KEGG:C05837 Glucobrassicin ISISHOST03240423132D 1 1.00000 0.00000 4948 29 31 0 1 0 999 V2000 -2.0862 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7862 1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0897 0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7345 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1414 1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7897 0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4414 -0.0621 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7414 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3862 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0.5069 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3897 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 0.3172 0.0000 S 0 0 0 0 0 0 0 0 0 1.1517 1.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0.5103 -0.4931 0.0000 C 0 0 2 0 0 0 0 0 0 1.7966 1.8241 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1414 -0.8690 0.0000 O 0 0 0 0 0 0 0 0 0 1.1586 -0.8724 0.0000 C 0 0 1 0 0 0 0 0 0 2.5000 1.2966 0.0000 S 0 0 3 0 0 0 0 0 0 -0.1414 -1.6172 0.0000 C 0 0 1 0 0 0 0 0 0 1.1552 -1.6207 0.0000 C 0 0 2 0 0 0 0 0 0 1.8035 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 3.2310 0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 3.1069 1.9828 0.0000 O 0 0 0 0 0 0 0 0 0 1.8759 0.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0.5069 -1.9931 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7897 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.5000 -2.7448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4448 -1.6345 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 14 12 1 1 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 21 1 6 0 0 18 22 1 0 0 0 18 23 2 0 0 0 18 24 2 0 0 0 19 25 1 0 0 0 19 26 1 1 0 0 20 27 1 1 0 0 25 28 1 6 0 0 26 29 1 0 0 0 6 7 1 0 0 0 9 11 2 0 0 0 20 25 1 0 0 0 M END