HMDB0070983 RDKit 3D TG(i-24:0/17:0/17:0) 185184 0 0 0 0 0 0 0 0999 V2000 9.4381 7.8669 3.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 7.3768 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 8.3037 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 7.8582 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 6.4485 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 6.1357 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 4.8937 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 3.5562 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 3.0531 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 1.5905 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 0.7315 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 0.6769 2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -0.1606 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -0.2039 3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.9440 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -0.9805 3.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -1.6368 3.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -2.2092 2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 -1.6452 4.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 -2.1335 3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 -1.7504 2.6451 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9579 -2.3834 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -3.7006 1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -4.8273 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 -4.8115 2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -6.1909 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 -6.1747 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -5.8830 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -5.7755 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -6.9802 -3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -6.6399 -4.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -5.5795 -5.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -5.2014 -6.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -4.6410 -6.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -4.1507 -7.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -3.6300 -6.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -2.5051 -5.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -1.9549 -5.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -3.0882 -4.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -3.6859 -3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -4.8311 -2.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.9037 -3.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -7.1315 -3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -8.0675 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -7.7772 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -7.3896 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -8.3661 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -5.9715 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 -0.3345 2.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5385 0.2860 2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 -0.4210 2.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7332 1.7702 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1875 2.0198 2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6696 3.4063 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0683 3.9260 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6706 5.2415 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1266 5.8339 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 6.4419 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 5.6436 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 6.3842 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 5.5994 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 5.5441 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 4.7963 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 4.9277 3.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 4.2394 4.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 2.7496 4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 2.0760 4.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9857 8.2946 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1370 7.0688 3.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0495 8.6586 3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8452 7.2686 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 6.3481 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 9.3072 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 8.3604 3.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 8.5843 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 7.8779 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 5.7499 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 6.5138 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 6.9903 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 6.2071 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 4.9203 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 4.9091 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 3.4272 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 2.8377 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 3.5680 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 3.0000 2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 1.2277 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 1.6820 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 0.9740 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -0.3406 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 0.1861 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 1.6676 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -1.1967 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 0.2401 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -0.7228 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 0.8002 3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 -1.9637 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -0.4720 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.7282 4.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 -0.0697 4.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5953 -3.2513 3.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -1.7609 4.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -2.0718 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 -1.8227 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 -1.9990 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -6.9607 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 -6.3019 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -7.2124 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -5.4906 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -4.9971 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -6.7360 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -4.9192 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 -5.4924 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 -7.8551 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -7.2668 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -6.5115 -4.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -7.5918 -4.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -4.6376 -4.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 -6.0113 -5.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 -6.0677 -7.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 -4.4213 -6.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -3.8718 -5.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 -5.4348 -5.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -3.2747 -7.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -4.9344 -8.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -4.4490 -6.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -3.1955 -7.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -2.6913 -5.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -1.6106 -6.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -1.2466 -4.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -1.4363 -6.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.6753 -4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 -3.7796 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -2.9143 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -4.0660 -3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -4.3594 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -5.1568 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 -5.4874 -4.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -6.1784 -4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 -6.8016 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -7.7155 -4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -8.3468 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -9.1186 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -8.7488 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -7.0704 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -7.4332 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9561 -8.3657 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 -9.3951 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 -8.0188 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -5.2878 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 -5.6765 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -5.7150 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 2.1348 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 2.2415 3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6460 1.3878 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7507 1.6455 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4542 4.1037 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7629 3.3685 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0011 3.8616 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3555 3.1934 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7192 5.9473 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7679 5.0173 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8565 6.6330 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2272 5.0584 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5792 6.6223 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7820 7.4979 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 5.6752 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 4.6836 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 6.4479 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 7.4251 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 4.5417 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 5.9409 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 6.5669 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2453 4.9064 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 3.7314 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 5.1800 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 6.0362 3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 4.7360 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 4.6702 4.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 4.4447 5.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 2.6559 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 2.2965 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 1.5730 5.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 1.2461 3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 2.8050 4.2720 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 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 21 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 65 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 20101 1 0 20102 1 0 21103 1 1 22104 1 0 22105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 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 64178 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