HMDB0267521 RDKit 3D PA(i-14:0/20:3(8Z,11Z,14Z)-O(5,6)) 112112 0 0 0 0 0 0 0 0999 V2000 -13.3491 3.6840 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7660 2.9061 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0613 1.6755 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4714 0.8984 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7678 -0.3429 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7168 -1.1876 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7566 -1.6216 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8051 -1.3656 1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6816 -0.4852 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4358 -0.8664 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9753 -2.2380 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1709 -2.7152 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9124 -3.0424 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 -3.0023 2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -2.0395 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 -2.1794 1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -1.2731 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 0.2183 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 0.9535 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 0.5246 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 0.8358 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 1.4584 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 0.4769 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 0.8379 -0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8352 1.6985 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.1701 -0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 2.9716 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 3.2247 -2.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 3.5208 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 2.6039 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 1.2938 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0210 0.1690 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 0.2377 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 1.1161 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6678 1.3642 -1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6727 0.3019 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6089 -0.7524 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6753 -0.1503 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6049 -1.3026 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6627 -0.8011 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7754 -2.2251 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -0.3807 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 -1.1799 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -2.5368 -0.7665 P 0 0 0 0 0 5 0 0 0 0 0 0 3.5308 -3.2544 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -2.1586 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.5973 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5054 3.9937 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0328 3.0453 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8575 4.6032 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0397 3.5120 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5845 2.5160 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2842 2.0209 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8281 1.0959 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7216 1.5541 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2371 0.5962 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8312 -0.0783 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4521 -0.9265 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5993 -1.5451 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6297 -2.2864 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5273 -2.3505 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3950 -0.8825 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8927 0.6038 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6834 -0.0781 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4394 -2.1995 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8364 -2.9290 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7531 -2.7574 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -3.3887 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 -4.0369 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6723 -2.6944 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -1.5455 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -1.5796 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 0.4456 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7018 0.5599 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 0.8209 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 2.0403 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -0.5342 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 1.1366 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 1.3844 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 1.1051 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 2.5566 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 4.4665 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 3.7545 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2013 3.1862 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 2.5709 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 1.3983 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 0.9505 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 -0.2042 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -0.7327 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 -0.8257 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5809 0.4844 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 2.0957 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1873 0.6413 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8235 2.0385 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9794 2.0920 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7197 0.7597 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7743 -0.1732 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5854 -1.3543 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8451 -1.4942 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8012 0.5030 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5855 0.4562 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6427 -1.8293 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7121 -1.6458 3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7590 -0.1661 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5588 -0.1312 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6083 -1.7030 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 -3.1177 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1722 -2.5768 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -0.9632 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 -0.0204 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -2.6568 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -4.0247 -0.4159 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 39 40 1 0 39 41 1 0 24 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 17 15 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 17 72 1 0 18 73 1 0 18 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 24 79 1 1 25 80 1 0 25 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 40103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 46111 1 0 47112 1 0 M END