HMDB0071990 RDKit 3D TG(10:0/12:0/i-19:0) 134133 0 0 0 0 0 0 0 0999 V2000 4.6682 -1.3918 -10.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 -0.3992 -9.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -1.1139 -9.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -1.9850 -7.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -2.6812 -7.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -3.5780 -6.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -2.8579 -4.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -3.8264 -3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -3.0485 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -3.9443 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -3.2869 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -2.2478 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -1.8484 1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -1.6066 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -0.6478 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5727 0.6904 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 1.8035 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 2.4304 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 1.8947 1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 3.6809 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 4.1884 1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 4.5798 3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 5.6541 2.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 6.9190 2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 8.0264 2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 7.6764 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 8.8652 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 9.2156 2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -0.6185 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -1.7778 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -2.9663 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -2.8917 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 -4.2637 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 -4.4650 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -4.2112 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -5.0633 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -4.8934 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -3.4468 4.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -2.7555 3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -1.3531 3.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 -0.4182 3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -0.5121 4.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 0.4087 4.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 -0.0897 3.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 0.8602 3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3498 0.4599 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 0.2405 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.3556 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 0.7510 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 1.7420 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 -2.2985 -10.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -0.9334 -11.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -1.6651 -9.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 0.1995 -10.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 0.3273 -8.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -1.7248 -9.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -0.3555 -8.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -1.3397 -7.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -2.6755 -8.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -1.8762 -7.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 -3.2467 -8.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -4.1057 -5.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 -4.3715 -6.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -2.4745 -5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -2.0533 -4.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -4.3909 -3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -4.5617 -4.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -2.1724 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -2.6464 -2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 -4.4363 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -4.8193 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -4.0773 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 -2.8829 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -0.4753 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.5289 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 0.7311 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 3.4088 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 4.4261 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 5.0565 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 3.4003 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 3.6800 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 4.9293 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 5.9355 3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 5.3508 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 6.7596 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 7.2479 3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 8.9184 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 8.2548 3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 7.5182 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 6.7977 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 8.6572 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 9.7530 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 8.4389 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 10.1639 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 9.3245 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 0.1647 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -0.2498 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -5.0257 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -4.5798 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -5.5335 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -3.7804 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -3.1168 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 -4.4157 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -4.9884 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -6.1317 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -5.4763 4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -5.2617 4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -2.9270 3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -3.3864 5.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7286 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -3.3480 3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 -0.9101 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -1.3138 5.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -0.5892 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 0.6465 3.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -1.4587 5.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -0.0397 5.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 1.4617 4.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 0.4035 5.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 -1.0677 3.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 -0.2170 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 0.7408 4.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1169 1.9158 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 -0.5251 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2558 1.1621 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 -0.5664 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 -0.2862 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 2.2678 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -0.2472 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 0.7489 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 1.3687 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 2.2978 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 2.3369 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 0.8163 0.4875 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 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 1 0 15 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 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 15 74 1 1 16 75 1 0 16 76 1 0 20 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 24 85 1 0 24 86 1 0 25 87 1 0 25 88 1 0 26 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 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 49129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 M END