HMDB0110250 RDKit 3D TG(i-19:0/a-15:0/a-25:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 6.3298 0.1347 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -0.3786 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 0.5787 -2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 0.6136 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 1.9682 -2.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 2.0639 -2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 3.4980 -2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 3.7786 -2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 5.2492 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 5.7845 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 5.2124 -2.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 5.3414 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 4.7880 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 4.8923 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 4.4521 2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 3.0530 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4364 2.7104 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 1.3072 2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 0.9773 3.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.9605 5.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -0.0064 5.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -0.0316 5.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 1.1345 6.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 0.8579 6.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 0.7750 4.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 1.9121 4.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -0.3440 3.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -0.3721 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 0.2491 2.0877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6432 0.4661 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -0.6282 -0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.6117 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -1.5301 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -2.7255 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -4.0340 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -4.2830 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -4.0633 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -2.6304 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -2.4791 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 -1.0344 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -0.4020 -2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -1.1576 -4.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.5637 -5.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -1.2870 -6.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -1.3338 -7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 0.0594 -7.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 -0.1029 -8.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 1.1369 -8.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 2.1333 -7.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 2.7800 -6.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 1.6070 -6.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -0.3493 2.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 0.2790 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 1.4615 3.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -0.2756 3.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -1.1626 5.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 -2.4471 4.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1923 6.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -4.5292 6.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -4.5294 5.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 -5.9466 5.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 -5.9353 5.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 -5.4703 3.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -5.5134 3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 -4.6376 4.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -4.7539 3.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 -3.1649 3.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -2.7401 2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 0.9503 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 -0.7060 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 0.5862 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 -1.3501 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0462 -0.5450 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 0.1474 -3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 1.4768 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5988 -0.3124 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8485 0.8004 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7499 2.6868 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4024 2.2945 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 1.7803 -3.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.3839 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 3.8436 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 4.1329 -3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 3.2013 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 3.5889 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 5.7648 -3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 5.5241 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 5.6016 -4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 6.9158 -2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 5.7558 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 4.1495 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 6.3885 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 4.7273 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 3.7081 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 5.3038 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 4.2662 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 5.9407 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 4.5370 3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 5.1971 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 2.3117 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 3.0326 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 3.0207 4.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 3.3720 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 1.3172 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.5704 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 1.6113 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 -0.0803 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 0.6921 5.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 2.0049 5.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -0.0996 6.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 -1.0402 5.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 -0.9261 6.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 -0.2187 4.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 2.1072 5.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 1.0992 7.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.6522 6.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -0.0853 6.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -1.4447 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 0.1269 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 1.3071 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 1.0270 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.2481 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -2.3741 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -2.8828 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 -4.3416 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -4.7974 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 -3.8458 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -5.4060 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -4.7211 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -4.3832 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -2.0535 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 -2.2174 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 -3.1270 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 -2.7821 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -0.9197 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 -0.4231 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 0.6334 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 -0.3600 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -2.1938 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -1.1090 -4.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 0.5086 -5.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -0.4972 -4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -0.8312 -7.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -2.3131 -6.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -1.8740 -6.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -1.8470 -8.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 0.5885 -8.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 0.6209 -6.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -0.8093 -7.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.7022 -9.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 0.8843 -9.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 1.6800 -9.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 2.9677 -8.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 2.8252 -7.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 2.3592 -5.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 3.8859 -6.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2863 2.4338 -6.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3304 0.9013 -7.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 1.0857 -6.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 -0.8394 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 0.5790 4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -1.4960 5.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -0.6378 6.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -3.0685 4.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -2.2897 4.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -3.2688 6.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -2.5128 6.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -5.0368 7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -5.1639 5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -3.9004 6.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -4.2147 4.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 -6.3376 6.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 -6.5938 5.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -5.1711 5.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -6.8828 5.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -6.1540 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -4.4471 3.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -6.5729 3.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -5.3248 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 -4.8959 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 -5.0084 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 -3.8049 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 -5.6130 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 -2.9198 4.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -2.6097 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 -3.1406 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -3.0795 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -1.6377 2.3597 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 1 0 32 33 2 0 32 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 49 51 1 0 29 52 1 0 52 53 1 0 53 54 2 0 53 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 65 67 1 0 67 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 28118 1 0 28119 1 0 29120 1 1 30121 1 0 30122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 50154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 1 0 51159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 66181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END