HMDB0066861 RDKit 3D TG(i-21:0/18:0/22:0) 194193 0 0 0 0 0 0 0 0999 V2000 -5.8061 3.6979 -4.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 2.9654 -4.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 3.7372 -4.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 3.0490 -4.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 1.6860 -5.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 1.7493 -6.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 0.5076 -7.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -0.2119 -7.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -0.6212 -6.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 0.3890 -6.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -0.2169 -4.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 0.6580 -4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -0.2220 -3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 0.3969 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -0.5641 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 -1.9282 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -2.8029 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -4.1828 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9162 -5.1957 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 -5.4540 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -5.8635 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -6.1842 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -6.4307 2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -6.2621 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -6.6317 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -6.5866 0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3774 -7.4201 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -6.8465 -1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -5.7070 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -5.1042 -1.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -5.0785 -3.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -4.3283 -2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -3.2845 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -2.6838 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -1.6631 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.4036 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 0.3807 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 0.6708 2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 1.4630 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 1.6004 2.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 2.4018 2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 2.5923 3.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 1.2864 4.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 1.6372 5.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2209 0.4567 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2106 -0.4953 6.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9622 -1.6683 7.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -2.6221 8.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -3.2087 7.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -2.0259 9.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -5.3056 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -4.8738 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -5.6973 2.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -3.5388 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -2.9629 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 -1.6940 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -0.4260 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -0.2405 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 1.0583 2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 2.2727 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 3.4673 1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 4.7699 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 4.7473 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 6.0210 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 6.3144 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 7.6062 -2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 8.0548 -2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 8.3175 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 9.3946 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 10.7195 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 3.0956 -3.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0056 3.6827 -5.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 4.7312 -4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 2.8265 -3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 2.0143 -4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 3.8194 -5.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 4.7850 -4.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 3.7118 -5.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 2.9674 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 1.1035 -4.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 1.0868 -4.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 2.2804 -7.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 2.4936 -7.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -0.2442 -7.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 0.7065 -8.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 0.3693 -8.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -1.1322 -8.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 -1.1058 -5.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -1.5167 -7.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 0.4901 -6.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.3867 -5.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -1.1761 -5.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -0.5392 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 1.5505 -3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.9024 -4.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -1.0875 -3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -0.5269 -2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 0.5793 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 1.3409 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 -0.0706 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -0.6152 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 -2.3919 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -1.8447 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2397 -2.3905 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 -2.7477 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -4.0575 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -4.5263 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 -6.2101 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7510 -4.9595 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -4.6299 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -6.3431 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -5.0637 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -6.7511 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -7.6861 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -6.0404 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -7.1117 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -8.4575 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 -7.4176 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -5.8584 -3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 -4.3871 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -5.1158 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 -3.9098 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -2.5268 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 -3.8281 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -3.5589 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -2.3990 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -2.1030 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 -1.3805 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 0.1788 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -0.5584 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 1.3017 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -0.2745 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2257 -0.2422 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 1.2892 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 0.9924 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 2.4837 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 2.0678 3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 0.5902 3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 1.8298 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 3.3941 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 3.2736 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 3.1154 4.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 0.7436 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 0.6711 4.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 2.3187 5.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 2.2657 6.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 -0.1342 5.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 0.7182 6.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -0.0353 7.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -0.8943 5.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6289 -1.2803 8.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5814 -2.1464 6.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5915 -3.4718 8.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -4.2855 7.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.7584 7.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -3.1660 5.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -1.4873 8.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -1.3655 9.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -2.8208 9.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 -3.5863 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -2.9101 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -3.7713 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 -2.8980 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 -1.5346 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 -1.7698 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 0.4634 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -0.3236 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 -0.1980 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -1.0199 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 0.9555 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 1.1209 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 2.2085 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 2.3272 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 3.6025 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 3.3153 2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 4.9989 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 5.5705 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 3.9226 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 4.4862 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 6.0226 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 6.8692 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 6.2906 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4536 5.4545 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 7.4157 -2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 8.4054 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 7.2377 -3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 8.9252 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 8.6749 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9388 7.4151 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3252 9.5472 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 9.0678 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 10.9552 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 10.7334 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 11.5663 -1.2276 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 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 2 0 29 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 48 50 1 0 26 51 1 0 51 52 1 0 52 53 2 0 52 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 68 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 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 25114 1 0 25115 1 0 26116 1 1 27117 1 0 27118 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 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 48153 1 0 49154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 50159 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 67187 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