HMDB0110534 RDKit 3D TG(19:0/a-17:0/i-22:0)[rac] 185184 0 0 0 0 0 0 0 0999 V2000 -2.1932 -5.8666 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -4.9950 -1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -3.5909 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -2.7876 -2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 -1.3824 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -0.6412 -2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 0.7814 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 1.4995 -2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 2.9067 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 2.7933 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 4.0130 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 5.1797 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 6.3504 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 5.8252 2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 6.7811 3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 6.0428 4.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 5.9136 5.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 5.0994 6.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 3.6388 6.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 3.1620 5.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 2.8255 7.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 1.4471 7.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 0.7872 6.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2376 1.2878 6.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 0.9528 5.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 1.2772 4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 2.0116 3.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 0.7596 3.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 1.6337 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 1.9277 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 2.9417 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 3.2497 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 2.0006 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 2.2472 -2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 1.1466 -3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 0.7652 -4.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 0.2860 -3.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -0.9617 -2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 -1.0486 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -2.4323 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5205 -2.5316 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -1.5150 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6150 -1.7566 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3011 -0.8081 2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7603 -1.1630 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5597 -0.2537 3.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1049 -0.2730 4.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6417 1.1543 2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 1.0695 4.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 0.0350 4.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.1325 4.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 0.1586 2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 0.2820 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 0.3961 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 -0.7825 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 -0.4142 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 -1.3968 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -1.7461 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 -2.7356 -3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -3.1635 -4.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -3.8502 -3.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 -4.3233 -4.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -3.1981 -5.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -3.6267 -6.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -4.2371 -5.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -4.5936 -7.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -3.9250 -8.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -6.8939 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -5.4302 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -5.8418 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -5.0152 -2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -5.4304 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -3.6436 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -3.0919 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -2.6801 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -3.2688 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -1.4901 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -0.8646 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.1629 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -0.5933 -3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 0.6505 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 1.3212 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.9251 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.6335 -3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 3.5874 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 3.2867 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 2.0638 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 2.2834 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 3.7292 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 4.2974 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 5.5568 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 4.9029 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 7.1439 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 6.7072 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 5.0621 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 5.2653 2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 7.6781 3.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 7.0378 3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 6.7501 5.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 5.1223 4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 6.9899 5.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 5.7169 4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 5.4355 7.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 5.1927 6.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 1.1109 8.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 0.9874 7.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -0.2853 6.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 1.0638 7.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 2.4492 6.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -0.2363 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 0.5292 4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 2.6202 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 1.1236 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 2.3170 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 1.0337 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 2.5385 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 3.8279 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 3.6150 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 4.0123 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 1.1439 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 1.7974 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 3.1561 -3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 2.5375 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 1.3190 -4.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 0.1909 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 0.0280 -5.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 1.6916 -4.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 1.1382 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2248 0.2535 -4.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 -1.8807 -3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6879 -1.1136 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.9429 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -0.3545 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 -3.1466 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1891 -2.7070 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -2.4049 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 -3.5236 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -1.7067 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 -0.4811 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7671 -2.7965 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 -1.7356 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1291 0.2390 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8951 -0.9040 3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2525 -1.1548 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8712 -2.1938 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6058 -0.6560 3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0128 -0.1650 4.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4868 -1.1835 5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5786 0.6081 5.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4914 1.8800 3.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8626 1.3640 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6253 1.3871 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 1.0750 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -0.7323 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.2512 3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -0.5038 3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 0.4455 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 1.3239 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -1.7343 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.8183 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -0.0479 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 0.5502 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 -0.9924 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -2.3390 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 -2.2442 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -0.8222 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -3.6043 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 -2.2331 -3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -2.3365 -4.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -3.9335 -4.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -3.1993 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 -4.7180 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -4.7976 -3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -5.1466 -5.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 -2.8102 -5.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -2.4440 -4.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -2.7307 -6.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 -5.1521 -6.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -4.4356 -4.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -3.5576 -5.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -5.5072 -6.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -4.7717 -8.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -4.1181 -7.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -4.1937 -9.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 -2.8060 -8.1075 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 23 49 1 0 49 50 1 0 50 51 2 0 50 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 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 22105 1 0 22106 1 0 23107 1 1 24108 1 0 24109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 45144 1 0 45145 1 0 46146 1 0 47147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 48152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 65178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END