[GENERAL]
AmountOfChains=1
ChainLibrary=fattyAcidChains.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)

[HEAD]
!FRAGMENTS
Name=Precursor	Formula=$PRECURSOR	Charge=1	MSLevel=2	mandatory=false
Name=Dehydrosulfoglycosyl	Formula=C6H9O7S	Charge=1	MSLevel=2	mandatory=true
Name=SO3H	Formula=SO3H	Charge=1	MSLevel=2	mandatory=false
Name=C6H7O6S	Formula=C6H7O6S	Charge=1	MSLevel=2	mandatory=false
Name=C4H5O5S	Formula=C4H5O5S	Charge=1	MSLevel=2	mandatory=false
Name=C3H5O5S	Formula=C3H5O5S	Charge=1	MSLevel=2	mandatory=false
Name=C4H5O4S	Formula=C4H5O4S	Charge=1	MSLevel=2	mandatory=false
Name=C6H5O3		Formula=C6H5O3	Charge=1	MSLevel=2	mandatory=false
Name=CH3O3S		Formula=CH3O3S	Charge=1	MSLevel=2	mandatory=false

[CHAINS]
!FRAGMENTS
Name=Carboxy	Formula=$CHAIN	Charge=1	MSLevel=2	mandatory=false
Name=NL_Carboxy	Formula=$PRECURSOR-$CHAIN	Charge=1	MSLevel=2	mandatory=true
Name=Carboxy_H2O_OH	Formula=$CHAIN-H3O2	Charge=1	MSLevel=2	mandatory=false
Name=Carboxy_OH	Formula=$CHAIN-OH	Charge=1	MSLevel=2	mandatory=false
