HMDB0112353 RDKit 3D PS(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 132131 0 0 0 0 0 0 0 0999 V2000 -0.6011 -3.9880 5.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -3.4450 4.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -4.5568 4.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 -4.0788 3.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 -3.5782 2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 -3.1014 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8958 -3.6087 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -4.7361 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 -4.2063 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 -4.1409 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -4.6381 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -3.5456 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -3.4859 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -4.6417 -2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -5.3557 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -5.5569 -2.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -5.1566 -4.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 -4.4681 -5.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -3.2519 -5.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -2.4872 -5.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -2.1427 -6.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -1.3833 -5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4657 -1.6646 -5.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -0.3404 -4.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 0.3272 -4.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2535 0.1893 -2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.9620 -2.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 0.9953 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 0.2551 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.8610 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.6561 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 2.7128 1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 2.6431 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 3.8098 3.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 3.8902 2.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 2.7520 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 3.0367 2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 2.0100 2.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 1.9776 3.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 0.9710 4.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 0.9901 5.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 2.3061 6.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7726 2.8624 5.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9662 1.9672 5.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 1.8147 -4.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 2.5025 -3.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 4.1642 -4.2160 P 0 0 0 0 0 5 0 0 0 0 0 0 7.9980 4.5409 -5.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 5.0477 -2.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 4.6670 -4.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 5.7801 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 6.1750 -4.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4131 7.3420 -3.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 5.0387 -3.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 3.8972 -4.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 5.2141 -2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -5.0992 5.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -3.7030 4.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -3.6552 6.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -2.5681 4.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -3.0766 3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -5.0035 5.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -5.3393 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -3.3161 4.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 -4.9773 3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -2.6866 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -4.4039 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -2.2857 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8635 -3.1976 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -5.3489 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -5.4302 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -3.8125 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -3.7050 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -5.5338 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 -5.0168 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -2.6508 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -2.6211 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -5.2922 -2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -4.1990 -3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -5.7870 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -6.1508 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 -4.7720 -4.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -6.1778 -4.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -4.9759 -5.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -2.7755 -6.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -2.8853 -4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -1.4637 -4.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.5539 -6.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -3.0946 -6.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -0.0385 -4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 0.4231 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -0.8762 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 2.9228 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 1.7609 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 1.7620 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 0.6248 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 2.7153 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 3.7026 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 1.6786 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 2.7251 3.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 4.7592 3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 3.9010 4.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 4.8166 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 4.0016 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 2.7138 4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 1.7592 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 4.0431 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 3.0702 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 2.3014 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 1.0308 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 1.7221 4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 2.9881 4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -0.0515 3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 1.1582 3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 0.6016 6.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 0.2376 5.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 3.0227 6.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 2.2104 7.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 3.8502 6.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6653 3.1163 4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4947 1.7573 4.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6928 2.4624 6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6922 1.0161 6.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 1.9125 -5.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 2.1895 -4.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0843 5.9211 -3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8904 6.6321 -4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 5.5631 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 6.4310 -5.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 7.6569 -3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 7.0922 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 4.7056 -2.8878 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 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 1 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 52 54 1 0 54 55 2 0 54 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 6 26 91 1 0 26 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 49126 1 0 51127 1 0 51128 1 0 52129 1 6 53130 1 0 53131 1 0 56132 1 0 M END