HMDB0115527 RDKit 3D PA(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) 117116 0 0 0 0 0 0 0 0999 V2000 -16.6740 -0.6738 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4133 0.1794 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3259 1.1110 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4052 1.1221 2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2569 0.2544 2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9962 -0.8446 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9756 -1.0252 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8808 -0.0201 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8601 0.4230 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8346 0.2732 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -0.3459 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5227 0.6993 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 0.5575 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2726 -0.6244 -2.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 -1.3874 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 -2.0010 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 -1.1379 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -0.1692 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 1.0273 -0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 -0.5076 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 0.4509 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -0.2393 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2665 -1.0288 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -0.1722 2.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -1.0864 3.8367 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0564 -2.2959 3.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -0.1820 5.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -1.6022 4.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 0.6351 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 0.5458 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -0.4137 -1.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 1.5425 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 0.8230 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 0.4079 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 -0.3785 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 0.1541 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 0.3392 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 0.8854 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3485 2.0152 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8269 2.9210 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8352 3.1103 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6933 2.8098 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 2.2412 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4045 0.9342 -2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2853 0.0025 -3.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6506 0.0505 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9133 -1.0590 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3533 -0.9027 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7350 -1.9496 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1824 -1.7143 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5722 -0.0853 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5484 -1.4272 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8673 -1.0933 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5334 -0.3053 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6655 0.8971 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1417 1.9056 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5227 1.9413 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2789 -0.1829 3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3425 0.9077 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7403 -1.6821 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9047 -1.9357 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9499 -0.3849 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0998 0.9171 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7793 0.9014 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8865 0.6270 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5330 -0.6030 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3603 -1.2990 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6689 1.6022 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.4204 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -1.2850 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 -0.1905 -3.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 -0.6622 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 -2.1771 -3.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3925 -2.8759 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -2.5527 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 -1.7653 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -0.5453 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.9072 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 1.2166 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 -1.0165 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -1.7529 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -1.6369 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 0.7154 5.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -2.5385 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 1.7549 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 2.3978 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 1.6278 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 0.0254 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -0.1335 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 1.3610 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -0.7828 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 -1.3797 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 1.1348 2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -0.5758 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9256 -0.7383 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3778 0.7793 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3386 0.3178 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2595 2.3755 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8472 2.6977 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7629 3.9354 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 3.5495 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5108 3.0427 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5695 2.4758 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 2.9672 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3929 0.6429 -3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9716 -0.9685 -3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 0.9745 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -0.3070 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2841 -0.9646 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7794 -2.0162 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5203 0.1268 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0389 -1.0360 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0724 -1.9286 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6769 -2.9382 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6076 -0.8223 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8333 -2.5718 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2778 -1.5923 1.4117 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 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 22 29 1 0 29 30 1 0 30 31 2 0 30 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 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 21 78 1 0 21 79 1 0 22 80 1 6 23 81 1 0 23 82 1 0 27 83 1 0 28 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 41101 1 0 42102 1 0 43103 1 0 43104 1 0 44105 1 0 45106 1 0 46107 1 0 46108 1 0 47109 1 0 47110 1 0 48111 1 0 48112 1 0 49113 1 0 49114 1 0 50115 1 0 50116 1 0 50117 1 0 M END