 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 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 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 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 17 87 1 0 17 88 1 0 18 89 1 6 19 90 1 0 19 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 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 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 39124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 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 60160 1 0 61161 1 0 61162 1 0 61163 1 0 M END