HMDB0297580 RDKit 3D DG(18:2(10E,12Z)+=O(9)/a-15:0/0:0) 106105 0 0 0 0 0 0 0 0999 V2000 14.8552 0.2057 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8003 1.5794 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3491 1.9048 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2055 3.2512 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7081 3.4617 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2624 2.3579 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3053 1.5255 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5891 1.6145 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 1.0088 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 0.2404 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1978 0.5237 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2712 -0.9421 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4573 -1.8533 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -1.4484 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -1.0604 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 0.0680 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.4851 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 -0.4355 -1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -1.6725 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -2.7716 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -1.6715 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -2.6264 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -3.5076 0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1572 -4.4863 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -5.5095 -1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -2.8611 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -2.9505 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 -3.6849 0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 -2.1460 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 -2.5278 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4185 -1.6565 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -0.2143 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 0.0335 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4994 -0.4530 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1868 0.2862 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1912 1.7401 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0434 2.1176 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4810 1.8101 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3959 2.1965 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0378 1.3739 2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8119 1.9457 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9855 2.8432 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8019 -0.3315 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7409 0.1804 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0095 -0.4098 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3928 1.5889 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2035 2.3341 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9433 1.1258 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7927 1.8921 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5234 4.0014 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7928 3.3805 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7080 4.4076 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2193 3.6378 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7717 2.2290 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0748 0.7442 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8654 2.5864 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 1.3262 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2815 -1.4903 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -0.7103 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 -2.2423 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -2.7399 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -0.6961 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -2.3665 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -0.7818 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.9879 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 1.0110 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 -0.2035 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 1.4155 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 0.9286 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -0.6722 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.1021 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -2.1140 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 -3.2663 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -4.1275 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -4.9031 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -3.9989 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -5.1806 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -2.1961 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -1.0742 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9145 -2.5121 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7290 -3.5792 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9726 -1.8299 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 -2.1175 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8271 0.3992 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 0.1548 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5472 -0.6493 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 1.0473 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5565 -1.5392 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9805 -0.1661 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2042 -0.1710 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7330 0.0158 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5224 2.3315 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1824 2.1625 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9362 3.2015 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7939 1.5644 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5670 0.7369 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6708 2.4119 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2489 3.2725 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9076 1.2918 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1783 1.7855 2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7407 0.3276 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8886 0.8961 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5256 2.2218 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6132 2.3258 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4978 3.8402 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0594 3.0838 -0.8241 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 2 0 9 10 1 0 10 11 2 0 10 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 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 2 0 27 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 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 9 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 22 72 1 0 22 73 1 0 23 74 1 1 24 75 1 0 24 76 1 0 25 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 42106 1 0 M END