HMDB0110531 RDKit 3D TG(i-19:0/a-17:0/i-22:0)[rac] 185184 0 0 0 0 0 0 0 0999 V2000 -4.7621 -1.1805 -9.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 -0.6297 -8.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -0.3001 -6.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 0.7421 -7.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 0.0813 -5.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 1.2853 -5.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 1.4927 -4.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 2.6952 -4.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 3.1632 -3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 2.3310 -3.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.0188 -2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.1469 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -0.1549 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -0.7988 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 0.0942 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -0.3720 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -1.6138 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 -2.2667 2.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -2.1730 2.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -3.3681 3.6263 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8128 -3.3968 5.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -2.5596 5.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -2.5141 6.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 -3.3021 5.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.5327 7.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -0.2533 6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 0.8238 7.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 2.1043 6.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 2.3030 5.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 1.5057 4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 1.9647 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 3.3903 2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 3.7332 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 5.1680 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 5.4102 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 6.8452 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 7.0349 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 8.4147 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 8.6281 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 8.4395 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 8.6190 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 7.6524 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 6.2247 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 5.2457 -2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 6.0254 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -4.3701 2.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -4.4740 1.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -5.2911 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -6.0249 0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -5.3090 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -3.9712 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -3.6984 -2.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 -4.3044 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -5.7769 -3.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -6.1895 -3.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -5.7005 -2.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 -6.1134 -3.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 -5.7323 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 -6.0902 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -5.4632 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 -5.8794 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -7.3498 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -7.9222 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 -7.3571 2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 -8.0389 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -7.4246 2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -7.5860 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 -2.1677 -9.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 -0.4741 -9.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7596 -1.4323 -8.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 0.3407 -8.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -1.3531 -7.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 -1.2334 -6.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 1.7736 -7.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 0.4949 -8.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4513 0.6029 -6.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 -0.7594 -5.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 0.3327 -4.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 1.2344 -6.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 2.2151 -5.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 1.5176 -3.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 0.5711 -4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 2.6224 -5.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 3.5491 -4.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 3.3936 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 4.2434 -3.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.0862 -4.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 2.9200 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 0.2375 -3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 0.6269 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 1.5244 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 1.9436 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -0.0345 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -0.8315 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -1.7569 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.0235 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 0.3944 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.0546 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 0.4390 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -0.4156 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -3.7501 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -3.2032 5.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 -4.4548 5.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -1.8849 7.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -1.3018 8.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -0.5930 5.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 -0.0002 5.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 0.4299 7.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 0.9301 8.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 2.5350 6.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 2.8599 7.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 3.4177 5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 2.2426 6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 0.4603 4.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 1.3648 3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 1.8028 3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.2561 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 4.0468 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 3.5300 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 2.9946 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 3.6572 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 5.8227 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 5.3185 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 4.6791 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 5.3266 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 7.5659 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 7.0078 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 6.6670 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 6.3383 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 9.2173 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 8.5914 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 7.9835 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 9.6694 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 7.4523 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 9.2695 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 9.6555 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 8.5326 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 7.7043 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 7.8179 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 6.0650 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 5.1870 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 5.4800 -3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 4.2173 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 6.2092 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1422 5.0046 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5209 6.7619 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 -4.0193 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -5.3741 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -6.1519 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -5.4860 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -3.6480 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -3.2220 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -2.5550 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -3.8070 -3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -3.8721 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -3.8895 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -6.1784 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -6.2190 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -5.7703 -4.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -7.2774 -3.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -4.6334 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -6.2055 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 -7.2254 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -5.6782 -4.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -4.5975 -2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 -6.0633 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -7.2115 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -5.7795 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 -4.3505 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -5.5045 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -5.2996 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 -5.5784 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -7.5284 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 -7.8926 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -7.8921 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -9.0217 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -7.4974 3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -6.2716 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -9.1233 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -7.4920 3.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -6.3510 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -7.8960 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -8.1779 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -6.4933 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -7.7578 0.3452 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 2 0 17 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 43 45 1 0 20 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 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 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 20101 1 1 21102 1 0 21103 1 0 25104 1 0 25105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 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 44141 1 0 44142 1 0 44143 1 0 45144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 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