HMDB0070462 RDKit 3D TG(i-24:0/a-21:0/16:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 -2.6662 4.0134 -9.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 2.7783 -8.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 2.5385 -7.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 1.2695 -7.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 0.9637 -6.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -0.2251 -5.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 -0.4936 -4.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 -0.7272 -4.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -1.0560 -3.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 0.0919 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 -0.3925 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 0.4999 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 1.0204 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 1.9030 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 3.1339 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 4.0226 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 4.9422 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 3.9554 -2.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 4.8543 -2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 4.8173 -1.4793 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8786 6.0685 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 6.0510 -0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 6.9857 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 7.8957 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 6.9660 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 5.8790 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 5.9605 3.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 5.0400 4.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 3.5487 4.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 2.9460 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 1.4895 5.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.5691 4.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -0.8940 5.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -1.2677 6.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -1.3054 7.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -2.4320 7.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -3.7355 7.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -5.0242 7.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -5.3183 8.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -4.7904 7.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -5.3591 6.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -5.3081 5.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 -3.9826 4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -3.2623 4.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 -4.0927 4.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4955 -4.3989 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -3.1659 4.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 3.6682 -1.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 2.8764 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 3.2420 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 1.6559 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 0.8193 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 0.2674 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -0.5989 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -1.1612 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -1.9583 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -3.1025 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -3.9084 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -5.0205 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -4.5090 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -3.5508 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -4.1601 -2.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -3.1437 -3.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -2.6566 -3.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -1.6156 -4.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 -1.2457 -4.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.2316 -5.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 1.0826 -5.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 -0.6949 -6.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -1.9039 -6.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 3.7853 -10.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 4.5663 -9.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 4.6885 -9.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 2.8492 -8.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 1.8972 -9.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 2.2809 -8.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 3.3834 -7.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.4717 -7.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 1.5878 -6.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.0504 -6.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 1.8667 -5.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -0.2660 -4.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -1.1734 -5.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 0.3293 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -1.3928 -3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.0376 -5.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -1.6727 -5.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 -1.9643 -3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -1.1666 -3.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 0.9822 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 0.2186 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 -0.8005 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 -1.3744 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4530 -0.0820 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 1.3551 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 1.4933 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 0.1221 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 2.3254 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 1.3712 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5977 2.7996 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 3.6965 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 5.8921 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 4.7532 -3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 4.9267 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 6.9299 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 6.1474 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 7.9317 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 6.9607 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 4.9007 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 5.9511 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 6.0115 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 7.0182 3.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 5.2525 5.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 5.2129 4.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 3.3308 3.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 3.1500 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 3.4220 6.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 3.3199 5.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 1.2093 6.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 1.2400 5.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 0.6934 5.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 0.7490 3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 -0.9428 4.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -1.5196 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -2.2627 6.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -0.5774 7.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -0.3774 7.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -1.4949 8.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -2.2922 6.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -2.2688 7.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 -3.8000 6.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -3.6944 8.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -5.8274 7.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -5.2049 6.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -6.4738 8.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -5.1564 9.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 -5.0456 8.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -3.6701 7.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -4.9578 6.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -6.4642 7.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -5.8912 5.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -5.8806 4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -4.1700 3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -3.3446 5.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -2.9517 5.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -2.3626 4.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 -4.9966 4.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 -4.7341 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -3.4303 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -5.1672 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2873 -2.7841 5.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 -3.7067 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 -2.2932 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 1.9873 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 1.0157 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 1.4041 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 0.0085 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 1.0879 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.3349 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -0.0245 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -1.4375 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -1.8070 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -0.2939 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -2.4084 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -1.3371 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -3.8012 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -2.6635 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.3518 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -4.4127 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -5.7347 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -5.5687 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -5.4221 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -4.0804 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -2.6709 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -3.1569 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -4.5292 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -4.9974 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -2.3432 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 -3.7131 -4.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -3.4761 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 -2.0626 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -0.8019 -4.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -2.1266 -5.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -0.7868 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 -2.1642 -4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 -0.0212 -4.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 1.9241 -4.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 1.0862 -4.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 1.2310 -6.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7877 -0.8153 -7.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2525 0.1354 -6.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -2.0462 -5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -2.7936 -6.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3365 -1.8537 -7.2296 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 1 0 23 24 2 0 23 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 20 48 1 0 48 49 1 0 49 50 2 0 49 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 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 67 68 1 0 67 69 1 0 69 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 19102 1 0 19103 1 0 20104 1 1 21105 1 0 21106 1 0 25107 1 0 25108 1 0 26109 1 0 26110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 46148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 47153 1 0 51154 1 0 51155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 68187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END