KEGG:C04483 3alpha,12alpha-Dihydroxy-5beta-cholanate ISISHOST03240423102D 1 1.00000 0.00000 3876 33 36 0 1 0 999 V2000 -0.2276 -0.9586 0.0000 C 0 0 1 0 0 0 0 0 0 0.4793 -0.5517 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9241 -0.5552 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2276 -1.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0.4897 0.2448 0.0000 C 0 0 3 0 0 0 0 0 0 1.8517 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6345 -0.9586 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9241 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9241 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 1.1828 0.6276 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2276 0.6552 0.0000 C 0 0 2 0 0 0 0 0 0 0.5000 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 1.8586 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6414 -1.7552 0.0000 C 0 0 2 0 0 0 0 0 0 -2.3276 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6345 -0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 1.1966 1.4310 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2345 1.4621 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3379 -2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0379 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 1.8966 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0.4966 2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0483 -1.7552 0.0000 C 0 0 1 0 0 0 0 0 0 2.5862 1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7586 -2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 3.2897 1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 3.9793 1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 3.3000 2.6069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2276 -0.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0.4897 -1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9241 -1.3586 0.0000 H 0 0 0 0 0 0 0 0 0 1.9138 1.0379 0.0000 H 0 0 0 0 0 0 0 0 0 -1.6414 -2.5759 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 5 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 7 15 1 0 0 0 7 16 1 1 0 0 10 17 1 0 0 0 11 18 1 6 0 0 14 19 1 0 0 0 15 20 1 0 0 0 17 21 1 0 0 0 17 22 1 6 0 0 19 23 1 0 0 0 21 24 1 0 0 0 23 25 1 6 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 8 11 1 0 0 0 9 14 1 0 0 0 10 13 1 0 0 0 20 23 1 0 0 0 1 29 1 1 0 0 2 30 1 6 0 0 3 31 1 6 0 0 10 32 1 6 0 0 14 33 1 1 0 0 M END