HMDB0053566 RDKit 3D TG(20:2n6/18:3(9Z,12Z,15Z)/22:2(13Z,16Z)) 177176 0 0 0 0 0 0 0 0999 V2000 0.8234 6.3133 -3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 5.6880 -2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 4.3914 -3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 3.2788 -2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 3.1663 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 2.2735 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 1.1768 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.7130 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -0.6519 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -1.6587 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -1.5959 1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -1.9165 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -3.2001 3.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -4.4544 3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -5.0335 2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -5.4588 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -5.9822 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -6.4862 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -7.7476 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -5.7244 -2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -6.4322 -3.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0581 -6.3018 -4.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -4.9498 -4.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 -4.3995 -5.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -5.1347 -6.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -2.9307 -5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -2.5029 -6.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -2.8989 -6.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -2.3756 -4.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -2.7002 -3.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 -2.2026 -2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 -2.3465 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -1.8624 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -1.9317 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 -1.0323 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 0.0162 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 0.3977 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 0.4239 3.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 0.1107 3.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3431 -0.3703 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4684 0.6492 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 0.7840 3.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3136 1.8175 3.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2749 1.4504 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -5.8182 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -4.5437 -3.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -3.8464 -4.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -4.3840 -3.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -2.5358 -4.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 -1.3847 -3.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -1.1693 -2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 0.1144 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4068 0.5475 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 1.8604 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 1.6888 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 0.7633 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.3015 2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 2.6569 2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 2.4920 3.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 1.6750 4.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 2.0572 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 3.3911 5.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 3.1444 5.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.5270 4.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 4.2453 3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 5.5970 3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 6.3334 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 7.6387 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 8.4434 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 5.5187 -4.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 6.6308 -3.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 7.1869 -4.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 6.4285 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 5.7286 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 4.4040 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 2.3524 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 4.1646 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 2.9534 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 2.5903 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 0.5740 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 1.3479 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.8806 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.7591 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -2.6077 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -0.6141 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -2.2970 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 -1.6818 3.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 -1.0645 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 -3.0897 4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -3.3504 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -4.3734 4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -5.2468 3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 -6.0411 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 -4.5126 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -6.3011 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -4.6844 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -6.7665 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -5.1543 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 -7.4793 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 -6.8306 -5.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -6.7950 -4.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -2.3383 -4.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -2.6403 -6.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -3.0645 -7.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -1.4431 -6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -2.4479 -6.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -3.9838 -6.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -2.7467 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -1.2707 -4.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 -2.1645 -4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 -3.7799 -3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 -1.1252 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -2.7295 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -3.3402 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -1.6122 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 -2.5529 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -0.8685 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 -2.9814 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 -1.8627 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0163 -1.2270 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7675 0.6269 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 1.5016 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -0.1009 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6614 0.7754 4.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8716 0.1922 4.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9103 -1.2866 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9874 -0.8037 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 1.6661 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1339 0.4378 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6244 -0.1966 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5972 1.1525 4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8786 1.8695 4.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8172 2.7978 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3147 1.6065 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2003 2.0926 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0962 0.4158 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -5.6437 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 -6.4907 -3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -2.4580 -5.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 -2.6075 -5.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -0.4145 -4.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -1.4906 -3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -1.9965 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1033 -1.0472 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 -0.1832 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 0.9196 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4555 0.7111 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 -0.2235 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 2.5795 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4657 2.2192 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 2.6987 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 1.3088 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -0.1821 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 0.4283 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 0.6099 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 1.4599 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 2.9731 3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 3.4108 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 2.0534 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 3.5106 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.6625 4.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.3375 6.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 3.7469 6.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 4.1259 4.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 2.6121 6.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 3.2868 4.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 3.6789 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 4.3693 3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 6.1906 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 5.3925 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 6.4557 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 5.7225 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 8.2318 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 7.4409 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 7.9141 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 8.5506 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 9.4404 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 1 0 13 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 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 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 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 21 45 1 0 45 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 2 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 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 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 21 99 1 1 22100 1 0 22101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 64166 1 0 65167 1 0 65168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 68173 1 0 68174 1 0 69175 1 0 69176 1 0 69177 1 0 M END