HMDB0110241 RDKit 3D TG(19:0/15:0/22:0) 179178 0 0 0 0 0 0 0 0999 V2000 3.6528 -4.6878 -4.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -4.3337 -3.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -2.8266 -3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -2.4350 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.8358 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -2.1738 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -0.6823 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -0.1324 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -0.7563 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 -0.4770 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -1.2131 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.7615 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -1.7220 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -1.7382 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 -2.6477 2.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 -4.0691 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 -4.9403 2.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0989 -5.0841 4.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -5.8233 4.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 -5.9667 5.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -4.6478 6.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -4.0692 5.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -2.8340 5.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -4.8754 5.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -4.6369 4.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -4.0032 3.2828 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7853 -2.5334 3.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -1.8865 4.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -0.5068 4.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 0.1091 3.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 0.3528 5.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 0.1378 4.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 1.0473 5.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.5165 5.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 3.4847 5.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 4.9253 5.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 5.5288 4.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 4.9824 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 5.7545 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 7.1949 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 7.8821 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 7.8626 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 8.5337 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 8.4561 -2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 9.0086 -3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 8.3608 -4.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 6.9615 -4.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 5.9215 -3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -4.6427 2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -5.1587 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -5.0284 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -5.8411 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -4.9068 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -5.7412 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -5.0676 -3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -3.9526 -3.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -4.1986 -4.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -2.9317 -5.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 -3.0600 -6.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -1.8275 -7.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -0.5548 -6.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 -0.3484 -6.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -0.4193 -6.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -0.1688 -6.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 1.1637 -5.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -4.0217 -5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -4.5788 -5.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -5.7549 -4.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -4.7080 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -4.8224 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 -2.4430 -3.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 -2.4019 -3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -3.0126 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -1.3589 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 -3.9280 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -2.5754 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -2.5422 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -2.4940 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -0.3422 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -0.3516 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 0.9509 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -0.4269 -3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 -0.2896 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.8203 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 0.6285 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.7367 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -2.2888 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -0.9772 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -0.8038 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 0.2551 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 -2.7272 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8937 -1.4398 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 -0.7246 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 -2.2194 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4611 -2.6338 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -2.2763 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -4.3973 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 -4.0561 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4952 -4.4619 2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5735 -5.9254 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8514 -5.7693 4.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 -4.1469 4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -5.2762 3.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 -6.8470 4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 -6.5866 5.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 -6.4370 6.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -3.8796 6.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -4.8160 7.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 -5.6300 4.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 -4.0119 5.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -4.1772 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -2.1237 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 -2.1187 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.4026 5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 0.0199 6.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.1995 3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -0.9105 5.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 0.8429 5.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 0.9376 6.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 2.5108 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 2.7318 5.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 3.1880 5.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 3.2599 6.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 5.5239 6.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 5.1941 6.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 5.4813 3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 6.6558 4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 3.9805 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 4.7775 3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 5.2916 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 5.6780 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 7.2454 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 7.7760 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 8.9635 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 7.4425 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 6.8350 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 8.4506 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 8.0367 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 9.6199 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 9.1481 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 7.4633 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 9.0478 -3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 10.0857 -3.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 8.9738 -5.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 8.4775 -4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 6.6370 -5.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 6.9685 -5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 6.1878 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 5.6794 -3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 4.9268 -4.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -6.3576 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -6.6312 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -4.1425 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -4.4877 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -6.3506 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3909 -6.5287 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -5.8865 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -4.8117 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 -3.6521 -4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -3.0169 -3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -4.4676 -4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 -5.0514 -5.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 -2.1156 -4.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 -2.7516 -6.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -3.3258 -6.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -3.8905 -7.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -2.1050 -8.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.7786 -8.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 0.2625 -7.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -0.2574 -6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -1.1428 -5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 0.6132 -5.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -1.3772 -7.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 0.3863 -7.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -0.2166 -6.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -0.9395 -5.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 1.5950 -5.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 1.9045 -5.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.0730 -4.2988 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 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 2 0 29 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 47 48 1 0 26 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 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 0 25110 1 0 26111 1 6 27112 1 0 27113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 48150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END