HMDB0060001 RDKit 3D Indole-3-acetic-acid-O-glucuronide 42 44 0 0 0 0 0 0 0 0999 V2000 0.6057 -0.0230 -1.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -0.8479 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -1.5618 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -0.6898 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -0.4647 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.3638 1.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 0.7120 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 1.5370 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 1.7278 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 1.0710 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 0.2383 -1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 0.0645 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -1.0701 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.4200 -0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2226 0.3410 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 0.9502 0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6232 2.0981 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 2.8258 1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 2.3848 2.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 -0.0796 0.6817 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6143 0.2695 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -1.4635 0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7865 -2.2057 1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -1.4301 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3199 -1.2485 -1.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -2.2170 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 -2.2351 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -0.9015 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 0.6934 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 2.0494 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 2.3836 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 1.2424 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -0.2753 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 0.2719 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 1.3213 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 3.0710 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 -0.1029 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4834 -0.0883 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 -1.9765 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -1.7664 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.4539 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 -2.0949 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 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 16 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 12 4 1 0 24 14 1 0 12 7 1 0 3 26 1 0 3 27 1 0 5 28 1 0 6 29 1 0 8 30 1 0 9 31 1 0 10 32 1 0 11 33 1 0 14 34 1 6 16 35 1 6 19 36 1 0 20 37 1 1 21 38 1 0 22 39 1 6 23 40 1 0 24 41 1 6 25 42 1 0 M END