HMDB0114877 RDKit 3D PA(18:0/16:1(9Z)) 117116 0 0 0 0 0 0 0 0999 V2000 13.2561 4.7618 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5009 3.2512 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4614 2.7249 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6901 1.2559 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7230 0.3907 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2814 0.5409 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0963 0.2272 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3643 -0.7191 -2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5631 -1.6871 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3922 -1.7764 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5033 -3.0232 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 -2.9479 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 -1.7883 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -1.8570 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -0.7518 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 -0.7895 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.6368 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 0.2140 1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.1874 1.2011 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3363 1.4731 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 1.4924 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 0.6053 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -0.2899 -1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 0.7197 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -0.2065 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -0.1144 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -0.4803 -2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 -0.3799 -3.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6202 -1.2906 -2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0272 -1.2240 -3.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6546 0.1262 -2.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7541 0.6791 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5760 -0.1811 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9831 -0.3562 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7675 -1.2121 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8349 -0.6285 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4722 0.7227 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8896 0.7261 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4813 2.1286 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4573 2.6157 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -0.0380 2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 -1.2436 3.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -1.5423 4.3125 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1231 -0.3547 5.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -1.9135 3.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 -2.9064 5.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3558 5.2292 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2891 4.9872 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0649 5.1245 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4732 3.0924 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7035 2.8463 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3351 3.2116 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5688 3.0760 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7034 1.0503 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7965 0.9998 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0676 -0.6374 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7079 0.7246 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1960 1.7140 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5675 0.2835 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 0.8785 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3769 -0.7650 -3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7181 -2.7526 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4840 -1.5316 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 -0.9607 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2977 -1.9995 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0643 -3.8466 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 -3.1859 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6141 -3.8754 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1983 -3.0579 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 -1.9213 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -0.8133 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 -1.9023 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -2.8281 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 0.2083 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 -0.8035 3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 -0.6677 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 1.6812 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3237 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.7774 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 0.5299 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 -1.2717 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 0.0041 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 -0.7509 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 0.9424 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 0.0935 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -1.5527 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0949 0.6614 -3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6869 -0.6816 -4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 -0.9833 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 -2.3512 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0095 -1.5451 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6094 -2.0052 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6594 0.1294 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0530 0.8443 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2967 1.6529 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7535 0.7911 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1106 -1.1495 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6045 0.3995 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0573 -0.7938 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5011 0.6330 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2044 -2.1856 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7570 -1.5065 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4169 -1.2915 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8166 -0.5524 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4751 1.0356 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9018 1.5060 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0012 0.3906 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5388 0.0914 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4976 2.1164 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8296 2.8067 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2930 1.7437 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4269 3.1182 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6164 3.3583 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.7769 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 0.0328 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -2.7487 3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -3.4516 4.4951 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 2 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 2 0 16 18 1 0 18 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 27 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 39 40 1 0 19 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 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 0 6 59 1 0 7 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 19 76 1 6 20 77 1 0 20 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 45116 1 0 46117 1 0 M END