HMDB0097204 RDKit 3D TG(13:0/14:0/i-13:0) 131130 0 0 0 0 0 0 0 0999 V2000 4.6045 -3.5106 6.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -3.2733 5.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -3.7742 5.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -5.1858 5.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -6.2673 4.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -6.4308 3.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -5.5203 2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -5.6041 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -4.7295 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -5.1082 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -6.5181 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -6.9497 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -6.8761 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -5.5510 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -5.2613 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -4.5302 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -3.2073 -1.7484 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2854 -2.2972 -1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -0.9272 -1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -0.1498 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -0.8934 -1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 1.2408 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 2.3366 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 2.6078 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 1.5833 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 2.0719 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 2.2829 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 0.9878 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 1.0780 3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 1.9540 3.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 1.4259 3.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 0.0105 3.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -0.4861 2.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -3.0402 -2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -1.9333 -2.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 -1.7800 -3.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -2.6642 -4.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 -0.7860 -3.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 0.5527 -4.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 1.3774 -4.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 2.7192 -4.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 3.6042 -5.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6226 3.9467 -4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 4.6833 -2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 5.9795 -3.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 6.7757 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 6.2318 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 7.3453 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 5.0927 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 -2.9497 6.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 -4.6078 6.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -3.1966 7.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -2.1426 5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 -3.6124 4.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -3.0994 6.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -3.4620 4.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -5.2535 5.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -5.4804 6.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -6.2765 3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -7.2740 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -6.1719 4.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -7.5031 3.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -4.5425 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -5.9916 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5678 -5.1640 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 -6.6319 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 -4.8016 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -3.6832 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -4.8627 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 -4.4320 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -7.1777 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.6309 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -7.9959 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -6.3578 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -7.5042 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -7.3936 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -3.2694 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -2.4863 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -2.6787 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 1.4387 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.4818 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 3.3289 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.3091 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 2.7262 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 3.6489 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 0.6208 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 1.4215 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 1.3470 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 3.0511 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 2.6076 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 3.0752 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 0.2865 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 0.5426 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 0.0835 4.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 1.5353 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 3.0281 3.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 1.8417 4.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 1.4113 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 2.0394 3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -0.6812 3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -0.0087 4.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -0.6625 3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 -1.4547 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 0.2279 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -2.9414 -3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -3.9679 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -1.2440 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.6107 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 1.0565 -3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 0.4441 -5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 0.7673 -4.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 1.3782 -3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 2.5733 -5.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 3.2038 -4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2295 3.1448 -6.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 4.5369 -5.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2302 3.1032 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 4.6422 -4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9463 4.8650 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 4.0351 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 5.8544 -3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2052 6.6488 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 7.7760 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 7.1610 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 6.0029 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 7.6301 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 8.1659 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 6.8393 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 5.3689 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 4.1735 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 5.0609 -0.2171 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 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 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 17 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 17 77 1 1 18 78 1 0 18 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END