HMDB0263620 RDKit 3D PA(20:3(8Z,11Z,14Z)-2OH(5,6)/18:0) 127126 0 0 0 0 0 0 0 0999 V2000 -13.4924 6.8796 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9119 5.4467 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5271 5.0498 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8613 3.7631 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 2.5091 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6888 2.2261 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1598 1.1191 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4384 0.1577 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2557 -1.1127 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8886 -2.2475 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5462 -2.5821 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0469 -3.6918 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9591 -3.6926 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0108 -2.5928 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6205 -2.9196 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7314 -3.2586 -1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -4.1042 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 -5.2297 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 -4.4548 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -3.4283 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -3.0544 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -2.1016 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 -0.8776 0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -2.5662 1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.8191 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.8100 1.2863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2179 -3.7764 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -3.1962 3.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -4.3597 4.8762 P 0 0 0 0 0 5 0 0 0 0 0 0 2.1528 -4.6437 5.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -3.8001 5.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -5.8141 4.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -2.2339 1.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -2.5136 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -3.2532 -0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.9006 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 -2.4169 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4035 -2.2069 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 -0.9921 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3096 0.0023 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 0.8373 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5685 1.7328 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5199 2.7375 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1602 3.6525 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0390 4.6545 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 3.9671 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0233 5.0262 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1109 4.5878 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2320 3.7581 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0272 2.3864 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4026 1.7158 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1087 0.3082 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2675 6.9035 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9645 7.1413 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7069 7.6192 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7659 4.7773 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1373 5.4039 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9286 5.9249 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4696 5.1046 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8036 3.7917 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7221 3.7404 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3411 1.6589 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6649 2.7264 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2109 2.8461 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2420 0.8704 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4062 -0.0098 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2905 0.3229 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3092 -1.0274 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6324 -3.0833 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6920 -3.0244 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9255 -1.7060 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7210 -4.5792 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7751 -4.5988 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8831 -2.3126 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3230 -1.6600 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0156 -2.0005 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6767 -3.0445 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 -3.9625 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4208 -6.0407 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -5.4107 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -4.6291 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -2.5161 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -3.9036 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -3.9193 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -2.5734 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -1.2150 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -1.1776 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -3.4770 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -4.6542 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -4.1911 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -3.4253 5.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -6.6023 4.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -2.0819 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 -0.7800 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 -1.9418 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -3.5189 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 -2.8793 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 -2.9443 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2699 -1.3132 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -0.4827 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7531 -0.5588 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 0.6744 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 0.3533 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7428 1.5711 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 1.1925 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 2.3146 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 2.2142 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 3.3300 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8235 3.0555 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3720 4.1650 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4714 5.3070 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5496 5.3352 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7125 3.4154 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7567 3.3580 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3346 5.6967 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3894 5.7595 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 4.1854 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5899 5.5635 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8510 4.3776 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9367 3.6632 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5909 2.4376 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4948 1.7093 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9487 2.3063 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9752 1.6161 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8357 0.0687 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1287 -0.4429 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0818 0.3204 -0.3812 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 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 6 27 89 1 0 27 90 1 0 31 91 1 0 32 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 49119 1 0 49120 1 0 50121 1 0 50122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 52127 1 0 M END