HMDB0095480 RDKit 3D TG(12:0/i-15:0/21:0) 155154 0 0 0 0 0 0 0 0999 V2000 0.5837 -2.0337 -4.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 -1.8652 -5.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -0.5945 -6.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 0.5907 -5.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 1.8775 -6.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 3.1368 -5.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 3.3160 -4.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 4.7087 -4.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 5.0626 -3.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 4.3503 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 4.5605 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 6.0363 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 6.4257 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 5.9268 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 6.4746 2.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 6.0811 3.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 4.6859 4.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 3.7813 4.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 3.4388 3.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 2.4464 3.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 1.2148 4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 1.0556 5.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 0.2216 3.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -0.9848 3.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 -1.6902 2.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3664 -1.7894 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -2.7228 1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 -2.9742 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -2.3570 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -3.8999 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -5.3056 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 -6.1750 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -7.5822 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -8.6095 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -8.4904 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -7.6382 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -7.5165 3.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 -6.9129 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -6.8383 2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -6.2306 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -0.7569 2.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -1.1031 2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.2825 2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9603 -0.0902 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 -0.6270 1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 -1.3208 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -2.3745 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -2.0287 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -0.9593 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -0.5353 -2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 0.0818 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 0.5141 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 1.1189 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 1.5626 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 2.1590 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 3.3823 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 2.5498 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -2.4285 -3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 -1.1589 -4.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -2.8565 -5.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -2.7573 -6.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -1.9431 -5.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.5261 -7.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.5654 -7.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 0.5733 -5.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 0.5481 -5.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 1.8330 -7.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 1.8911 -7.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 3.3454 -5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 3.9955 -6.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 3.2710 -5.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 2.6010 -4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 4.9295 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 5.4043 -5.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 6.1706 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 4.9529 -4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 3.2852 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 4.7622 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 4.1641 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 4.0857 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 6.4097 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 6.5155 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 7.5339 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 6.0565 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 6.1656 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 4.8280 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 7.6194 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 6.2839 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 6.6028 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 6.6106 4.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 4.6933 5.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 4.1853 3.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 2.7859 4.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 4.1989 5.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 4.3030 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 3.0023 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 2.9245 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 2.1504 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -0.7943 4.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -1.6322 4.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -2.6616 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -0.8060 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 -2.0049 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -4.0289 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -3.5753 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -5.7065 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -5.1887 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -5.6820 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -6.1492 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -7.6507 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 -7.9545 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 -9.6001 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -8.9263 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -9.5465 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -8.2275 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -6.6981 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -8.1916 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -8.4741 3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -6.7906 4.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -7.4997 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -5.8932 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -6.1723 3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -7.8386 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 -6.0129 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -5.3440 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -7.0207 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 0.7440 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 0.3444 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 -1.1975 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 0.3008 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 -1.7846 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 -0.5656 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 -2.7391 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -3.3174 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -2.9633 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 -1.9213 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -1.3109 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -0.0941 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -1.3852 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 0.2501 -3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 1.0383 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -0.4892 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 1.2652 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -0.4246 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 0.3573 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.0113 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 2.3083 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 0.7048 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 1.3566 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 3.2302 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 4.2157 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 3.6309 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 1.6702 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 2.9625 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 3.3737 -2.4298 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 1 0 15 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 2 0 28 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 25 41 1 0 41 42 1 0 42 43 2 0 42 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 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 0 24100 1 0 25101 1 1 26102 1 0 26103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 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 40124 1 0 40125 1 0 40126 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 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END