HMDB0115578 RDKit 3D PA(20:3(8Z,11Z,14Z)/22:0) 137136 0 0 0 0 0 0 0 0999 V2000 15.6334 2.2477 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0722 1.0475 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2727 0.1845 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6755 -1.0300 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8920 -1.8641 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3092 -3.0185 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0711 -3.3391 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9046 -2.6922 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9519 -1.4769 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4196 -0.3162 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6814 -0.0711 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 0.3408 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 0.5632 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 0.4444 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 1.6787 -1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 2.7761 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 3.5778 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 4.6628 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 4.4058 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 3.6084 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 3.0899 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 3.4635 -1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 2.7317 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 1.2623 -0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0244 0.6390 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -0.7156 -1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 -1.2920 -3.2519 P 0 0 0 0 0 5 0 0 0 0 0 0 1.9059 -2.7207 -3.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 -1.1491 -3.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -0.3451 -4.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 0.6055 0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -0.1806 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -0.2685 1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -0.8836 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -1.9559 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -1.3711 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 -2.3839 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -3.1665 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 -2.3883 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -1.5447 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7580 -2.2965 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 -1.3756 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6340 -0.6645 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5902 -1.6830 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7561 -0.9317 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6483 -2.0074 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8473 -1.7809 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9939 -0.9755 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7260 0.4629 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0063 1.2275 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0987 1.1501 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3329 1.9381 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0791 1.6552 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3685 1.9879 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7619 1.9839 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5970 2.5884 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8598 3.0724 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9490 0.4861 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4160 1.4617 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4200 0.8475 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8447 -0.1175 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0138 -0.7649 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5177 -1.6233 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7435 -2.2626 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3296 -1.2330 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0625 -3.7074 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8582 -4.3039 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3922 -3.4977 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0849 -2.5913 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4340 -1.5161 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6130 0.5166 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2300 0.8159 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 -0.8732 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.5043 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 0.8551 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -0.0827 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -0.2040 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 1.3361 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 1.8774 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6595 3.4740 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 2.4333 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 2.9358 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 3.9972 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 5.3911 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 5.3521 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 5.4352 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 4.0207 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 3.2013 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 2.8966 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 1.0954 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.8289 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 1.2244 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.9705 -4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -0.7522 -4.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -1.2713 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -0.1167 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 -2.5151 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -2.7121 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -0.5704 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -0.9282 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -1.7832 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -3.0567 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 -3.9949 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 -3.7088 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -1.7493 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9202 -3.0997 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -0.6523 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 -1.0738 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -3.0760 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -2.7587 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0861 -1.9827 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 -0.6654 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1849 0.0191 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2375 -0.0620 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 -2.3597 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0711 -2.3120 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1283 -0.2391 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2733 -0.3458 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9820 -2.7157 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8960 -2.7197 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2425 -2.8355 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5811 -1.4080 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7710 -1.0308 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5608 -1.4418 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4288 1.0022 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9859 0.6133 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3420 0.7249 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6983 2.2748 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3703 0.0808 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6842 1.5243 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0137 3.0380 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9877 1.8342 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3730 0.5639 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0773 2.1883 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0749 2.6442 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4772 2.5948 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1131 1.0890 -2.0174 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 1 0 27 28 2 0 27 29 1 0 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 23 88 1 0 23 89 1 0 24 90 1 1 25 91 1 0 25 92 1 0 29 93 1 0 30 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 54135 1 0 54136 1 0 54137 1 0 M END