HMDB0095697 RDKit 3D TG(12:0/17:0/a-15:0)[rac] 143142 0 0 0 0 0 0 0 0999 V2000 -0.0693 5.7821 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 5.2807 2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 5.5663 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 4.9075 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 3.4216 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 2.7348 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 3.1674 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 2.4435 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 2.9262 -3.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 2.3163 -4.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 0.8029 -4.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 0.2459 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -1.2474 -5.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -1.9123 -5.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -3.4136 -5.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -3.8576 -4.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -3.5130 -2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -3.0802 -2.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -3.5960 -1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -3.2222 -0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0770 -4.3264 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 -4.6321 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -5.1458 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 -5.4223 -0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -5.4190 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -4.1487 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -4.3012 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 -2.9562 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -3.0991 3.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4192 -1.7693 3.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6567 -1.9699 3.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6443 -2.9468 3.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4054 -2.7235 2.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7686 -2.5401 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8970 -3.6733 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -1.9944 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -1.6535 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -0.6040 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 0.1103 2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 -0.3214 3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -1.2905 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 -1.0869 3.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 0.3056 3.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 0.5068 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5877 -0.3787 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9706 -0.3659 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5922 1.0268 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6711 1.5519 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3098 2.9238 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4290 3.5906 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1065 3.7917 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2513 4.8513 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 5.8402 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 4.9017 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 6.4219 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 6.3666 3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 5.8544 3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 4.1937 3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 6.6324 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 5.0971 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 5.1038 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 5.2616 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 3.1125 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 3.1575 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 1.6236 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 2.9793 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 3.0065 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 4.2633 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 2.6322 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 1.3664 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 4.0405 -3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 2.8292 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 2.7377 -4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 2.6641 -5.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.4267 -4.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 0.5400 -3.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 0.7040 -5.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.5297 -6.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -1.4978 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -1.6225 -6.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -1.5285 -4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.7186 -6.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -3.7897 -6.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -3.8818 -5.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -4.9706 -4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -3.4392 -4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 -2.9298 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -5.2597 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -4.1414 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -5.7192 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -6.2037 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -3.3361 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -3.8331 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -5.1072 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -4.5529 3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -2.1928 2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 -2.5826 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 -3.3526 4.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 -3.9297 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 -1.0273 3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 -1.3964 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1272 -0.9591 4.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 -2.2598 5.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2064 -4.0035 3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4207 -3.0454 4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1005 -3.6370 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2001 -1.9090 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2708 -1.5735 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6760 -2.4662 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1025 -3.8465 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0690 -4.5852 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -3.4208 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -2.2316 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -1.1774 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -0.3551 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 0.7151 2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -2.3130 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -1.3239 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 -1.8769 3.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 -1.1132 4.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 1.0307 3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 0.3992 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 1.5877 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 0.4189 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 -0.1413 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 -1.4453 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 -0.8126 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6073 -0.9880 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6111 0.9510 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 1.7353 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3351 0.9069 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6292 1.6100 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 3.5746 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3136 2.7866 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0293 2.9003 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 4.1304 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7570 2.8155 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2222 4.4943 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3713 5.3734 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2762 4.5837 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3596 5.9412 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6988 5.5816 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6050 6.8870 -0.1577 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 20 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 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 50 51 1 0 50 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 20 87 1 6 21 88 1 0 21 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 51136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END