HMDB0054427 RDKit 3D TG(22:2(13Z,16Z)/16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 169168 0 0 0 0 0 0 0 0999 V2000 0.9907 5.4551 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 6.8513 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 6.6421 3.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 7.1089 4.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 7.8754 4.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 7.0954 5.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 6.6393 4.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 6.7771 3.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 5.6217 2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 4.3564 2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 3.7196 4.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 2.7453 4.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 2.3748 4.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 2.7853 3.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 1.5707 3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 1.4441 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 2.5153 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 2.6713 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 3.7234 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 3.6466 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 4.2967 -3.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 2.9438 -2.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 2.9881 -3.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 2.2649 -2.9599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7328 2.5902 -4.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 2.1212 -3.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 2.2475 -4.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 2.8249 -5.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 1.7018 -4.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 2.7481 -3.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 2.0992 -3.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 1.4087 -2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 0.7542 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 0.0445 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -0.6353 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 -1.3704 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -2.3994 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 -3.1462 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 -4.1856 2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -3.5526 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -3.6194 2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -4.3650 3.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 -5.3847 3.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 -5.4988 3.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -4.6093 4.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -5.4761 5.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -4.6519 6.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -5.6498 8.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -6.3414 8.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 0.8972 -2.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 0.3420 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 1.1381 -0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -1.0926 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 -1.7695 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -1.6589 -3.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -2.3065 -3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -2.3378 -4.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -2.9839 -5.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 -2.3177 -6.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -3.0410 -7.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -3.5738 -7.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -3.5193 -6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 -2.8175 -6.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -2.8125 -5.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -4.1678 -4.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 -3.9839 -3.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8055 -3.2808 -3.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 4.6551 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 5.2864 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 5.4163 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 7.3838 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 7.3115 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 6.0655 3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 6.9025 5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 8.7839 5.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 8.2390 3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 6.9136 6.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 6.0897 5.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 7.3999 3.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 7.5027 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 5.8547 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 3.6783 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 3.0326 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 4.3664 4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 2.2314 5.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 1.5739 5.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 3.6540 3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 3.0337 4.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.7027 3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6428 0.4509 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 2.1071 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 3.4508 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5461 1.6911 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 2.9956 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1233 3.7194 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 4.7489 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 2.6255 -4.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 4.0760 -3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 2.7427 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 2.1136 -5.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 3.6912 -4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.1406 -3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 0.9515 -4.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 3.2545 -4.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 3.5494 -3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 2.8485 -3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 1.3256 -4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.6945 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 2.2076 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 0.0110 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1695 1.4607 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 -0.6963 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 0.8119 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9585 0.1561 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -1.3992 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -0.5892 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 -1.8167 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 -3.0741 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -1.8109 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 -2.4891 3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -3.6786 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -4.8238 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -4.8311 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -2.9708 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -3.0779 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -3.6186 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -4.8221 3.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 -6.1005 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -6.3045 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -4.2723 4.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -3.7057 4.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -6.1643 5.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -6.1403 6.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -4.0875 6.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -3.9866 7.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -5.1072 8.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 -6.3868 7.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -5.6783 8.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -7.3462 7.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 -6.5103 9.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -1.2052 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -1.6552 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 -2.8439 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -1.3622 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -0.6210 -3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -2.2276 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -3.3678 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -1.8262 -2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -2.9177 -4.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -1.2792 -5.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -3.0568 -6.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -4.0893 -5.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -1.3478 -6.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -1.9423 -5.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -3.1244 -8.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -4.0820 -8.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 -4.5720 -5.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 -3.0451 -5.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 -3.2799 -7.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -1.7503 -6.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 -2.2587 -4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 -2.3101 -5.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 -4.6093 -4.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 -4.8897 -5.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -3.4193 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6145 -4.9958 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 -2.1923 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2365 -3.5950 -4.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4800 -3.6606 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 2 0 27 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 24 50 1 0 50 51 1 0 51 52 2 0 51 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 2 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 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 23 97 1 0 23 98 1 0 24 99 1 1 25100 1 0 25101 1 0 29102 1 0 29103 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 41125 1 0 42126 1 0 42127 1 0 43128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 49140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 61156 1 0 62157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 67169 1 0 M END