HMDB0067525 RDKit 3D TG(i-21:0/a-25:0/i-12:0)[rac] 185184 0 0 0 0 0 0 0 0999 V2000 3.1935 -1.9951 7.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -1.6361 7.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 -0.3086 6.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -0.4440 5.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -0.0829 5.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 1.2304 5.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3572 1.4203 4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 2.6729 3.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 3.9532 4.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 5.1589 3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 5.2348 2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 6.3735 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 6.5343 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 5.1926 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 5.2060 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 3.7843 -2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 3.0796 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 1.6460 -2.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 0.6057 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 0.3513 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 1.1768 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 0.4893 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.4106 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 2.6758 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 2.3540 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 1.2045 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 3.2119 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 2.9782 -0.9325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3205 3.7912 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 3.3702 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 3.8030 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 4.6627 -0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6464 3.3018 -2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0096 3.7473 -2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 3.2544 -3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0668 1.7433 -3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1516 1.3044 -4.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2108 -0.1647 -4.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4354 -0.9970 -3.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4839 -2.4820 -3.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6836 -3.2711 -2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 -4.7434 -2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6201 -5.4430 -3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3305 -5.1899 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1852 -5.8881 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 -5.7917 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -4.5233 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 -3.3822 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 -2.1597 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 -1.0944 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 0.1921 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 -1.6840 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 2.6522 -2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 1.3941 -2.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 0.7502 -3.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 1.2545 -4.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -0.6436 -3.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -1.1049 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.4670 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 -2.7952 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.1307 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -4.4535 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.4813 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -4.8208 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -4.9067 4.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -5.2553 5.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -3.5311 4.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -2.7914 7.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -2.4320 8.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.1203 7.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -1.5812 8.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -2.4566 6.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 0.4622 7.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 -0.7210 4.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -1.2134 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 0.5417 5.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6323 -0.0750 6.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -0.8903 5.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 2.0266 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 1.1948 4.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1079 1.3567 5.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6074 0.5091 3.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8142 2.6006 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5516 2.5991 3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 3.9940 5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 4.0222 4.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6654 5.1346 3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4869 6.0387 4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 4.2837 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 5.2676 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 7.3109 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9328 6.1838 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 6.7943 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 7.3285 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 4.8959 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 4.4656 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 5.9177 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 5.5300 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 4.0447 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 3.2489 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 3.5750 -3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 3.2199 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 1.3167 -3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 1.5520 -3.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 -0.4005 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 0.3558 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 0.1789 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -0.7101 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 2.1923 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 1.1993 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -0.4090 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 0.3810 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 0.8999 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 1.6274 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 3.2739 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 3.3171 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 1.9108 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 4.8460 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 3.7578 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 2.1837 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 3.6941 -3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 3.4281 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0230 4.8572 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0643 3.5608 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8587 3.7382 -4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1317 1.2570 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0849 1.4699 -3.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9162 1.7884 -5.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1213 1.6755 -3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9302 -0.4613 -5.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2048 -0.4681 -4.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3097 -0.7119 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5358 -0.8455 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5270 -2.6695 -4.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3672 -2.6068 -4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9360 -2.9893 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6718 -2.9314 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7392 -5.0355 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8780 -5.1574 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4091 -5.2335 -4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7929 -6.5335 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4926 -5.6672 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 -4.1329 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -7.0167 -2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0686 -5.6756 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -6.5546 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 -6.1741 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 -4.7138 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 -4.2291 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 -2.9944 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 -3.6024 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -2.4263 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -1.7761 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -0.9493 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 0.0131 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 0.9624 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 0.5442 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 -0.8624 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -2.4054 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 -2.1474 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 3.4446 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 2.6680 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -1.2592 -4.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -0.5141 -3.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 -0.3234 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.1798 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -3.2352 -2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -2.5086 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -2.8257 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -1.9716 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.2042 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -4.9440 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -3.8173 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -5.5014 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 -5.2664 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -3.4908 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -5.7734 3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -4.0108 3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -5.6012 3.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -4.6465 6.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -6.3103 5.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -4.9377 5.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 -3.3976 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -2.7621 4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -3.4607 4.8973 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 3 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 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 28 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 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 65 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 4 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 19105 1 0 19106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 24115 1 0 24116 1 0 28117 1 1 29118 1 0 29119 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 46147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 49152 1 0 49153 1 0 50154 1 0 51155 1 0 51156 1 0 51157 1 0 52158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 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 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END