HMDB0069801 RDKit 3D TG(i-24:0/a-13:0/20:0)[rac] 182181 0 0 0 0 0 0 0 0999 V2000 -6.1036 1.8761 9.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 0.8364 8.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 1.5323 7.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 0.5752 6.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9548 -0.0795 6.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -1.0204 5.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 -1.7364 4.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 -2.6450 3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 -3.3697 2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 -4.2821 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -3.5070 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -2.6303 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -1.8853 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -0.8763 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.4024 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 0.3227 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 1.6880 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 2.6074 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 3.9426 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 4.6550 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 5.5667 2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 4.3815 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 5.1366 2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 4.6660 2.7004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4922 5.2962 3.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 4.8788 3.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 3.5753 3.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 2.6479 3.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 3.3278 3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 1.9717 3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 0.8404 4.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -0.4354 3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -1.6893 4.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -2.8835 3.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -4.2013 4.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -5.3369 3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -5.4021 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -6.4426 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 -6.0930 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -4.6752 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -4.5137 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 -3.0250 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -2.7165 -2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.2806 -2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -0.7018 -3.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -1.3571 -4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -0.6919 -4.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 0.7695 -5.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 1.3287 -5.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 2.8049 -5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8004 1.2089 -4.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 5.0053 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 4.0356 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 2.7994 0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 4.4561 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 4.1850 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 4.9236 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 4.6894 -2.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 5.0517 -4.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 4.5833 -5.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 3.0705 -5.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 2.4637 -5.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 1.0015 -6.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 0.5722 -6.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 0.0930 -4.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 0.2282 -4.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 2.7453 9.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 2.1285 10.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0200 1.5162 10.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 0.0036 9.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 0.5115 8.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 1.8758 8.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 2.3672 7.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -0.1933 7.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.1383 6.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 0.6984 5.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7268 -0.5693 6.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -1.7775 5.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -0.4598 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 -2.2619 4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 -0.9378 3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 -3.4375 3.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -2.0827 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -2.7033 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 -4.0299 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -4.7874 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 -5.0645 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -4.2535 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 -2.8881 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -3.3982 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -2.1311 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -2.6668 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -1.4583 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 -1.3478 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -0.5971 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 1.0449 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 1.0327 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 0.0554 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -0.4504 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 1.5508 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 2.1008 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 2.7483 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6105 2.1652 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 4.5679 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4986 3.8076 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 5.0307 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 6.2195 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 3.5374 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 5.0970 4.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 6.4023 3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 4.0484 3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 3.6082 4.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 1.7480 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.9756 3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.9721 5.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 0.7770 4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -0.5739 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 -0.3464 3.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -1.8006 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -1.6928 5.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -2.8021 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.7460 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -4.3894 4.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 -4.2286 5.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -6.3009 3.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 -5.1847 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -4.4300 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -5.7410 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -6.5372 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -7.4109 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -6.7837 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -6.1974 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -4.4986 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -3.9221 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -5.0915 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -4.7885 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -2.4576 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -2.7764 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -2.9840 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -3.4096 -3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 -1.0544 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -0.6927 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 0.3867 -3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 -0.7066 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -1.1716 -5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -2.4483 -4.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.7132 -3.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 -1.2014 -5.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 1.3584 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 0.8151 -5.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 0.7673 -6.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8494 3.1700 -5.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1321 2.9711 -6.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5550 3.3971 -4.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 0.3491 -4.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4559 2.1059 -4.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1941 1.0874 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 3.8296 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 5.5097 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 3.0589 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 4.3287 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 4.5277 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 5.9958 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 3.5851 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 5.1717 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 4.8094 -4.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 6.1976 -4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 4.9002 -6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 4.9843 -4.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 2.7666 -5.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 2.6424 -4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 2.9373 -6.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 2.6155 -5.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 0.7572 -6.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 0.4771 -6.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 1.2908 -7.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -0.4513 -7.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 0.0396 -4.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -0.9721 -5.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 0.6468 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 0.6944 -4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.8115 -3.7661 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 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 24 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 63 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 45143 1 0 45144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 48149 1 0 48150 1 0 49151 1 0 50152 1 0 50153 1 0 50154 1 0 51155 1 0 51156 1 0 51157 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 64175 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