HMDB0265921 RDKit 3D PA(18:1(9Z)-O(12,13)/22:4(7Z,10Z,13Z,16Z)) 126126 0 0 0 0 0 0 0 0999 V2000 -18.3698 1.3497 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0201 0.9170 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5695 -0.2751 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2866 -0.8577 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1632 0.1305 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9608 0.6201 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8801 0.4452 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6444 -0.2176 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3938 -0.8941 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5331 -0.6717 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5298 0.3621 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3869 1.3742 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3335 1.5669 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0743 0.7522 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 1.5884 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 1.7058 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 1.0522 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 0.1618 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -0.7798 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -1.8008 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -1.3982 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -0.8326 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -0.9617 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -0.1210 -0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 0.3789 -1.9979 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7132 -0.1679 -2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 0.1041 -1.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -0.2335 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.9024 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 0.1663 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6046 -1.0650 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -1.6652 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 -2.8988 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 -3.5190 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3101 -4.7246 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6453 -4.5948 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7319 -4.0987 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4062 -3.0231 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1542 -2.2101 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6378 -2.1967 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9519 -1.6809 2.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3990 -0.9585 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7885 0.3912 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8827 1.4390 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2977 2.8209 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4051 3.8273 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4721 3.6411 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 1.9141 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 2.2581 -0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 3.9315 -0.6179 P 0 0 0 0 0 5 0 0 0 0 0 0 2.0312 4.2788 0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 4.6275 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 4.4692 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1260 1.7396 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8129 2.1663 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0395 0.4771 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3594 1.7972 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1627 0.6631 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5869 -0.0712 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3617 -1.0663 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0480 -1.8395 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3926 -1.0969 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2970 -0.0957 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5853 1.0593 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8235 1.1915 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9229 0.9073 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7486 0.3474 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5654 -1.0952 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0535 -1.8077 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5463 -1.3746 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6633 0.9413 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5059 -0.0846 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2317 2.0825 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3624 2.3837 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1637 -0.1527 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9258 0.3552 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 2.1156 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 2.3613 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 1.8565 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 0.5244 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 0.9038 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -0.2764 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -1.3561 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -0.1568 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -2.5704 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -2.3918 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -2.3104 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 -0.7118 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.1492 -2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 0.3426 -3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -1.2615 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 0.6574 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 0.8824 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4981 -0.7933 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -1.8148 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 -1.9700 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -0.9409 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7188 -2.6569 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -3.6550 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 -3.7713 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0407 -2.7526 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 -5.5134 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4895 -5.2043 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0355 -5.6826 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3798 -4.1491 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1897 -4.6652 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -2.7838 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8317 -1.1294 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9618 -2.3608 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1665 -3.1257 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5038 -1.0331 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0061 0.6139 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3309 0.5131 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4190 1.3817 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5726 1.2366 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8765 2.9106 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5143 3.0420 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8736 3.7642 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0028 4.8708 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0655 2.7260 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1628 4.4960 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9937 3.5292 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 2.3435 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 2.2515 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 5.3490 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 5.2645 -0.6521 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 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 2 0 28 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 2 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 25 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 42 40 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 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 16 78 1 0 17 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 21 87 1 0 21 88 1 0 25 89 1 6 26 90 1 0 26 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 38107 1 0 39108 1 0 39109 1 0 40110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 52125 1 0 53126 1 0 M END