HMDB0046717 RDKit 3D TG(22:0/20:3n6/18:3(6Z,9Z,12Z)) 179178 0 0 0 0 0 0 0 0999 V2000 2.0442 0.5677 2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 0.5983 3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 1.6186 3.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 1.5996 4.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 2.6087 3.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 2.4108 4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 2.0349 4.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 1.7779 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 2.6425 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3821 2.1624 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6385 0.7399 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9497 0.4398 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2014 -0.3519 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9977 -0.9582 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -2.3951 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 -3.2499 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 -3.2547 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 -4.2012 -3.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 -4.0388 -3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 -4.3747 -3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 -5.0918 -2.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 -3.9048 -3.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 -4.2437 -3.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5975 -3.0938 -2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -1.9441 -2.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.8036 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -0.9219 -2.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 0.4343 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 1.4407 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 2.7618 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 3.7651 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 5.0793 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 6.1630 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 6.1839 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 6.8905 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 7.5592 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 7.7471 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 7.1395 2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 7.7768 3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 9.2039 3.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 9.2554 5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 8.4540 4.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 8.3960 5.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 7.5909 4.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -5.3229 -3.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 -5.6465 -3.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -6.5742 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -7.2136 -4.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -6.8552 -2.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -5.9830 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -6.2094 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -5.2671 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -5.5520 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 -4.8273 3.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 -4.8006 3.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -3.7758 3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 -3.8849 3.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -2.7315 3.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -2.3977 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -3.4009 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 -2.6678 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 -3.5258 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -2.6451 -3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 -3.3581 -4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -4.4869 -4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -3.9716 -4.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -2.9901 -5.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 -3.4614 -7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -3.9647 -7.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -0.4854 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 1.2498 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 0.8759 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 0.8953 4.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -0.4236 3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 1.3567 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 2.6057 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 1.8713 5.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 0.6122 4.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 2.3849 2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 3.6299 3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 2.6082 5.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5204 1.9101 5.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 1.9384 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 0.6934 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 3.7420 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2230 2.8523 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9782 0.0295 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6383 0.5482 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8376 0.8814 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 -0.4713 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 -0.6264 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 -0.3880 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -2.6521 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6838 -2.8184 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4863 -4.3345 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 -2.9901 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6623 -3.3986 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7116 -2.1965 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5509 -5.2618 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3556 -4.0838 -3.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3576 -4.6011 -4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -2.9511 -4.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -4.7418 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 -2.7823 -3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -3.3871 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 0.8732 -2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 0.2132 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 1.0808 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 1.5883 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 2.6130 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 3.1648 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 3.6953 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 3.4384 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 5.1959 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 7.0733 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 6.5970 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 5.1281 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 6.8956 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 8.0493 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 8.8730 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 7.3887 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 6.0742 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 7.2370 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 9.7883 4.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 9.7210 3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 8.7791 5.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 10.2788 5.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 8.9360 3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 7.4628 4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 7.8466 6.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 9.4033 5.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 7.9922 4.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 6.5237 4.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 7.7138 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -6.1921 -4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 -4.8728 -4.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -7.9433 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -6.7426 -3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 -6.1499 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -4.9174 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 -7.2538 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 -5.9683 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -4.2520 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -5.4808 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -6.6861 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -5.4306 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -3.7602 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -5.2321 3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -4.5166 4.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -5.8088 3.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -2.7612 3.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 -3.6572 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -4.8506 3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -3.8466 4.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -2.8480 3.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 -1.8316 3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 -2.0368 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2981 -1.5052 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -3.6550 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -4.3126 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 -1.7814 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9949 -2.2691 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 -3.8998 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -4.3366 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 -1.7736 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 -2.2000 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5315 -2.6740 -5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 -3.7951 -4.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -5.0717 -5.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6202 -5.1649 -3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -4.8564 -4.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 -3.5174 -3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -2.5373 -5.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 -2.0836 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -4.2991 -7.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -2.6648 -7.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 -3.5382 -7.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -3.6889 -8.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -5.0921 -7.6313 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 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 23 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 1 0 61 62 1 0 62 63 1 0 63 64 1 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 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 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 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 23103 1 1 24104 1 0 24105 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 33115 1 0 34116 1 0 34117 1 0 35118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 66171 1 0 66172 1 0 67173 1 0 67174 1 0 68175 1 0 68176 1 0 69177 1 0 69178 1 0 69179 1 0 M END