HMDB0299284 RDKit 3D DG(i-16:0/20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 -10.3207 3.8258 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3131 2.3219 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4821 1.7083 2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5311 0.2144 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6565 -0.2438 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7009 -1.7375 0.5645 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8125 -2.2060 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5625 -2.3273 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3878 -2.5550 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3514 -3.1299 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1794 -3.4101 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6518 -3.2519 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 -2.7776 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0858 -1.6643 -2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 -0.7649 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7496 0.3295 -2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 1.2044 -2.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0498 2.4944 -1.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 0.5817 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 1.4479 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 0.6941 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.6067 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -1.6779 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 -0.7496 -0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -1.9758 -1.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2018 -1.8571 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -0.8126 -3.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -2.3785 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -1.5332 -1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -0.2339 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0054 0.2725 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 0.5969 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 1.8779 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 1.6303 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 0.8746 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 0.6186 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.8692 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 2.7317 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 1.9952 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5852 1.5381 2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8747 0.7832 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -0.4540 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9211 -1.2110 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9341 -0.4153 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1531 -1.3304 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3718 -0.1500 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3354 4.0547 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1370 4.3275 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3336 4.1984 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3464 1.9302 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4147 2.1224 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4247 2.1055 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4600 1.9664 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3953 -0.1510 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6315 -0.1912 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8994 0.1957 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6365 0.1339 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6242 -2.0818 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8500 -3.1936 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6742 -2.5725 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3757 -2.2576 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5518 -3.3490 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 -3.8509 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2621 -4.3201 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 -2.7443 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2301 -3.4184 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7293 -1.4008 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -0.9883 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4095 0.5563 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 1.2641 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 3.1036 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 0.5342 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -0.3968 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 1.5334 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 2.4454 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4639 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 1.2613 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -2.8044 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -2.7975 -3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -1.6009 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 0.0572 -3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -3.4366 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -2.4456 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 0.0245 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 0.8858 -3.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 2.4294 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 2.4721 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 2.6565 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 1.1222 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -0.0837 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 1.4946 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 0.0895 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 -0.0796 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 2.4863 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 1.6509 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2383 3.1535 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 3.5655 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5656 2.7404 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7477 1.1893 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8930 0.9327 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 2.4252 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3031 0.4926 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5385 1.4570 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1437 -0.2403 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9761 -1.1179 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6332 -2.1079 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3172 -1.5794 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2352 0.5252 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8996 -0.8949 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6501 -1.5118 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8336 -2.3106 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1932 0.1549 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6305 0.6722 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9028 -1.1033 -1.7091 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 44 45 1 0 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 1 7 59 1 0 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 14 67 1 0 15 68 1 0 16 69 1 0 17 70 1 6 18 71 1 0 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 25 78 1 1 26 79 1 0 26 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 32 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 45109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 46114 1 0 M END