HMDB0099346 RDKit 3D TG(14:0/12:0/i-16:0) 137136 0 0 0 0 0 0 0 0999 V2000 -1.5041 7.8379 5.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 6.9484 5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 7.3203 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 6.4530 3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 6.9698 2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 6.1679 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 6.6179 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 6.8158 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 7.7604 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 7.9531 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 7.0170 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 5.6788 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 4.5907 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 3.2932 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 3.3734 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.1111 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 0.8669 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 0.6037 -0.7787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0303 0.8003 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 0.5725 -2.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 0.6906 -4.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 1.0137 -4.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 0.4428 -5.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -1.0024 -5.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -1.9529 -4.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -3.4017 -4.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -4.2275 -3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 -5.7000 -3.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -6.1240 -4.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -5.7978 -3.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -6.2600 -4.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 -5.9785 -4.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -6.4640 -5.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -6.2805 -4.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -6.9246 -3.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -6.5234 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -6.6209 -3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -0.6765 -0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -0.8390 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 0.1943 0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -2.1540 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -1.9892 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -1.4103 3.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -2.0884 3.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -2.2938 3.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -2.9392 4.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -2.1567 5.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.7982 5.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -0.8581 4.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -1.6295 5.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -1.6546 4.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 7.2917 5.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 8.7300 4.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 8.1384 6.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 7.0159 6.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 5.8995 5.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 7.1995 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 8.3872 3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 5.3892 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 6.6116 4.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 8.0397 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 6.7715 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 6.0987 2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 5.0539 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 5.8781 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 7.5537 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 5.7849 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 7.1414 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 8.8139 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 7.6810 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 8.8964 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 8.4984 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 6.9613 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 7.5638 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 5.3042 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 5.7256 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 4.3833 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 4.7408 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 0.9231 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 0.0329 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 1.3376 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 0.1792 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 1.8504 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 0.6474 -4.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 1.0825 -6.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 -1.1353 -6.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -1.1744 -6.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -1.8199 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -1.7097 -3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 -3.6823 -5.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -3.5803 -5.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -3.9319 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -3.9902 -3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 -6.1839 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 -6.1145 -4.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 -5.6744 -5.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -7.2256 -4.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -6.3623 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -4.7299 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -5.6691 -5.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -7.3440 -4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -4.9100 -3.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -6.5211 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -6.0125 -6.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -7.5719 -5.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 -5.1552 -4.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -6.5664 -5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -8.0525 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -5.5456 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -6.4968 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -7.3591 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -7.3200 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 -5.5841 -3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 -6.6619 -4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -3.0040 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 -2.3481 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -1.3251 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -2.9708 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -0.3014 3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -1.3356 3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 -1.5980 4.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -3.1106 4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -3.0423 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -1.3634 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -3.2399 3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 -3.8989 4.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.7605 6.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -2.0121 6.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.1403 4.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -0.3441 6.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -1.2789 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 0.1839 4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -2.7109 5.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -1.2436 6.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -0.6684 4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 -2.4570 4.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -1.7674 3.2196 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 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 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 18 38 1 0 38 39 1 0 39 40 2 0 39 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 48 49 1 0 49 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 17 79 1 0 17 80 1 0 18 81 1 1 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 36109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 37114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END