public static IAtomContainer makePyrroleAnion ( ) { IAtomContainer mol = new AtomContainer ( ) ; IAtom nitrogenAnion = new Atom ( "N" ) ; nitrogenAnion . setFormalCharge ( - 1 ) ; mol . addAtom ( new Atom ( "C" ) ) ; // 0 mol . addAtom ( nitrogenAnion ) ; // 1 mol . addAtom ( new Atom ( "C" ) ) ; // 2 mol . addAtom ( new Atom ( "C" ) ) ; // 3 mol . addAtom ( new Atom ( "C" ) ) ; // 4 mol . addBond ( 0 , 1 , IBond . Order . SINGLE ) ; // 1 mol . addBond ( 1 , 2 , IBond . Order . SINGLE ) ; // 2 mol . addBond ( 2 , 3 , IBond . Order . DOUBLE ) ; // 3 mol . addBond ( 3 , 4 , IBond . Order . SINGLE ) ; // 4 mol . addBond ( 4 , 0 , IBond . Order . DOUBLE ) ; // 5 return mol ; }
Returns pyrrole anion without explicit hydrogens .