HMDB0042628 RDKit 3D TG(14:0/20:3n6/22:5(7Z,10Z,13Z,16Z,19Z)) 163162 0 0 0 0 0 0 0 0999 V2000 3.8180 3.9811 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 4.8055 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 5.4710 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 6.7595 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 7.7155 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 8.6434 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 9.9521 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 10.6316 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 11.7193 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 11.7639 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 10.7529 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 10.4622 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 9.3228 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 8.0507 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 7.0189 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 5.9611 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 5.6475 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 5.6003 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 5.3506 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 4.0672 2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 4.1013 3.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 2.8854 4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 2.8415 5.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 1.7939 4.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5947 4.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -0.3165 4.6684 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1272 -1.6282 5.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -2.3674 5.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -2.8794 3.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.6506 3.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 -3.6918 3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -4.3808 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 -5.2929 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 -5.9903 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -6.8290 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -7.5919 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -8.3624 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -9.1614 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -8.3586 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -7.3389 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -7.8769 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 -6.6674 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 -5.9703 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 0.2050 4.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 0.4301 3.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 0.1878 2.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 0.9115 4.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 1.3413 3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 0.3199 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 0.9042 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 0.0642 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.1186 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -0.8689 -2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -1.9764 -2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -2.7774 -1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -2.4584 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -2.1426 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -2.0447 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 -0.6824 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 0.2951 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 0.4058 -2.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 -0.7213 -3.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -0.2906 -5.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 0.1456 -5.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -0.9285 -5.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 4.5204 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 3.7818 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 3.0045 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 5.3652 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 3.9830 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 4.8560 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 7.1915 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 7.1869 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 8.2185 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 8.2387 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 10.5493 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 11.1219 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 10.0160 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 12.5832 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 12.6848 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 11.2966 -2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 9.8921 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 11.3493 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 9.2269 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 7.7360 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 8.2174 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 7.1313 -3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 5.2200 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 4.5660 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 6.1995 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 4.9054 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 6.6095 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 6.1689 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 5.4909 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 4.0158 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 3.2200 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 4.9697 4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 4.3405 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.0157 4.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 0.7315 6.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -0.5195 3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -2.2108 5.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.4911 6.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4542 -3.0080 3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -4.4281 4.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -3.6099 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 -4.9728 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -6.1191 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -4.8481 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -6.7081 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -5.2577 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -7.5148 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -6.2076 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -8.2684 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -6.8143 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -7.5922 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -9.0241 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -9.8892 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -9.8219 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -9.0772 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -7.8071 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -6.5408 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -6.8343 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -8.4069 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -8.5370 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -5.9328 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -7.0017 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -5.5213 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -5.1608 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -6.6997 -3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 1.8164 4.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 0.1976 4.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 1.6405 3.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 2.2698 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -0.1427 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -0.5179 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.8726 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.2275 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 0.5203 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -0.9290 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -0.3254 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 0.9862 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -0.3900 -3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -2.3702 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -2.9257 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -3.8989 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -2.5006 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -1.9386 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -2.7099 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -2.3917 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -0.4716 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 1.2347 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 0.6781 -3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 1.3552 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -0.9893 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 -1.5922 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -1.0964 -5.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 0.5672 -5.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 0.3745 -6.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 1.0630 -5.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 -0.9428 -4.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 -0.5961 -6.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 -1.9001 -5.9213 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 1 0 21 22 1 0 22 23 2 0 22 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 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 42 43 1 0 26 44 1 0 44 45 1 0 45 46 2 0 45 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 2 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 25 99 1 0 25100 1 0 26101 1 6 27102 1 0 27103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 43130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 57148 1 0 58149 1 0 58150 1 0 59151 1 0 60152 1 0 61153 1 0 61154 1 0 62155 1 0 62156 1 0 63157 1 0 63158 1 0 64159 1 0 64160 1 0 65161 1 0 65162 1 0 65163 1 0 M END