HMDB0071276 RDKit 3D TG(8:0/12:0/i-14:0) 113112 0 0 0 0 0 0 0 0999 V2000 -0.1932 0.4802 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 0.5046 -2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8873 1.8495 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 1.8745 -2.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 3.1503 -2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 4.2983 -3.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 5.6115 -3.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 6.0082 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 6.1752 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 6.5694 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 6.7792 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 5.5800 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 4.5180 0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 5.5195 2.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 4.2840 2.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7457 3.7909 3.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 3.5688 4.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 2.6334 3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 2.0113 2.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 2.4344 4.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 1.3364 4.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 0.0143 4.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -1.1092 3.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -0.8915 2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -2.0423 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -1.7399 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 4.4678 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 3.2751 1.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 2.1711 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 2.2266 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 0.8881 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 0.8597 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0377 -0.3759 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -1.5714 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 -2.8570 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -4.0552 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -4.0058 -1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 -3.8866 -3.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 -4.9770 -3.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 -4.9086 -4.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -4.9143 -6.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 -3.7844 -6.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 -6.1939 -6.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.2001 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 1.4680 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -0.3049 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 0.3631 -3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -0.3149 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 1.9297 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 2.6825 -2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 1.6735 -4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 1.0326 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 3.3407 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 3.0315 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 4.1150 -4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 4.3608 -2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 6.4084 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 5.5880 -3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 7.0045 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 5.3175 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 5.2230 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 7.0246 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 5.8177 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 7.5422 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 7.6730 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 7.0150 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 3.4981 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 4.5943 4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 2.9259 3.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 2.2163 5.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 3.3969 4.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 1.5721 3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 1.2337 4.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -0.1991 5.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 0.0196 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -1.3185 4.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -2.0206 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -0.9318 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 0.0469 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 -2.9986 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 -2.1060 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -1.0486 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 -1.2837 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -2.6712 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 5.0080 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 5.1518 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 0.0240 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.8969 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 1.7336 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 0.8883 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -0.5177 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 -0.2833 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -1.6565 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.4183 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 -2.7301 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 -3.0019 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 -4.0310 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -5.0145 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 -4.8527 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -3.0893 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -2.8704 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -3.9797 -3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 -5.0417 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -5.9788 -3.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 -3.9542 -4.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0775 -5.7032 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -4.8025 -6.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -2.8946 -5.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -4.0881 -6.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 -3.4066 -7.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 -7.0166 -5.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -6.0199 -6.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -6.5370 -7.3696 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 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 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 41 42 1 0 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 15 67 1 6 16 68 1 0 16 69 1 0 20 70 1 0 20 71 1 0 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 42108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 M END