HMDB0052442 RDKit 3D TG(18:2(9Z,12Z)/18:0/18:3(6Z,9Z,12Z)) 163162 0 0 0 0 0 0 0 0999 V2000 3.6474 6.1942 2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 4.9579 3.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 4.6241 2.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 4.3820 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 4.0332 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 5.1234 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 5.7410 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 5.4744 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 6.6864 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 6.7039 -2.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 5.5552 -2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 5.2951 -4.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 4.1796 -4.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 3.0134 -4.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 2.6720 -4.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 2.3758 -6.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 2.0425 -6.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 0.8562 -5.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -0.2820 -6.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 0.8671 -4.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -0.3570 -3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 -0.0865 -2.4038 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0155 0.3174 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 0.6449 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 1.0051 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 1.0434 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 1.3653 1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 0.1709 2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 0.5986 4.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -0.5810 5.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 -1.3293 5.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -0.3834 5.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -1.0907 6.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -0.1231 6.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 0.3207 6.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -0.0391 5.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 -0.9484 4.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -2.1172 3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -2.6967 4.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -4.0144 4.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -5.0464 4.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -5.4099 2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -6.4734 2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -1.2231 -1.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 -1.3282 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 -0.2110 -0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 -2.5487 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 -3.7983 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 -4.0049 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -3.1321 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -3.7127 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -2.7623 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -3.2211 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -2.2643 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -2.7785 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -2.0781 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 -2.1554 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -1.9841 -3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -3.1204 -3.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -2.7599 -5.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -3.8758 -5.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -4.2138 -4.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -5.3569 -4.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 6.6925 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 5.9737 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 6.9164 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 5.1837 4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 4.1380 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 3.7060 3.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 5.5041 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 5.2739 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 3.5343 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 3.1362 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 3.7161 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 5.4149 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 6.5486 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 5.3882 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 4.5335 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 7.5912 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 7.6465 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 4.6954 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 5.9365 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 6.0982 -4.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 4.1244 -5.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 2.1331 -4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 2.9985 -3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 3.3856 -4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 1.7035 -4.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 3.2733 -6.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 1.5331 -6.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 2.9459 -6.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 1.8344 -7.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -1.0483 -3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 -0.6855 -4.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9651 0.7900 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -0.4595 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 1.2300 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 1.8661 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 2.1483 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 -0.5444 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 -0.3075 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 1.0572 4.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 1.3848 4.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -0.2091 6.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -1.2597 4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 -2.1914 6.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.7413 4.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 0.0069 6.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 0.4502 5.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -1.7651 5.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -1.8016 7.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 0.2920 7.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 1.0715 6.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 -0.3406 5.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.9466 4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -0.6497 3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -2.7231 3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -2.0714 4.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -2.9621 3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -4.4481 5.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -3.8730 5.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -4.7373 3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -5.9408 4.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -4.5437 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -5.8439 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 -6.3703 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 -7.4837 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -6.3669 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 -2.6853 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4915 -2.3316 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1872 -4.6676 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 -4.0751 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -5.0635 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -4.1441 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 -3.1904 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 -2.1134 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -4.7080 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -3.6290 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -2.8063 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -1.7161 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 -4.2285 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -3.2448 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -1.2655 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -2.0495 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -3.8783 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -2.8406 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -0.9629 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -2.4324 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -3.1176 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -1.3809 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -1.0327 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 -1.8411 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.9644 -4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -3.5258 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -1.8914 -4.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -2.3999 -5.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -4.7803 -5.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -3.5422 -6.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 -4.5490 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -3.3278 -4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -6.0474 -4.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -4.9697 -5.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -5.9258 -5.6598 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 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 2 0 25 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 2 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 22 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 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 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 21 93 1 0 21 94 1 0 22 95 1 6 23 96 1 0 23 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 43128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 62159 1 0 62160 1 0 63161 1 0 63162 1 0 63163 1 0 M END