HMDB0071095 RDKit 3D TG(i-24:0/i-19:0/20:0) 200199 0 0 0 0 0 0 0 0999 V2000 0.0664 -3.1829 -5.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -4.4483 -4.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -4.1059 -4.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -3.2014 -3.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -2.8981 -2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -1.9905 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 -1.6595 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -2.7105 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -3.6385 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -4.5788 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -5.4471 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -6.3456 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -7.2404 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -6.4483 3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 -5.4917 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -4.7275 3.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 -3.7359 3.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -2.6857 2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.8732 3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.8615 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -0.9074 0.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 0.0868 2.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 1.0296 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 1.9574 2.7721 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8981 0.9520 3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 1.1442 4.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 1.5730 5.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 1.8386 5.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 1.6932 7.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 1.9976 8.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 1.0263 8.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 1.1477 9.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 0.2369 8.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 0.9880 7.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 0.2264 7.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 1.1883 6.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 0.6087 5.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 1.8020 4.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 1.4807 3.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 1.0680 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 0.7399 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 0.4492 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.6749 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 1.7895 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 0.9667 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 1.3934 -3.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 1.2669 -4.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 1.7558 -5.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 1.1997 -5.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 -0.2521 -6.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 1.6180 -4.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 2.6374 3.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 3.9371 3.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 4.4233 2.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 4.7741 4.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 5.9446 3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 5.4148 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 6.4967 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 5.8865 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 6.9043 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 6.3027 -1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 7.3828 -2.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 6.9284 -3.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 5.7010 -4.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 5.3666 -5.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 4.1269 -6.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 2.9168 -5.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 1.6935 -6.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 0.5223 -5.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -0.7759 -6.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 -1.0998 -7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -1.8705 -5.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -3.4448 -5.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -2.6703 -4.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -2.4758 -5.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 -5.1459 -5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -4.9795 -4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -3.5330 -5.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -5.0065 -4.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -2.2379 -3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -3.6730 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 -2.3143 -3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -3.8502 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -0.9755 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -2.1951 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -0.9873 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -0.9697 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -2.1687 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -3.2776 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -3.0401 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 -4.2815 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -4.1362 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -5.3222 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -6.0321 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -4.7690 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -5.7865 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -7.0278 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -7.7889 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -7.9637 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -5.8585 3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 -7.1797 3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -4.8283 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 -6.1232 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -5.4960 4.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -4.1900 4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -3.2811 4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -4.3062 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -2.0460 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.1956 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -1.3004 3.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -2.5057 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.6532 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 0.5656 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 2.6203 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.5808 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 0.0094 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 2.5438 6.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 0.8030 7.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 2.0157 9.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 3.0294 7.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.0257 8.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 0.6795 7.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 0.6752 10.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 2.1591 9.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 0.0901 9.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -0.6796 8.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 1.5362 7.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 1.8723 8.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 -0.1425 7.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -0.5824 6.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.8705 6.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 1.8502 5.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -0.1158 4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 0.0955 5.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 2.5523 4.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0168 2.2219 5.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 2.3904 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 0.6853 3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 0.0989 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 1.8164 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 1.6119 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 -0.1126 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.4137 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 0.1940 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 2.4933 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 2.0285 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 2.8744 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 1.6760 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -0.1111 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 0.9405 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 2.4756 -2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 0.8950 -3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 1.9704 -4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 0.2809 -4.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 1.7948 -6.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 2.8711 -5.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 1.7100 -6.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -0.6130 -6.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -0.4985 -6.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -0.8917 -5.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 2.4624 -4.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 0.7957 -4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 2.0143 -5.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 5.1413 5.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 4.1633 4.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 6.4685 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 6.6565 3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 4.9714 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 4.6409 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 7.2968 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 6.9989 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 5.4232 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.0538 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 7.7261 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 7.3270 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 5.4478 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 5.9503 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 7.7260 -3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 8.2508 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5648 6.7966 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 7.7592 -4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 4.8418 -4.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 5.9380 -5.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5253 6.2286 -6.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 5.2806 -5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 4.2431 -7.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 3.8926 -7.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 3.0304 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8249 2.7755 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 1.5452 -7.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 1.8662 -7.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 0.4558 -4.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 0.7460 -4.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 -0.7750 -6.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 -1.0515 -8.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 -2.1370 -6.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 -0.3629 -6.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -1.4175 -4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 -2.6926 -5.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -2.2676 -5.0031 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 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 23112 1 0 23113 1 0 24114 1 6 25115 1 0 25116 1 0 29117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 50158 1 0 50159 1 0 50160 1 0 51161 1 0 51162 1 0 51163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END