HMDB0112326 RDKit 3D PS(15:0/18:4(6Z,9Z,12Z,15Z)) 119118 0 0 0 0 0 0 0 0999 V2000 8.3800 5.2990 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 4.8113 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 3.6315 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 3.6073 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 4.7919 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 5.0847 -1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 5.0722 -2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 4.7542 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 5.9464 -2.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 5.8697 -3.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 4.6615 -4.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 4.3477 -3.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 3.2413 -3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 2.1447 -2.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 0.8535 -3.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.2517 -3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -0.0061 -3.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 -1.1514 -2.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 -1.2210 -3.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -2.2420 -2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -3.3523 -1.9183 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1853 -4.6066 -2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -4.8444 -2.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -5.9754 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -6.7521 -3.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -6.3288 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 -6.1927 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -6.6328 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -6.5364 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 -5.0654 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -5.0709 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 -3.8496 3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -2.7360 2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 -2.0984 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -0.8936 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 0.1851 2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 0.7437 2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 1.3488 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 1.8667 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -3.4119 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -2.1856 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 -2.0879 1.7051 P 0 0 0 0 0 5 0 0 0 0 0 0 4.4431 -2.7404 2.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -2.9568 2.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 -0.4885 2.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 0.2073 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.6121 2.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2583 1.4914 3.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 2.4846 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 2.7101 0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 3.0758 2.9975 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0772 4.4582 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 5.8143 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 6.0690 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 4.4178 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 5.6289 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 2.6990 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 2.6873 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 4.6632 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 5.7269 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 5.3301 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 5.3032 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 3.8381 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 4.5176 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 6.9299 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 6.8186 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 4.9874 -5.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 3.8137 -4.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 5.1239 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 3.1107 -3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 2.3795 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 1.9127 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 0.6000 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 0.9994 -4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -1.1584 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -0.5212 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 0.0640 -4.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 0.9573 -2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -3.1766 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -5.4758 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -4.4537 -3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -7.3920 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -5.6724 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -6.7791 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -5.1056 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 -5.9792 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -7.6479 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -7.1613 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 -6.8696 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -4.7093 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 -4.5035 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 -5.7877 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -5.5990 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -3.4455 3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 -4.1718 4.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -3.1687 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -1.9961 3.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -2.8242 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 -1.8940 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -0.5064 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7972 -1.1934 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 1.0140 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 -0.1240 3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 1.5666 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 0.0271 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 0.6408 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 2.2140 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.6263 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 1.0420 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 2.3272 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -3.4674 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -4.2726 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 -2.5460 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -0.2913 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 0.2224 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 2.0433 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.5187 4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 2.1008 4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 4.0238 2.9193 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 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 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 21 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 2 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 21 79 1 1 22 80 1 0 22 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 44113 1 0 46114 1 0 46115 1 0 47116 1 6 48117 1 0 48118 1 0 51119 1 0 M END