HMDB0268240 RDKit 3D PA(i-20:0/20:3(6,8,11)-OH(5)) 132131 0 0 0 0 0 0 0 0999 V2000 18.8730 -0.5963 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7914 -0.0718 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4615 -0.5285 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3201 0.0440 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9735 -0.4469 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7222 0.0484 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4701 -0.3571 -2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1644 0.0662 -1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9137 -0.4153 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6401 0.4086 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3918 -0.1128 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 0.2476 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0990 -0.5874 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -0.1533 3.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 -0.9865 3.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -0.6385 3.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 0.6892 4.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 -0.9934 2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -0.2193 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 -0.4236 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 -0.0336 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 0.3207 1.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -0.0658 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.2519 -0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5541 -0.8136 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -0.3034 -1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 0.1914 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 0.2128 1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 0.7177 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 0.8505 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 1.3767 -2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 0.6371 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 -0.7919 -3.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7610 -1.4436 -3.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4543 -1.3645 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7932 -2.0720 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6615 -1.5036 -2.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9977 -0.0807 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7974 0.2572 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0519 -0.5049 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1099 -0.2982 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9458 -0.4219 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0349 0.5614 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9844 0.2783 3.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3148 0.3792 3.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8669 1.7860 3.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0652 0.1520 5.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 1.5195 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 1.4747 -2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 2.9296 -3.3483 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0998 4.0054 -2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 3.2946 -4.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 2.9266 -3.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8209 -0.7938 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4819 -1.5068 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0293 0.1574 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7912 1.0243 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9367 -0.5483 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4254 -1.6498 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5987 -0.2163 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2521 1.1486 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1277 -0.3193 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2491 -0.1734 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0579 -1.5691 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6309 -0.1407 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6888 1.1903 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5380 -0.1459 -3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4482 -1.5106 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3603 -0.2687 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1162 1.1972 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9347 -1.4596 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6123 1.4640 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5219 -1.2141 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1180 0.3389 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 1.3246 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3207 -1.6491 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 0.8989 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0801 -2.0469 3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -1.2082 4.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 1.3303 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 -2.0719 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -0.6620 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -0.2859 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 0.8818 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 0.2674 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -1.4625 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 0.5064 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -1.1758 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -1.7291 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 0.0763 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 1.7091 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 1.5659 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -0.0930 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.4465 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 1.4728 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2049 1.1453 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8276 0.7665 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 -1.4106 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 -0.8608 -4.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6372 -2.5402 -3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3780 -1.0523 -3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 -1.8041 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6687 -0.3361 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5542 -3.1449 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2382 -1.9359 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2142 -1.7024 -3.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5739 -2.1841 -2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6411 0.2724 -3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1184 0.6024 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0837 -0.0150 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9248 1.3545 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5115 -0.3533 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8261 -1.6329 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9882 -0.9836 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6169 0.7260 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7573 -1.4702 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9707 -0.2124 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5093 1.5978 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0488 0.6976 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4325 -0.6435 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3543 1.1121 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9839 -0.3989 3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6423 1.9976 4.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3732 1.8067 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0839 2.5478 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1547 -0.4542 5.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8682 1.1648 5.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9152 -0.3313 5.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 1.7926 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.3546 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 2.6422 -4.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 2.2181 -4.6609 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 1 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 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 29 30 1 0 30 31 1 0 31 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 1 0 44 45 1 0 45 46 1 0 45 47 1 0 24 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 13 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 24 87 1 1 25 88 1 0 25 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 46123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 52131 1 0 53132 1 0 M END