KEGG:C04643 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate ISISHOST03240423102D 1 1.00000 0.00000 4017 34 37 0 1 0 999 V2000 -0.2138 -0.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0.4517 -0.4517 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8793 -0.4586 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2276 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0.4517 0.3138 0.0000 C 0 0 1 0 0 0 0 0 0 1.7793 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5345 -0.8448 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8862 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8724 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0.4207 -1.9966 0.0000 O 0 0 0 0 0 0 0 0 0 1.1207 0.7000 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2207 0.6966 0.0000 C 0 0 2 0 0 0 0 0 0 0.4276 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 1.7828 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5345 -1.6035 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1931 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7345 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 1.1207 1.4483 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4172 1.4207 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1931 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8414 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 1.7724 1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0.4724 1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8414 -1.6035 0.0000 C 0 0 1 0 0 0 0 0 0 2.4207 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4931 -1.9759 0.0000 O 0 0 0 0 0 0 0 0 0 3.0724 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 3.7172 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 3.0724 2.5690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2207 -0.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0.4483 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8793 -1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 -1.5414 -2.3552 0.0000 H 0 0 0 0 0 0 0 0 0 1.1207 2.2000 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 2 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 5 13 1 1 0 0 6 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 7 17 1 1 0 0 11 18 1 1 0 0 12 19 1 6 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 20 24 1 0 0 0 22 25 1 0 0 0 24 26 1 6 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 8 12 1 0 0 0 9 15 1 0 0 0 11 14 1 0 0 0 21 24 1 0 0 0 1 30 1 1 0 0 2 31 1 6 0 0 3 32 1 6 0 0 15 33 1 1 0 0 18 34 1 6 0 0 M END