KEGG:C00695 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate ISISHOST03240423022D 1 1.00000 0.00000 664 34 37 0 1 0 999 V2000 -0.2448 -0.8793 0.0000 C 0 0 1 0 0 0 0 0 0 0.4586 -0.4759 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9448 -0.4724 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2552 -1.6931 0.0000 C 0 0 1 0 0 0 0 0 0 0.4690 0.3207 0.0000 C 0 0 1 0 0 0 0 0 0 1.8414 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6552 -0.8690 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9345 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9552 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0.4483 -2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 1.1655 0.7103 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2345 0.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0.4793 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 1.8483 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6586 -1.6724 0.0000 C 0 0 2 0 0 0 0 0 0 -2.3483 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6414 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 1.1759 1.5172 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2345 1.5586 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3621 -2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0586 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 1.8793 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0.4793 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0690 -1.6828 0.0000 C 0 0 1 0 0 0 0 0 0 2.5759 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7862 -2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 3.2828 1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 3.9759 1.4793 0.0000 O 0 0 0 0 0 0 0 0 0 3.2897 2.7034 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2345 -0.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0.4690 -1.2862 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9552 -1.2862 0.0000 H 0 0 0 0 0 0 0 0 0 1.8759 1.1276 0.0000 H 0 0 0 0 0 0 0 0 0 -1.6724 -2.4828 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 1 6 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 0 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 6 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 11 33 1 6 0 0 15 34 1 1 0 0 M END