File: AtomTypes_test.ini

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; $Id: AtomTypes_test.ini,v 1.2 2003/08/26 09:18:32 oliver Exp $

[AtomTypes]
value:ver key:type value:mass value:comment
@unit=g/mol
;
;
;   Rev Type    mass      comment
;   --- ---- ---------- ----------------------------------
    1.0  BR    79.90000 "bromine"
    1.0  C     12.01000 "sp2 C carbonyl group "
    1.0  CA    12.01000 "sp2 C pure aromatic (benzene)"
    1.0  CB    12.01000 "sp2 aromatic C, 5&6 membered ring junction"