HMDB0063729 RDKit 3D TG(20:0/20:0/17:0) 182181 0 0 0 0 0 0 0 0999 V2000 -4.2828 3.5255 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 2.1882 -2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 1.1026 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 -0.2700 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -0.4887 -3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -0.4367 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -1.5174 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -1.5320 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -1.7375 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.8321 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -0.6688 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 0.6277 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 0.6292 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 2.0171 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 3.0782 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 2.7925 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 3.7746 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 3.7135 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 2.3481 1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 2.1641 3.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 2.3241 4.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 1.7930 3.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 1.5207 3.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 2.4935 4.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6738 3.6251 4.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 4.7179 3.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 5.8643 3.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 5.8463 3.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 7.0028 2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 6.9123 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 6.6846 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 5.4221 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 5.3822 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 4.1432 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 4.2569 -3.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 3.0202 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 3.2461 -5.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 2.0996 -6.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 0.8688 -6.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -0.3151 -6.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 -1.5528 -6.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -1.4118 -7.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -2.7055 -6.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 -2.5347 -7.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 1.6529 5.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 1.4398 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 2.0094 7.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 0.6543 7.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 -0.6790 7.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.6880 6.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -2.1664 5.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 -2.3650 4.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 -1.6833 3.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 -1.9169 2.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -3.3604 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -3.5438 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -5.0229 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 -5.2252 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1142 -6.5696 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 -7.2255 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 -7.4544 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -8.2566 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -8.4541 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -7.1640 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -7.4364 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -6.0620 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 4.2053 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 3.9805 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 3.4207 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 2.1309 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 2.1467 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 1.1914 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 1.2265 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 -1.0235 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -0.3836 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 0.1884 -4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 -1.5248 -3.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 0.5695 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -0.6126 -3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -2.4922 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -1.5126 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -0.5483 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -2.2926 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 -2.6782 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -0.8559 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -2.7846 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -1.9988 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -0.9277 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -0.5778 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 1.4123 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.9003 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -0.0403 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 0.2482 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 1.9780 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 2.2558 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 3.2236 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 4.0463 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 1.7397 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 2.9974 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 3.4374 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 4.7609 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 4.0026 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4481 4.4453 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 1.5568 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1732 2.1414 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 0.5218 4.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 1.2638 3.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 2.8353 5.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 3.2118 3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 3.9215 5.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 7.2624 3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 7.9100 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 6.0794 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 7.8064 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 6.6239 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 7.5812 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 4.5141 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 5.5625 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 6.2516 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 5.5168 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 4.1023 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 3.2426 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 4.4320 -3.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 5.1062 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 2.9723 -3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 2.1143 -3.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 4.1292 -5.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 3.4771 -5.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 2.3423 -7.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 1.8564 -5.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 0.6020 -4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 1.0771 -6.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -0.4820 -6.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -0.0334 -7.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 -2.4324 -7.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -1.7906 -5.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -0.5629 -6.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -1.2414 -8.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -3.5417 -7.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -2.9491 -5.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 -2.8279 -8.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -1.4782 -7.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -3.1155 -6.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 1.2081 8.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 0.4642 8.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -1.1522 8.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -1.3887 7.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -0.2695 6.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -0.2092 5.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -2.5943 5.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 -2.7271 6.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -2.0507 5.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 -3.4716 4.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -0.6036 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -2.1485 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -1.3497 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 -1.4649 2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -3.7824 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -3.9104 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 -3.2128 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 -2.9921 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 -5.6197 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -5.3791 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8120 -4.8737 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 -4.4784 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4191 -7.2968 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0984 -6.5470 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 -6.6114 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 -8.2614 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -6.5590 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -8.1267 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -7.8618 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 -9.2944 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -9.0247 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -9.1067 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -6.7080 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -6.4692 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -8.0447 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -7.9709 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -5.6696 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -6.0978 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -5.3513 1.9579 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 24 45 1 0 45 46 1 0 46 47 2 0 46 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 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 23106 1 0 23107 1 0 24108 1 1 25109 1 0 25110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 44143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 64177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END