HMDB0114524 RDKit 3D PE-NMe2(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z)) 127126 0 0 0 0 0 0 0 0999 V2000 1.6733 6.9001 4.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 7.6640 2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 6.9325 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 5.5530 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 4.8146 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 4.3568 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 4.4979 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 3.3076 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 2.1084 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 2.0957 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 2.7642 2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 2.1733 2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 0.7278 2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 0.1715 2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 0.8621 2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -1.0601 3.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.6594 3.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -1.7104 4.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -2.3808 4.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -2.5290 5.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -2.0196 6.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 -3.2370 5.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 -2.9667 4.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 -3.2883 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -2.4257 2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 -1.0445 2.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 0.0046 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 0.7731 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 0.6076 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 1.8500 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 2.5349 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 2.0956 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 3.1793 -2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 3.7178 -3.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 3.4386 -5.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 2.4687 -5.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 1.4119 -6.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 1.0959 -6.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -0.2762 -6.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -1.3765 -6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -2.7212 -6.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -3.0491 -6.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -3.0177 2.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -3.9808 3.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -5.4411 2.4363 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0271 -6.5225 3.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -5.2565 1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -5.9735 1.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -6.7076 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 -7.2652 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -8.1368 0.6291 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 -7.5435 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4386 -8.9017 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 7.5028 4.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 6.0111 4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 6.5621 4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 8.6720 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 7.7884 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 6.7294 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 7.5109 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 5.0116 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 5.7281 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 4.6362 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 3.8264 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 5.2435 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 5.0620 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 3.6836 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 3.0349 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 1.4134 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 1.4733 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 2.6408 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 1.0541 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 2.5696 3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.8302 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 2.7419 3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 2.3073 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 0.0957 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 0.6470 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -1.0068 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.2951 5.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -0.6924 5.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -4.3428 5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -2.9468 6.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -3.6818 4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -1.9931 4.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -4.2922 3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 -2.7638 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 -0.9888 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 -0.8520 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 0.1918 3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.5673 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 -0.1455 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 0.2364 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 2.2263 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 3.4235 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 1.5868 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 1.3451 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 3.5137 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 4.5337 -4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 3.4556 -6.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 4.4688 -5.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4917 2.5690 -4.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 0.6914 -6.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 1.8259 -6.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 0.9182 -7.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -0.4917 -6.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -0.2450 -5.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 -1.2107 -6.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 -1.4564 -7.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8747 -2.6259 -5.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -3.5230 -6.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -2.9484 -8.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -4.0828 -6.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -2.3837 -6.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -3.3561 2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -2.9959 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -4.6937 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -7.5513 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -6.0904 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -6.4325 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -7.8455 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -8.0831 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -7.6093 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -6.4828 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -9.6935 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -9.4628 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 -8.1926 -0.7926 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 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 17 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 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 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 47117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 52122 1 0 52123 1 0 52124 1 0 53125 1 0 53126 1 0 53127 1 0 M END