% '8-oxy-caffeine'


config('8-oxy-caffeine',[
        model(caffeine,[
                diff(car(8,hyd),car(8,oxy~))])]).

%%%% Model/Diff Config Rules for compound '8-oxy-caffeine' %%%%

config(caffeine,[
        model(purine,[
                diff(nit(1),nit(1,methyl(10))),
                diff(car(2,hyd),car(2,oxy?)),
                diff(nit(3),nit(3,methyl(11))),
                diff(car(6,hyd),car(6,oxy?)),
                diff(nit(7),nit(7,methyl(12))),
                diff(nit(9,hyd),nit(9))])]).

%%%% Model/Diff Config Rules for compound caffeine %%%%

config(purine,[
        ring_system([
                ring([
                        car(6,hyd)&,
                        car(5)&,
                        car(4)&,
                        nit(3)&,
                        car(2,hyd)&,
                        nit(1)&]),
                ring([
                        nit(7)&,
                        car(8,hyd)&,
                        nit(9,hyd)&,
                        car(4)&,
                        car(5)&])],
                conjugate(1,pseudopos([car(4),car(5)]),2,pseudopos([car(4),car(5)]))])]).