HMDB0072286 RDKit 3D TG(8:0/20:0/13:0) 134133 0 0 0 0 0 0 0 0999 V2000 1.4335 4.4631 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 4.7438 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 3.4731 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 2.7668 2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 3.6410 3.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 2.9255 5.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 2.5849 5.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 1.8341 6.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 2.3547 8.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 2.3555 8.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 0.9353 8.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3761 0.8507 8.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 1.4677 7.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 0.7089 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 1.2830 4.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 0.4726 3.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 0.9500 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 0.1588 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 -1.2991 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -1.8965 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -3.0922 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -1.1796 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -1.7075 -1.9742 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9472 -0.7808 -3.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -1.1684 -4.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -2.3545 -4.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 -3.1948 -4.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -2.6122 -6.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -3.0483 -6.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -3.2910 -7.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -3.7075 -7.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -3.9532 -8.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -4.3627 -8.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 -4.6005 -9.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -1.6355 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -2.3804 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -2.4241 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -1.8145 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -3.1896 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -3.3725 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -3.9792 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -3.3196 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 -2.2521 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 -1.0274 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 0.0004 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 0.5396 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 1.1775 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 1.6468 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 2.6881 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 2.3268 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 5.3605 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 3.6063 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 4.2069 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 5.5128 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 5.1160 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 2.7947 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 3.7307 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.8089 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 2.4601 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 4.5070 3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 3.9984 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 3.6974 5.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 2.0866 4.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 2.0613 4.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 3.5402 5.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 1.6369 7.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 0.7825 6.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 3.4211 8.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 1.8589 9.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 2.7870 9.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 3.0524 7.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 0.4487 9.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 0.3679 7.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 1.4395 9.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 -0.1985 8.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 1.3142 7.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 2.5545 7.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 0.4739 5.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 -0.3170 6.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 1.1376 4.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 2.3594 4.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 0.4294 3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -0.5856 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4046 0.8625 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 2.0129 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 0.3964 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2329 0.5631 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -1.8645 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1068 -1.4629 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9862 -2.7495 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 0.2428 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -0.6249 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -3.4063 -6.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -1.6706 -6.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -2.3008 -5.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -3.9951 -5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -2.3415 -7.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -4.1204 -7.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -2.8519 -6.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -4.5650 -6.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -4.7035 -9.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -3.0030 -9.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 -5.3052 -7.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 -3.5142 -7.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -5.6088 -10.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 -4.4600 -9.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -3.8456 -10.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -2.0637 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 -0.5980 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.7320 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -4.2285 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -2.3836 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -4.0051 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -4.4256 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -4.9499 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -3.1811 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -4.1811 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 -2.7922 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -1.9715 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 -0.4850 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 -1.2393 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 0.9476 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -0.1389 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 1.3426 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.2667 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 2.1022 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 0.5566 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 0.7584 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 1.9611 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 3.6463 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 2.9941 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2476 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 2.7276 -4.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 2.8451 -2.4986 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 23 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 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 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 23 90 1 6 24 91 1 0 24 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 M END