# Application of STAR Format to SMD Examples # ------------------------------------------ # S.R.Hall, U.W.A. May 7 1990 global_ _atom_bond_order_convention simple _atom_bond_order_convention_source IUPAC data_1 #----------------- _audit_source_creation_method 'manual entry' _audit_source_creation_date 89-11-22 save_phenyl loop_ _atom_bond_node _atom_bond_symbol 1 C 2 C 3 C 4 C 5 C 6 C loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_order 1 2 dou 1 6 sin 2 3 sin 3 4 dou 4 5 dou 5 6 dou save_ loop_ _atom_identity_node _atom_identity_symbol loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_order A1 B1 1 2 sin stop_ A2 B2 1 6 dou 30 40 trip stop_ A3 B3 1 7 sin stop_ A4 B4 2 3 dou stop_ A5 B5 3 4 sin stop_ A6 B6 3 10 sin stop_ A7 B7 4 5 dou stop_ A8 B8 5 6 sin stop_ A9 B9 7 8 sin stop_ loop_ _attached_hydrogen_node _attached_hydrogen_count 1 0 2 1 3 0 4 1 5 1 6 1 7 2 8 2 9.1 0 9.2 1 9.3 1 9.4 1 9.5 1 9.6 1 10 0 11 2 12 2 loop_ _atom_attributes_node _atom_attributes_charge _atom_attributes_isotope 1 +1 12 11 0 15 loop_ _chem_diagram_node _chem_diagram_coord_x _chem_diagram_coord_y _chem_diagram_symbol 1 .204 .194 '' 2 .231 .206 '' 3 .231 .238 '' 4 .204 .242 '' 5 .177 .230 '' 6 .177 .206 '' 7 .204 .170 '' 8 .177 .158 '' 9 .150 .170 'Ph' 10 .258 .242 '' 11 .285 .230 '15' 12 .258 .266 '' data_2 #----------------- _default_atomic_charge any _default_atomic_valency any _default_atomic_isotopes any _default_radical_state any _default_hydrogen_count any _default_attachment_type any _default_bond_environment any _default_ring_connectivity any _default_stereochemistry any _default_CIP_atom_descriptor any _default_CIP_bond_descriptor any _atom_bond_order_convention RPN loop_ _atom_identity_node _atom_identity_symbol 1 C 2 C 3 N 4 O,S loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_andy 1 2 sin 2 3 sin 2 4 sin,dou loop_ _atom_attachment_node _atom_attachment_numbers 1 1:4 2 3 3 1:3 4 1:2 loop_ _atom_ring_connectivity_node _atom_ring_connectivity_count 1 2 loop_ _atom_bond_environment_node_1 _atom_bond_environment_node_2 _atom_ring_connectivity_type 1 2 any 2 4 any 2 3 chain global_ _atom_bond_order_convention_source CODATA data_3 #----------------- _table_of_contents ; This example illustrates the description of a simple chemical reaction in which one of the reactants and the product are expressed as generic structures. ; save_methyl loop_ _atom_identity_node _atom_identity_symbol 1 C 2 C loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_order 1 2 sin loop_ _attached_hydrogen_node _attached_hydrogen_count 1 3 save_ save_ethyl loop_ _atom_identity_node _atom_identity_symbol 1 C 2 C 3 C loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_order 1 2 sin 1 3 sin loop_ _attached_hydrogen_node _attached_hydrogen_count 1 3 2 3 save_ save_R1 loop_ _variable_alternative_number _variable_identifier_symbol _variable_node 1 $methyl 1 2 $ethyl 1 save_ save_carboxylic_acid loop_ _atom_identity_node _atom_identity_symbol 1 $R1 2 C 3 O 4 O loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_order 1@1 2 sin 2 3 dou 2 4 sin loop_ _attached_hydrogen_node _attached_hydrogen_count 2 0 3 0 4 1 save_ save_alcohol loop_ _atom_identity_node _atom_identity_symbol 1 C 2 C 3 O loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_order 1 2 sin 2 3 sin loop_ _attached_hydrogen_node _attached_hydrogen_count 1 3 2 2 3 1 save_ save_ester loop_ _atom_identity_node _atom_identity_symbol 1 $R1 2 C 3 O 4 O 5 C 6 C loop_ _atom_bond_node_1 _atom_bond_node_2 _atom_bond_order 1@1 2 sin 2 3 dou 2 4 sin 4 5 sin 5 6 sin loop_ _attached_hydrogen_node _attached_hydrogen_count 2 0 3 0 4 0 5 2 6 3 save_ loop_ _reaction_component_number _reaction_component_symbol _reaction_component_type 1 $carboxylic_acid reactant 2 $alcohol reactant 3 $ester product loop_ _reaction_pathway_reactant _reaction_pathway_product 1.1 3.1 1.2 3.2 1.3 3.3 1.4,2.3 3.4 2.1 3.6 2.2 3.5