HMDB0042067 RDKit 3D TG(14:0/14:0/24:0) 167166 0 0 0 0 0 0 0 0999 V2000 -3.0181 -0.2688 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 1.2282 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 1.7631 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 3.2616 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 3.8750 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 5.3471 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 5.9872 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 5.9574 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 6.6215 2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 5.8670 3.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 4.5738 4.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 3.6969 4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 4.3209 6.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 3.3652 6.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 2.5906 6.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 3.3635 5.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 2.4382 4.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.4641 3.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 0.5300 2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -0.2200 3.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -1.1864 2.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -1.9741 3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -0.9808 4.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -0.2151 2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 0.9910 2.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 -0.8233 1.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -0.0489 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -0.8377 -0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1794 0.1688 -1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 1.1435 -1.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 2.1667 -2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3427 2.1530 -3.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 3.1888 -3.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 2.9331 -3.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 2.4837 -5.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 1.1582 -5.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 0.8212 -7.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 0.8284 -7.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.4742 -8.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 0.5462 -9.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -0.2318 -9.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 0.1050 -7.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.9010 -7.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.6476 -6.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -0.7580 -5.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -1.5494 -1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -2.9391 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7862 -3.4609 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -3.8434 -1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -4.2479 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -5.2360 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 -5.6463 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -4.5204 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -5.1105 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 -4.0995 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -2.9547 2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -3.1018 3.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -3.7467 5.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -5.1976 5.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 -5.7128 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 -7.1854 6.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -0.7186 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -0.6227 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 -0.6008 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.6451 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 1.4578 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 1.4506 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 1.3722 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 3.4424 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 3.5939 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 3.6984 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 3.4017 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 5.5275 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1309 5.7755 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 7.0843 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 5.5807 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 6.5678 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 4.9458 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 7.5951 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 6.9006 3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 6.5474 4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 5.6774 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 4.0011 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 4.8383 4.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 2.7347 5.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 3.3566 4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 4.6719 6.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 5.2516 5.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 3.8179 7.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 2.5840 7.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 1.8450 5.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 1.9640 6.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 4.0073 4.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 4.0854 5.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 1.9636 5.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 3.1152 3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 2.0150 3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 0.8192 4.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 1.0987 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -0.1788 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -0.6304 4.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.5635 4.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -1.8829 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -0.5878 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -2.5889 4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -2.6181 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -0.3530 4.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -1.4841 4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 0.8095 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 0.3712 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 -1.5352 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 0.7528 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 -0.3053 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 4.1237 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 3.6442 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 3.8552 -3.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 2.1796 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 2.4452 -5.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 3.2658 -5.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 0.9850 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 0.3362 -5.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 -0.1990 -7.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 1.4919 -7.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.7447 -7.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -0.0523 -6.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 -0.6134 -9.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.0143 -9.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6498 -9.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 0.2005 -10.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -1.3441 -9.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -0.2197 -10.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 1.0972 -8.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 0.1907 -7.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -1.9063 -7.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 -0.7165 -8.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -1.4662 -6.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 0.3067 -6.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -0.7282 -4.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 0.1348 -5.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -1.6838 -5.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -4.8058 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 -3.4477 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -3.3970 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -4.7659 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -4.9055 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -6.1619 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -6.1458 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -6.4326 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -4.0601 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -3.7181 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -5.8511 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -5.6656 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -3.6112 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -4.5643 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -2.3306 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.2242 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -2.0556 4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -3.6366 3.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -3.1978 5.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -3.6704 6.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -5.4752 4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.7801 4.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -5.1622 6.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -5.5426 7.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -7.4325 6.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -7.8094 6.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -7.5079 5.2178 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 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 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 43 44 1 0 44 45 1 0 28 46 1 0 46 47 1 0 47 48 2 0 47 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 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 22105 1 0 22106 1 0 23107 1 0 23108 1 0 27109 1 0 27110 1 0 28111 1 1 29112 1 0 29113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END