HMDB0094826 RDKit 3D TG(12:0/8:0/i-12:0) 107106 0 0 0 0 0 0 0 0999 V2000 1.8124 -3.0156 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -3.5539 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -3.0914 -3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 -3.6420 -2.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -3.1982 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 -1.7161 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 -1.3722 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 -1.7318 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 -1.4553 2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1530 -0.0938 2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 1.0173 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 1.5891 1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 2.6523 2.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 1.2221 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 1.6563 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 1.4309 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2838 1.7225 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 1.4065 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.1384 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -0.8070 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -0.1875 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -1.6247 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -2.1235 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 -1.6843 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -0.2970 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -0.1295 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -1.0149 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1337 -0.8083 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2497 -1.7709 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6389 -1.5666 3.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8524 -3.2002 1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 2.0985 -1.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 1.4325 -2.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 0.1842 -2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 2.1408 -3.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 3.5758 -3.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 3.9812 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 3.7859 -2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 2.4583 -3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 1.5221 -2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 0.1788 -2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -2.3347 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -3.8531 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -2.5328 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -3.1908 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -4.6712 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -1.9792 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -3.4705 -3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 -3.4538 -3.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -4.7654 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 -3.6861 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 -3.6152 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 -1.1990 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 -1.3706 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 -0.3143 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 -1.9711 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -1.3604 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 -2.8801 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 -1.8767 3.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 -2.1836 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 0.2619 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 -0.1971 3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 0.7803 3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 1.9114 3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 2.7778 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 1.1404 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 0.3068 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.1482 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 2.7994 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -0.0247 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.5557 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -1.9364 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.1676 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -3.2713 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 -2.1806 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -1.9962 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -2.3608 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 0.3745 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 0.1038 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 0.9421 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 -0.4114 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5575 -2.0741 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6722 -0.7450 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5525 0.2070 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3258 -0.9462 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1522 -1.5863 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7076 -1.7398 3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2954 -0.5533 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0328 -2.2844 4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 -3.3362 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2304 -3.8097 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2978 -3.6550 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 1.9716 -4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 1.5661 -4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 4.0318 -4.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 4.0687 -3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 5.0939 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 3.4907 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 4.4716 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 4.2008 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 2.0601 -4.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 2.6403 -3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 1.9283 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 1.3967 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 0.2184 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.6336 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 0.0283 -3.6005 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 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 1 0 29 31 1 0 16 32 1 0 32 33 1 0 33 34 2 0 33 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 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 6 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 8 58 1 0 9 59 1 0 9 60 1 0 10 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 15 65 1 0 15 66 1 0 16 67 1 6 17 68 1 0 17 69 1 0 21 70 1 0 21 71 1 0 22 72 1 0 22 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 25 78 1 0 25 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 31 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 41107 1 0 M END