HMDB0112805 RDKit 3D PS(22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)) 138137 0 0 0 0 0 0 0 0999 V2000 -1.6307 3.2645 5.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 4.3274 6.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 4.5027 6.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 3.2266 6.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0136 3.3667 5.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 3.7045 4.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7081 3.0385 3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 1.8223 3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7466 1.1348 4.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3678 -0.0776 5.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -1.0452 4.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 -1.4020 5.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 -1.3251 4.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -0.8977 3.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 0.2492 3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 1.3786 2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 1.6753 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 1.9437 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 2.2057 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 2.5172 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 1.4668 -2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 0.1401 -2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -0.0582 -2.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -0.9049 -2.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -2.2145 -3.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 -2.9551 -3.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5739 -2.9381 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -1.6366 -1.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -1.5363 0.2014 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0157 -1.0392 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -3.0501 0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -0.4255 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 0.7270 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 1.8118 -0.4533 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1434 1.3002 -1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 2.1600 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.9978 1.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 2.6694 1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -2.2875 -4.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -2.7764 -5.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -3.9267 -5.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.9594 -6.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -0.8601 -5.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 0.0314 -6.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 1.0808 -5.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 1.2234 -5.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 0.3968 -6.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4581 -0.1672 -5.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 -1.4519 -5.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 -2.5596 -5.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -3.5949 -5.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -3.7982 -3.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -2.8747 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -2.5267 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -2.7920 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 -3.4372 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -4.7680 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -5.3643 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 -6.6944 1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 -7.7196 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 3.2506 6.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 2.2623 6.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 3.5908 4.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 3.9575 7.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 5.2751 6.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 4.8338 5.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 5.2980 6.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0638 2.3696 5.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 3.0186 7.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 2.5163 6.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 4.2600 6.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 4.6707 4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6148 3.5197 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1319 1.0679 2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5198 2.0737 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3847 1.6179 5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6882 -0.4460 6.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 -0.6699 3.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2233 -1.9865 4.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 -1.7677 6.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -1.6384 5.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -1.7601 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 -0.8269 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.1325 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 2.1882 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 2.6918 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 0.9255 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 1.0054 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 2.7326 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 1.4025 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 3.1378 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 2.7092 -2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 3.4633 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 1.2979 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 1.7923 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -2.7395 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 -2.2357 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -3.9905 -3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -3.4226 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -3.5512 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -3.7690 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 0.4478 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.1454 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 2.7340 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 1.8659 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 1.1738 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 3.4657 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -1.4838 -7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -2.5513 -6.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -1.2918 -4.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -0.2384 -4.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.5102 -7.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 0.6027 -6.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 1.7854 -5.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 2.0520 -5.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 1.0985 -7.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -0.3485 -7.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0955 0.5470 -4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4964 -1.6981 -4.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -2.1499 -6.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7235 -3.1037 -6.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 -4.4107 -5.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 -4.7192 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1949 -3.4196 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 -1.8925 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -2.0476 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -2.5096 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -3.5011 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -2.8273 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -4.4770 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -5.4349 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -4.6695 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -5.4881 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 -7.0517 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -6.6342 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -8.6921 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 -7.8078 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 -7.3693 -0.0709 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 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 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 25 96 1 0 25 97 1 0 26 98 1 6 27 99 1 0 27100 1 0 31101 1 0 33102 1 0 33103 1 0 34104 1 6 35105 1 0 35106 1 0 38107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 52123 1 0 53124 1 0 53125 1 0 54126 1 0 55127 1 0 56128 1 0 56129 1 0 57130 1 0 57131 1 0 58132 1 0 58133 1 0 59134 1 0 59135 1 0 60136 1 0 60137 1 0 60138 1 0 M END