HMDB0110719 RDKit 3D TG(i-19:0/19:0/i-20:0) 185184 0 0 0 0 0 0 0 0999 V2000 4.2193 4.2868 6.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 3.8568 5.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 4.1388 4.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 5.6129 3.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 5.7765 2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 7.2050 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 8.0982 2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 7.8574 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 7.9388 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 7.8005 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 6.6295 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 5.2787 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 4.6208 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 3.1894 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 3.0404 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 1.5441 -2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 1.3567 -3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 -0.0413 -4.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -1.0298 -3.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -0.6758 -2.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -2.3797 -3.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -3.4123 -3.1193 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0815 -4.3791 -2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -5.3906 -1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -6.3484 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -6.2451 -0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -7.5000 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 -7.1965 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -5.9568 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -5.4812 2.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -5.0720 3.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -3.9271 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -3.4775 2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -2.3244 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.8087 2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -0.6698 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -0.1131 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -0.8439 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 -2.1259 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 -2.4936 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -3.8077 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 -4.9369 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 -5.1842 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -6.3440 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8830 -5.6146 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -4.2245 -4.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -3.4715 -4.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 -2.8975 -4.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -3.0969 -3.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 -2.0979 -5.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 -1.8879 -4.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 -1.0627 -5.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 0.3122 -5.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 1.3972 -4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 1.1551 -3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 2.3714 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 2.0964 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 0.9270 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 0.7036 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 1.8753 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.6140 2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 0.4269 3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 0.6904 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.4788 4.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -0.1097 5.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -1.1999 6.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 1.1739 6.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 5.3961 6.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 3.9257 7.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 3.8077 6.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 2.7525 5.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 4.2767 6.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 3.6470 3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 3.7205 3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 6.1835 4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 6.0041 4.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 5.3468 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 5.1276 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 7.3205 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 7.5564 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 8.1056 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 9.1531 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 6.9363 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 8.6931 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 7.3631 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 9.0274 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 8.7746 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 7.8828 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 6.8879 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 6.5431 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 4.5981 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 5.2220 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 4.5225 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 5.1969 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 2.5789 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 2.8389 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 3.5913 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 3.3997 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 1.2527 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 0.9509 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 1.6770 -3.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 1.9885 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 -0.1619 -5.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 -0.3748 -3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -3.0194 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -4.8979 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 -3.8859 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -8.3737 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -7.7028 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -8.0514 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -7.0706 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -6.2592 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -5.2042 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 -6.3126 3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -4.6437 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 -5.9325 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 -4.6862 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -3.0593 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -4.3156 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.2981 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -3.1436 3.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -1.5317 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -2.6676 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -1.3679 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -2.6207 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -0.8743 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 0.1460 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 0.8606 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 0.3557 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6254 -0.9169 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 -0.1357 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -2.9971 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 -2.1487 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1847 -2.6315 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9015 -1.6965 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6212 -4.0596 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6532 -3.7367 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 -5.8597 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 -4.8513 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -4.2711 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 -6.8641 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 -7.0429 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -5.9961 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 -5.0028 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 -6.7043 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -5.5888 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -5.0200 -3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -4.6800 -4.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 -1.1763 -5.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -2.7410 -6.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4295 -2.9453 -4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 -1.6832 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 -0.9994 -4.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3827 -1.6508 -5.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4567 0.6402 -6.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 0.3719 -6.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 2.3146 -5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4339 1.6873 -4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8317 0.3567 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 0.7676 -3.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 3.1784 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 2.5841 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 1.8264 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 2.9984 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 -0.0060 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 1.1899 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 0.4695 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 -0.2098 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 2.2280 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 2.7279 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 2.5109 3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 1.4951 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -0.5145 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 0.2613 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 1.6132 4.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 0.8740 3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 -0.5776 5.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -1.3855 4.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5245 0.0776 4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 -1.8993 5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8777 -0.7004 7.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 -1.6750 6.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 2.0755 5.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5353 1.2549 6.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 1.1293 6.8074 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 22 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 3 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 17101 1 0 17102 1 0 18103 1 0 18104 1 0 22105 1 1 23106 1 0 23107 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