<spin_simulation>
	<version>2</version>
	<name>Citrate</name>
	<ID>bmse000076</ID>
	<SRC name="BMRB" ID="bmse000076"></SRC>
	<InChI>InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="12262-73-6"></db_link>
		<db_link DBname="CAS Registry" Accession_code="245654-34-6"></db_link>
		<db_link DBname="CAS Registry" Accession_code="43136-35-2"></db_link>
		<db_link DBname="CAS Registry" Accession_code="77-92-9"></db_link>
	</comp_db_link>
	<mol_file_path>./bmse000076.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>./bmse000076_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.00829</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>15,16?14,17                       </note>
		<note>15,16  and  14,17  grouped based on qm</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.720</lw>
		<peak_shape_coefficients>
			<lorentzian>0.153</lorentzian>
			<gaussian>0.847</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.8</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="14"></spin>
			<spin index="2" name="15"></spin>
			<spin index="3" name="16"></spin>
			<spin index="4" name="17"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="2.64257"></cs>
			<cs index="2" ppm="2.52218"></cs>
			<cs index="3" ppm="2.52218"></cs>
			<cs index="4" ppm="2.64257"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-15.0625594"></coupling>
			<coupling from_index="3" to_index="4" value="-15.0625594"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>