HMDB0282824 RDKit 3D PS(18:2(10E,12Z)+=O(9)/20:5(5Z,8Z,11Z,14Z,17Z)) 127126 0 0 0 0 0 0 0 0999 V2000 -1.7948 -0.0317 4.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 0.7497 3.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 0.5882 2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 1.5580 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 2.9694 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 3.8246 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 4.8949 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 5.4507 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 6.8553 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 7.3901 2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 6.6948 3.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 6.7267 4.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 5.6742 5.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 4.2865 5.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 3.7435 6.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 3.3540 6.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 3.4074 4.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 2.0305 4.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 1.0837 4.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -0.2358 3.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.4385 3.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -1.2462 3.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -2.4614 2.9927 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6001 -2.8837 1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.0662 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -0.7981 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 -0.3028 0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 0.1086 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -0.4533 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -1.5343 -2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 -0.9925 -3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -2.0418 -4.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -1.3474 -4.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -2.2622 -5.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -1.4517 -6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.3851 -7.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -1.8962 -6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -1.2734 -6.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -1.7840 -6.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 -1.2170 -7.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 0.0669 -7.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7810 1.0956 -7.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5467 1.6388 -5.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 2.4760 -5.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 1.9190 -5.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -3.5812 3.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -3.7141 3.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -4.9530 5.0783 P 0 0 0 0 0 5 0 0 0 0 0 0 1.4982 -6.0643 4.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -4.2851 6.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -5.5095 4.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -5.7756 3.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -6.2605 3.4447 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1610 -6.5549 2.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -5.2825 4.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -4.8554 3.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -4.8243 5.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.3290 5.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 0.1282 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -1.1078 4.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 0.1834 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 1.7468 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 -0.4234 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 1.3349 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 3.0872 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 3.3199 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 3.5668 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 5.4715 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 5.5741 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 4.8373 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 7.5617 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 8.4734 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 7.2689 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 5.6852 3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 7.7030 5.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 5.7873 6.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 4.1257 4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 3.6452 5.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 3.6872 7.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 2.9651 7.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 4.0001 5.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 3.8831 4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 1.5761 5.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 2.0726 3.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 0.8871 5.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 1.4819 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -2.3950 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -3.9137 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -3.0858 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 0.6391 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 0.9268 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 0.3942 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2593 -0.7584 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 -2.4386 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -1.7967 -3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.1354 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -0.5749 -2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -2.9155 -3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -2.3870 -5.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.5151 -5.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -1.0005 -4.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 -2.5321 -6.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 -3.1569 -5.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -2.8375 -5.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 -0.3722 -7.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 -2.7408 -6.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 -1.6518 -6.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 -0.1899 -8.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 0.4818 -8.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7361 1.9968 -7.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 0.7757 -7.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4634 2.2979 -5.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6668 0.8429 -5.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 2.9139 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4061 3.4370 -6.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 2.6380 -5.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 1.9035 -6.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 0.9508 -5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -3.4249 4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7081 -4.5591 3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -4.9710 7.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -4.9039 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -6.6079 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -7.2231 4.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 -5.7735 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -6.9602 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -3.9210 5.4562 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 2 0 13 14 1 0 14 15 1 0 15 16 2 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 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 23 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 2 0 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 23 87 1 1 24 88 1 0 24 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 37104 1 0 38105 1 0 39106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 50121 1 0 52122 1 0 52123 1 0 53124 1 1 54125 1 0 54126 1 0 57127 1 0 M END