Element x y z
Atom1 Atom2 Connection
Where Element
is either the symbol of the element, or a special identifier to allow multiple molecules fragments together. Atom1
and Atom2
are the index number of the atoms in the bonds (1-indexed). The Connection
compenent is the type of bond the atoms have. The possible bonds are in the set {'1', '2', '3', 'Ar'}
where 'Ar'
stands for aromatic.