HMDB0261492 RDKit 3D PE(18:2(9Z,12Z)/18:3(9,11,15)-OH(13)) 124123 0 0 0 0 0 0 0 0999 V2000 -6.2333 4.4255 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 5.0058 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 4.0470 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 4.4441 -2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 3.5714 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 3.2863 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 4.5145 -3.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 2.5354 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 3.0293 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 2.1653 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 2.7358 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 2.0501 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 2.4985 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 2.2331 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 0.8961 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -0.2399 2.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -0.1380 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.3476 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -1.8719 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.3972 1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -2.9687 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -3.5627 -0.1288 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9637 -3.4083 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -2.0645 -1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -1.6756 -2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -2.5280 -3.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.2319 -3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 0.1414 -4.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 1.5823 -4.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.1331 -4.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.8582 -2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 0.5188 -2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 0.3108 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -0.9742 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -1.1127 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 0.0556 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4101 -0.0010 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 0.8723 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 2.0752 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 2.1127 2.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 3.3860 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 3.5131 3.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 4.8189 3.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -5.0463 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -5.4319 0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -7.0625 0.4323 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.4334 -7.7191 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -7.7563 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -7.3436 1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -6.3909 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -6.7565 3.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -6.6970 4.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 3.3996 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8946 5.0673 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1687 4.4920 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 5.1249 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 5.9666 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2416 3.0664 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 5.4548 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 3.9931 -4.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 2.6201 -3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 2.7131 -4.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 4.6284 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 1.4545 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 4.0992 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 1.0887 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 3.8370 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 2.1856 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 0.9802 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 3.6175 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 1.9959 4.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 2.8529 4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 2.8008 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 0.9815 3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 0.5352 4.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -0.7091 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -1.0938 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 0.7629 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -0.0642 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -2.2155 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 -1.1691 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -3.0878 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -3.9290 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -3.9135 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 0.1941 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 0.3270 -3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -0.0318 -5.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5186 -4.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 1.9408 -5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 2.1539 -4.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 3.2947 -4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.8478 -4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 2.0651 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 2.6164 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -0.2933 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.5011 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 0.2561 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 1.2099 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -1.9097 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 -2.1245 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 -0.1357 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4636 0.9988 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -0.8751 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 0.6990 2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 3.0154 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 2.1350 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 1.2117 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 2.0619 3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 3.3378 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 4.2522 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 2.6356 3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 3.4976 4.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 5.5268 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 4.6253 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 5.2439 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -5.6499 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -5.2481 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -7.5780 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 -6.4437 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -5.3712 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -6.0650 3.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -7.7886 3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -6.5693 5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -6.0117 4.1827 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 1 0 19 20 2 0 19 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 27 28 1 0 28 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 2 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 22 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 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 9 65 1 0 10 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 22 82 1 1 23 83 1 0 23 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 48118 1 0 50119 1 0 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 M END