<spin_simulation>
	<version>2</version>
	<name>Xanthine</name>
	<ID>bmse000127</ID>
	<SRC name="BMRB" ID="bmse000127"></SRC>
	<InChI>InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="16819-86-6"></db_link>
		<db_link DBname="CAS Registry" Accession_code="28522-58-9"></db_link>
		<db_link DBname="CAS Registry" Accession_code="33669-67-9"></db_link>
		<db_link DBname="CAS Registry" Accession_code="42911-15-9"></db_link>
		<db_link DBname="CAS Registry" Accession_code="6050-36-8"></db_link>
		<db_link DBname="CAS Registry" Accession_code="6053-41-4"></db_link>
		<db_link DBname="CAS Registry" Accession_code="69-89-6"></db_link>
	</comp_db_link>
	<mol_file_path>./bmse000127.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>400.13</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>./bmse000127_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.00269</roi_rmsd>
	<notes>
		<status>done</status>
		<note></note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1.008</lw>
		<peak_shape_coefficients>
			<lorentzian>0.266</lorentzian>
			<gaussian>0.734</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="12"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.71629"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>