<spin_simulation>
	<version>2</version>
	<name>Adenine</name>
	<ID>bmse000060</ID>
	<SRC name="BMRB" ID="bmse000060"></SRC>
	<InChI>InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="22051-90-7"></db_link>
		<db_link DBname="CAS Registry" Accession_code="42911-33-1"></db_link>
		<db_link DBname="CAS Registry" Accession_code="42911-34-2"></db_link>
		<db_link DBname="CAS Registry" Accession_code="520-75-2"></db_link>
		<db_link DBname="CAS Registry" Accession_code="73-24-5"></db_link>
	</comp_db_link>
	<mol_file_path>./bmse000060.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>499.84</field_strength>
	<field_strength_applied_flag>1</field_strength_applied_flag>
	<num_simulation_points>32768</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>./bmse000060_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.00477</roi_rmsd>
	<notes>
		<status>done</status>
		<note></note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.648</lw>
		<peak_shape_coefficients>
			<lorentzian>1.000</lorentzian>
			<gaussian>0.000</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.5</min_ppm>
			<max_ppm>5</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-0.1</min_ppm>
			<max_ppm>0.1</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="11"></spin>
			<spin index="2" name="12"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="8.14102"></cs>
			<cs index="2" ppm="8.00538"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>