HMDB0115020 RDKit 3D PA(18:3(9Z,12Z,15Z)/22:2(13Z,16Z)) 127126 0 0 0 0 0 0 0 0999 V2000 16.6536 -2.2330 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2180 -2.1930 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3097 -2.1664 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4536 -1.2200 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3412 -0.0277 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6401 1.2170 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8879 2.2514 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5191 2.3386 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5935 2.4800 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 1.6641 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 0.4835 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3489 -0.7875 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 -1.0344 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1676 -1.0716 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 0.0066 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 0.8288 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 1.7966 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 1.0372 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -0.2101 1.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 1.6674 1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.9929 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 0.4119 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4143 1.5539 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 1.0982 -1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.3662 -2.6720 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.2680 3.6984 -1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 2.1113 -3.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 2.4274 -3.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -0.3223 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -1.6350 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -2.1653 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 -2.4987 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 -2.9666 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.8889 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -1.1326 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 -0.4995 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 -1.5023 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 -1.1426 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 -0.2018 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6830 1.2251 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7444 1.8832 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9138 1.6245 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1983 0.2937 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3189 -0.3411 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4451 0.2297 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7271 -0.6448 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8573 -1.2506 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9517 -1.1517 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1685 -0.5730 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3459 -0.4521 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0910 0.4421 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7513 1.8542 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 -2.9157 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3018 -2.5976 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9176 -1.1965 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0811 -3.2106 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1278 -1.4730 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3542 -3.0237 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8129 -1.3071 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2771 -0.0463 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9309 -0.0920 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6498 1.2731 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 3.1289 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4430 3.3233 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3567 1.5782 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7519 3.3616 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9896 1.8821 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 0.3827 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3036 0.5907 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0609 -1.6073 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4588 -1.0173 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 -0.2770 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0486 -2.0039 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7293 -1.9612 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0115 -1.6116 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 0.6946 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -0.3856 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 1.5716 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 0.3135 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 2.3887 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 2.4892 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 0.2028 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 1.7534 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.2551 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 2.1431 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 2.1760 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 1.3141 -4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 1.8836 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -3.3760 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -1.9846 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -3.4728 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -3.8179 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -2.2613 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -1.1137 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -0.2937 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -1.7833 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 0.1443 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7246 0.1574 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 -1.8065 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 -2.5257 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 -2.1604 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -0.9886 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6462 -0.6542 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8614 -0.3592 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5093 1.6748 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 1.6524 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8548 3.0418 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 1.9780 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5937 2.1870 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7933 2.2597 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4527 -0.2796 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4615 -1.3739 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3082 0.4869 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1965 1.2206 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9384 -0.7666 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0317 -1.8937 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7950 -0.7314 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2801 -2.2313 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9591 0.4355 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4478 -1.2240 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1693 0.0007 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6507 -1.4604 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0414 0.4788 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3015 0.1026 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9011 2.5133 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6510 1.9074 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3554 2.1767 0.2464 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 1 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 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 2 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 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 21 82 1 0 21 83 1 0 22 84 1 6 23 85 1 0 23 86 1 0 27 87 1 0 28 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 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