HMDB0072094 RDKit 3D TG(10:0/8:0/14:0) 107106 0 0 0 0 0 0 0 0999 V2000 -4.8054 -3.0447 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -4.2871 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 -5.5457 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 -5.7712 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 -5.1008 2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 -3.6648 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -3.2151 3.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -1.7192 3.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 -1.1596 3.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 0.3249 4.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 0.9679 4.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 0.7638 3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 1.3245 2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 1.1215 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 0.6253 1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 1.4565 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 1.4816 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 2.1266 -1.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2361 1.4503 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 0.2039 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -1.0508 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 -1.2047 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -2.2462 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -3.5029 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -3.9484 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -4.1797 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -3.0215 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -3.3516 2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 -4.2932 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9340 -3.9950 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -3.7889 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 3.4974 -0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 4.5696 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 4.2945 -2.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 5.9334 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 6.9403 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 6.8612 -2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 7.0948 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 7.0141 -3.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 7.2493 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 6.2071 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 -2.3575 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 -2.4464 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 -3.2913 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 -4.1346 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 -4.4266 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 -5.8150 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 -6.4122 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 -6.9359 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -5.7084 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7751 -5.3675 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -5.6967 3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1173 -2.9890 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 -3.5617 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 -3.6815 4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 -3.4687 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2873 -1.5809 4.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -1.1892 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -1.6779 4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -1.3926 3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 0.5145 4.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 0.8387 3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 0.5595 5.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 2.0513 4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 1.2926 4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -0.3080 3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 0.7917 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 2.4162 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 0.5164 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 2.0926 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 2.2195 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 1.6349 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 2.0982 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -2.1470 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -2.2258 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 -3.5174 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 -4.3265 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -3.2533 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -4.9178 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -5.0258 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -4.6237 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.3504 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.3590 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 -2.4091 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -3.7792 3.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 -4.4049 3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -5.3614 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6043 -3.0973 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7058 -4.8238 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -4.0199 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 -2.7430 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 -4.5388 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 6.0742 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 6.1006 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 6.7875 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 7.9700 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 5.9338 -3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 7.7098 -3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 6.3213 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 8.0998 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 5.9843 -3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 7.7264 -4.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 7.0845 -3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 8.2783 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 5.3081 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 5.9878 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 6.7273 -0.3890 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 1 0 13 14 1 0 14 15 2 0 14 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 18 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 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 17 69 1 0 17 70 1 0 18 71 1 6 19 72 1 0 19 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 29 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