HMDB0110428 RDKit 3D TG(19:0/17:0/i-14:0) 161160 0 0 0 0 0 0 0 0999 V2000 -2.5339 3.2559 6.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 3.5716 5.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 4.7975 4.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 5.1855 3.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 5.4668 3.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 5.8823 2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 4.9761 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 3.6398 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5768 2.6031 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3429 1.2853 2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 0.2587 3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5262 -1.0656 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3569 -1.6131 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 -1.8705 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -2.4004 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 -3.6520 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -4.2648 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -4.6923 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -3.7379 -2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -4.1388 -2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 -2.4142 -2.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -1.6948 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -0.2531 -3.4135 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6561 0.4268 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.1578 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 0.5268 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 1.1850 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 0.1527 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.3551 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 0.7014 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 1.9130 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 2.8974 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 4.1845 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 4.3493 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 3.5997 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 3.9946 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 3.2740 3.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 3.4619 4.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 4.8683 4.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 2.6444 5.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 0.3901 -3.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 1.0653 -4.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.1564 -5.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.6794 -4.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 0.6312 -5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 1.3229 -5.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 0.4780 -5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -0.6069 -4.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -1.4137 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -2.4661 -3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0690 -3.2858 -3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3079 -4.3361 -2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -5.5512 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -5.5092 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -6.9564 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -7.1190 -1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -6.6087 -2.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -6.8530 -2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -6.3792 -3.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 3.6072 6.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 3.7641 7.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 2.1592 7.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 2.6905 4.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 3.6748 5.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 4.5961 4.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 5.6661 5.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 6.1075 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 4.3965 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 4.7706 4.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 6.4445 4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 6.8848 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 6.2036 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 4.9153 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 5.5356 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 3.1586 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2309 3.7137 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 2.9139 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 2.4220 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1877 1.0430 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 1.4213 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 0.6169 4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 0.0968 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 -1.7800 3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 -0.9072 3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -0.9723 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 -2.6213 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -2.6009 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 -0.9327 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9774 -1.6764 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 -2.6494 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1801 -4.4030 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 -3.5305 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 -3.6405 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0377 -5.2101 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -5.4746 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -5.3029 -3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -1.6349 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -2.1746 -3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -0.1727 -4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 0.0230 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 1.4932 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -0.6593 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 0.9982 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 -1.2569 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 -0.6503 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.1201 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 0.3034 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 1.5680 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 2.3492 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 2.3464 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 3.0111 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 4.7903 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 4.7916 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 4.0419 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 5.4511 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 2.5179 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 3.8334 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 3.7263 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 5.0829 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 2.1810 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 3.6334 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 2.9770 4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 5.6226 4.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 4.9119 5.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 5.1972 5.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 1.6570 5.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 3.1868 6.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 2.4570 6.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 2.3231 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 2.3706 -5.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -0.1779 -4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 0.2230 -6.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 1.9664 -4.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 2.0855 -5.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 0.0196 -6.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 1.1656 -5.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -0.1759 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.3088 -4.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -1.9218 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 -0.8095 -4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 -2.9295 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -1.8155 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9423 -2.5581 -3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2068 -3.6556 -4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 -4.6735 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4248 -3.9025 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 -6.3279 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9482 -6.1133 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -4.9975 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -5.0148 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 -7.5067 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -7.3593 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -6.6318 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -8.2115 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -7.1814 -3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -5.5309 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -6.4356 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -7.9673 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -5.3051 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 -7.0321 -4.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -6.5729 -3.2251 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 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 2 0 26 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 38 40 1 0 23 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 22 97 1 0 22 98 1 0 23 99 1 6 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 39123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END