HMDB0116733 RDKit 3D PE-NMe(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) 132131 0 0 0 0 0 0 0 0999 V2000 2.9487 12.2157 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 11.5880 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 10.1782 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 9.2530 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 7.8464 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 7.9024 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 7.2437 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 6.3179 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 5.9452 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 4.6955 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 3.6186 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 2.4840 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 1.2454 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 0.8303 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 0.0663 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 -1.2049 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -1.8922 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -3.0764 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -4.2488 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -4.5911 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -4.9813 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -6.0498 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -6.7569 -0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -6.2507 -1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -7.1568 -2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -6.8074 -2.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -7.4907 -1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -7.0769 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 -7.7979 0.4998 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.5138 -8.1318 -0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -6.6501 1.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 -9.1996 1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -10.3434 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -11.6036 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 -11.6618 1.3084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -12.9189 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -5.4762 -2.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 -4.5008 -3.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 -4.7637 -5.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -3.0671 -3.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -2.0257 -4.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.6295 -3.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -0.3898 -2.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 0.9290 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 0.9211 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 2.2418 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 2.3270 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 3.5038 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 3.7616 2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 3.9494 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 4.2725 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 4.4586 3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 4.7603 4.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 4.9557 3.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 13.2275 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 12.4051 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 11.5650 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 12.1862 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 11.5971 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 9.7906 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 10.2580 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 9.6308 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 9.2254 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 7.1649 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 7.6427 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 8.5627 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 7.4765 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 5.4794 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 6.8966 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 6.6516 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 4.4516 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 4.0130 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 3.2147 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 2.6418 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 0.4695 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 0.2434 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 1.6495 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 0.5402 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 -1.7332 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 -2.1772 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.2236 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -2.9028 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 -5.0706 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 -3.8822 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -5.5371 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -5.2639 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 -4.1082 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -6.9317 -3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -8.1967 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 -7.3450 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 -7.3861 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 -8.5951 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 -7.0313 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2463 -10.3753 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -10.3702 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -12.4875 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -11.8034 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -11.5759 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 -13.2117 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -12.8104 3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6066 -13.6891 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -2.9199 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -2.9716 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -2.1475 -5.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 -2.0874 -4.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -0.5707 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 0.1163 -4.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -1.2228 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -0.2820 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 1.7770 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 1.1131 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 0.0470 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 1.0118 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 2.2101 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 3.0677 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 2.2449 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 1.3989 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 3.5906 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 4.4100 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0703 3.0444 3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 4.7470 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 3.0460 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 4.7751 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 5.2310 3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 3.4161 4.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 3.5399 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 5.2950 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 5.6500 4.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 3.8655 4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 5.8065 4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 5.2289 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 4.0528 3.9907 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 2 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 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 26 37 1 0 37 38 1 0 38 39 2 0 38 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 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 31 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 36101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 54132 1 0 M END