HMDB0065331 RDKit 3D TG(i-21:0/16:0/a-15:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 -2.1389 9.5373 -3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 8.3754 -4.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 7.3804 -2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 6.2763 -3.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 5.1972 -2.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 5.7229 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 4.6078 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 3.9578 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 2.8163 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 2.2176 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 1.0456 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 0.4012 3.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 1.3295 4.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 0.7557 4.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 0.2484 4.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 -0.9000 3.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -1.0909 2.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -1.8550 3.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -2.9603 2.6002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1646 -2.6928 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 -3.6758 0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -3.6094 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -2.7380 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -4.5769 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -4.2836 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -4.9882 -3.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -4.9102 -4.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -5.5657 -4.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 -5.3627 -5.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -3.8780 -6.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -3.3912 -5.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -1.9938 -5.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -0.8670 -4.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.5399 -6.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -0.1912 -7.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 1.0025 -7.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 2.2085 -6.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 3.4723 -6.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 3.5614 -5.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 2.8068 -5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 2.9901 -6.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6873 2.0863 -6.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 2.5814 -8.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 -4.2466 3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -4.3967 3.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -3.6421 4.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -2.6782 5.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -3.8877 5.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -2.8085 6.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -2.6028 7.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -1.4620 8.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -0.1694 7.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 1.0285 8.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2415 8.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 1.4483 7.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 0.4315 6.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -0.8401 7.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 -1.8128 6.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 -3.0473 6.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -1.3131 5.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 -0.9522 5.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 9.1585 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 10.0697 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 10.2185 -4.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 7.8759 -4.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 8.7719 -4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 7.9166 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 6.9714 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 6.7385 -4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 5.7779 -4.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 4.6800 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 4.4483 -3.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 6.4916 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 6.1951 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 5.0335 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 3.8626 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 4.6553 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 3.4753 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 2.0687 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 3.2344 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 1.9125 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 3.0349 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 1.3625 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 0.3134 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -0.4719 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 0.1576 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 1.6758 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 2.2505 3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 1.5236 5.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.0732 5.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -0.0591 5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 1.0932 3.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.9550 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -2.5684 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.7461 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -5.5889 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -4.2431 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -4.3256 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 -3.1528 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -4.6952 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -6.1071 -3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -3.8285 -5.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -5.3544 -5.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -5.4488 -3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -6.6964 -4.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -5.8047 -6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -5.8848 -5.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -3.2865 -6.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -3.8836 -7.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 -4.0931 -4.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -3.6011 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 -1.8340 -5.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 -1.8742 -4.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -0.9648 -3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 0.0649 -4.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 0.4328 -5.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -1.1993 -6.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -0.9990 -7.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 0.1007 -8.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 0.6484 -6.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 1.1744 -8.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 2.0694 -5.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 2.3756 -7.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 3.9054 -7.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 4.2304 -6.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 3.3851 -4.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 4.6757 -5.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4756 1.7185 -5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1898 3.1947 -4.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 4.0254 -6.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4624 2.3924 -7.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 1.0673 -6.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9641 2.0973 -5.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 1.4984 -8.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 2.6062 -8.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 3.2091 -8.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -5.0568 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -4.4250 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -3.9888 4.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -4.8481 6.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -3.2058 6.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 -1.8876 5.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -3.5545 8.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -2.5119 7.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -1.3897 9.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -1.6274 8.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -0.2658 6.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -0.0145 7.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.2478 9.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.9165 7.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 0.5017 9.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 2.2072 9.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 2.3942 7.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 1.7818 8.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 0.2598 5.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 0.9090 6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 -0.6221 7.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -1.3568 8.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.1702 5.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -3.1376 7.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 -2.9944 6.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -3.9796 6.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2755 -2.1400 4.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -0.4497 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 -1.8488 5.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -0.2370 6.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0671 -0.4256 4.7637 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 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 41 43 1 0 19 44 1 0 44 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 58 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 19 93 1 6 20 94 1 0 20 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 42131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END