<spin_simulation>
	<version>2</version>
	<name>L-malic-acid</name>
	<ID>bmse000238</ID>
	<SRC name="BMRB" ID="bmse000238"></SRC>
	<InChI>InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="97-67-6"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000238.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>./bmse000238_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01120</roi_rmsd>
	<notes>
		<status>Done</status>
		<note></note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1</lw>
		<peak_shape_coefficients>
			<lorentzian>0.9</lorentzian>
			<gaussian>0.1</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.6000</min_ppm>
			<max_ppm>5.0000</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-0.1000</min_ppm>
			<max_ppm>0.1000</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="10"></spin>
			<spin index="2" name="11"></spin>
			<spin index="3" name="12"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="2.65745"></cs>
			<cs index="2" ppm="2.35460"></cs>
			<cs index="3" ppm="4.28728"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-15.1688093"></coupling>
			<coupling from_index="1" to_index="3" value="3.0968382"></coupling>
			<coupling from_index="2" to_index="3" value="9.9444972"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>