HMDB0113080 RDKit 3D PE-NMe(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 130129 0 0 0 0 0 0 0 0999 V2000 -4.3804 -7.9336 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 -7.0409 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -5.8134 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -4.5965 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -4.3314 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -3.6778 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -3.2529 -1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -3.3309 -2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -4.1197 -4.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -3.5705 -5.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -2.1445 -5.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -1.5336 -6.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -0.5358 -5.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.1199 -4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 1.5677 -4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 2.5176 -4.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 2.2450 -3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 2.9652 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 2.5533 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 3.2376 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 2.6905 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 1.2425 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 0.3760 1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 0.8639 2.9153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -0.3885 3.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -0.9178 4.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.1976 4.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.7047 5.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -1.8079 6.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -2.1373 6.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -2.3914 5.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.1728 4.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 -1.6081 3.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 -2.5482 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 -2.1644 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 -1.2987 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 -0.0141 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 1.1345 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 1.2554 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 2.0592 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 3.5073 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 4.0268 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 5.5678 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 5.9985 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 -0.4388 3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -0.1716 1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -0.1411 1.6693 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.8887 -1.5315 1.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 0.5336 3.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 0.7445 0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 1.4282 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9897 2.1683 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 3.0842 -1.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 3.7789 -2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 -8.9658 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -7.5514 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3627 -8.0369 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -6.9782 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -7.6525 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2060 -5.8932 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 -3.7147 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -3.6520 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -5.2401 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -3.5064 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -2.7646 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 -2.2894 -3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -3.7619 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -5.1447 -3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -4.1304 -6.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -1.6211 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -2.1648 -6.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.9392 -7.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -0.0771 -6.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.0241 -3.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 -0.1900 -3.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 1.8872 -5.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 3.5662 -4.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 2.7758 -3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 1.2384 -2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 2.6379 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 4.0517 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 1.4426 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 2.7786 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 4.3080 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 3.2025 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 2.9687 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 3.2532 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -1.1343 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -1.8959 4.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -0.2523 5.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -1.3405 6.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -3.0212 6.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -3.1591 4.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -2.9151 5.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.7986 3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -0.3907 5.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -2.2322 4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5011 -0.7653 3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -3.4726 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 -2.9215 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -1.6506 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -3.1317 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -1.9267 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -1.2790 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8887 0.0403 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 2.0107 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 1.8491 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.3132 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 1.8831 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 1.5992 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 3.9892 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 3.9981 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 3.6252 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 3.9557 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 5.8291 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 6.0559 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 5.1395 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 6.3138 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 6.8219 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -1.4895 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 0.2531 3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 1.5022 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7302 0.7845 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 2.2081 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9785 2.6525 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 1.4317 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 3.7463 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 4.5459 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 4.3041 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 3.0765 -3.2610 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 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 25 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 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 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 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 26 89 1 0 26 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 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 49122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 53127 1 0 54128 1 0 54129 1 0 54130 1 0 M END