HMDB0050013 RDKit 3D TG(18:1(9Z)/18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 169168 0 0 0 0 0 0 0 0999 V2000 -0.1198 6.0983 -8.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 6.1498 -6.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 5.9540 -5.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 4.6030 -6.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 4.5244 -5.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 3.2539 -5.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 2.3518 -4.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 2.5604 -3.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 1.5133 -2.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 0.7317 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 0.8237 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -0.4270 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -1.2451 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.9893 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 -1.0156 2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -1.8955 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -2.8445 3.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -4.2359 3.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -5.1122 4.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -4.8833 5.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -5.8783 5.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -5.9844 4.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -5.6605 3.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -6.4312 4.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 -6.5497 3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 -6.8661 4.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1263 -6.8516 2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -5.5321 2.3869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 -4.9676 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 -5.6941 0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -3.4949 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -3.0174 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -1.4836 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -0.8021 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 0.6676 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 1.4476 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 2.9595 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 3.8203 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 4.7280 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 5.0275 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 4.8702 -2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 5.1532 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 6.5211 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 6.8772 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 6.8966 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 7.9018 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 9.2975 -2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -5.9332 4.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -5.5995 6.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -6.4819 6.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 -4.1201 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -3.5144 6.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -2.0270 7.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -1.3824 5.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -1.7278 4.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -1.1085 3.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -1.4302 2.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -2.8898 2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -3.4902 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -2.7842 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -3.3585 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -3.9719 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -4.1706 -2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -3.5202 -3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -3.6300 -4.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -2.9672 -6.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -3.6952 -6.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 6.7147 -8.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 6.5327 -8.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 5.0659 -8.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 7.1442 -6.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 5.3913 -6.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 5.9955 -4.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 6.7827 -6.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 4.4834 -7.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 3.8024 -5.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.8527 -4.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 5.3177 -5.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 3.0188 -6.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 1.3931 -4.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 2.7194 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 3.5121 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 1.4578 -3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 -0.0389 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 0.9946 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 1.7169 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -0.7037 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -2.1682 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -1.4137 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 0.1500 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8281 -0.2913 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -1.9436 4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -2.7836 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -2.7027 4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -4.5017 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -6.1002 4.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.8833 5.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -5.1239 6.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -5.5766 6.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -6.8667 6.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -5.6552 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -7.4060 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -7.8823 4.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -7.5868 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 -7.1886 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -3.0837 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 -3.0718 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 -3.4890 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 -3.1767 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -1.2256 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -1.1867 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -1.1686 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -1.2048 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 1.0272 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 0.9764 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 1.2588 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 1.2060 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 3.1074 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 3.1445 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 3.7456 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 5.3320 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 6.1435 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 4.4594 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 5.5684 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 3.8436 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 5.0111 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 4.4017 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 7.2925 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 6.6988 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 7.7995 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 6.0702 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 5.8913 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 7.1877 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 7.6228 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 7.9218 -3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 9.9407 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 9.4011 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 9.7071 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 -3.6630 5.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -4.0471 7.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.8812 6.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -3.9151 8.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -1.7631 7.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -1.5656 7.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 -0.2894 5.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 -1.6396 5.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 -2.8184 4.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -1.2904 5.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -0.0080 3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -1.4972 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -1.0725 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -0.8299 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -3.5626 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -4.5930 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -1.7399 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -3.0299 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -3.2279 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 -4.3838 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -3.7082 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 -5.2655 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -2.4652 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -3.9944 -4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 -3.1138 -4.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -4.6991 -4.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -1.9567 -5.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -2.9090 -6.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -3.2815 -5.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -4.7695 -6.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -3.6239 -7.5109 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 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 2 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 2 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 26 48 1 0 48 49 1 0 49 50 2 0 49 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 2 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 25101 1 0 25102 1 0 26103 1 1 27104 1 0 27105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 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 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 47138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 67169 1 0 M END