HMDB0115380 RDKit 3D PA(22:5(7Z,10Z,13Z,16Z,19Z)/18:0) 127126 0 0 0 0 0 0 0 0999 V2000 -18.6127 1.6916 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8512 1.5549 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2297 0.2413 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9363 -0.0014 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9879 1.1467 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0285 1.0481 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7271 0.9587 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0862 0.9467 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2009 2.1013 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9322 2.0204 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2291 0.7317 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5942 0.6680 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3006 0.5703 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3488 0.5127 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -0.7469 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 -1.7094 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 -1.6588 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -1.7047 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -0.5135 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 -0.4479 3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -1.6700 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 -1.5857 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -2.3536 0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -0.6542 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -0.3763 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -1.3162 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4926 -2.7333 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -3.4750 -1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -5.0695 -1.4216 P 0 0 0 0 0 5 0 0 0 0 0 0 2.2992 -5.8351 -1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -5.8621 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -5.2022 -2.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 -1.3922 0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.9733 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -0.5502 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -0.9893 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 -1.7344 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 -1.2163 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 0.1897 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7529 0.5321 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9518 -0.3009 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -0.0972 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6758 1.2955 -2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9233 1.7324 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2867 3.1185 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5002 3.7431 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5847 3.9233 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5809 2.7642 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6857 1.7669 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5991 0.6110 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3067 -0.1470 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 -1.2738 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5178 2.3059 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9209 0.6848 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9346 2.1273 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7051 1.5082 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3048 2.4310 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9157 -0.6291 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5580 -1.0371 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5884 1.3034 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5654 2.0985 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4134 1.0498 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0992 0.8922 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6438 -0.0457 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8893 1.0173 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6209 3.1239 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3214 2.9571 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9550 -0.0988 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5409 0.5096 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1875 0.7020 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 0.5246 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 0.7830 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 1.3191 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 -0.8764 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 -2.5981 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 -2.6086 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9047 -0.8474 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 -1.7465 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 -2.6114 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -0.4240 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 0.4216 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 0.4194 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -0.3773 4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -1.6226 3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -2.6179 3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 0.6679 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -0.1637 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -0.8842 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -3.2560 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -2.7888 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -5.3482 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -5.1172 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -1.5160 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 0.0437 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -2.7840 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 -1.8532 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.8626 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -1.3941 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 0.9342 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 0.4055 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9600 1.6137 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5255 0.2814 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7861 0.0122 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7019 -1.3563 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2280 -0.7287 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5546 -0.5340 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9959 1.2843 -3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 2.0302 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5716 1.7380 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7456 1.0391 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2839 3.1435 -3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4059 3.8259 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3758 3.1175 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5896 4.7562 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4393 4.6341 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6798 4.5589 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6429 2.3323 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9450 3.2287 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6931 2.2371 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6866 1.3662 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4111 -0.1181 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8387 0.9228 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4093 0.4276 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1439 -0.6169 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4210 -1.8118 2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2299 -1.9591 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5936 -0.8248 3.5859 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 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 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 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