Specification for Content of Computerized Chemical Structural Information Files or Data Sets (Withdrawn 1999)

1.1 This specification applies to the chemical structure of all matter. This specification describes the content but not the format of chemical structural information in computer files or computer data sets.

1.2 This specification lists the mandatory data that shall represent structural information on one or more chemical entities.

1.3 This specification lists the optional data that should or may be used to represent structural information on one or more chemical entities.

1.4 Chemical structural information may represent pure chemicals, mixtures, formulations, reactions, variable structures, polymers, electron density structures, transition states, hypothetical structures, complexes, patent document structures, published structures, query structures, incorrect structures, partial structures, collections of chemical structures, collections of atoms, collections of particles of matter, references to information that is related to chemical structures or any other information related to chemical structure.

1.5 This specification lists the administrative information that shall be contained in computerized chemical structural information files or data sets.

1.6 This specification is not intended to be exhaustive or inclusive of all cases. Additional chemical structural information may be included in a file or data set that conforms to this specification.