<spin_simulation>
	<version>2</version>
	<name>Quinaldic-acid</name>
	<ID>bmse000417</ID>
	<SRC name="BMRB" ID="bmse000417"></SRC>
	<InChI>InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="93-10-7"></db_link>
		<db_link DBname="CAS Registry" Accession_code="16907-79-2"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000417.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>65536</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>./bmse000417_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01090</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>14,16?15,17</note>
		<note>18?19      </note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1.655</lw>
		<peak_shape_coefficients>
			<lorentzian>0.947</lorentzian>
			<gaussian>0.053</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="14"></spin>
			<spin index="2" name="15"></spin>
			<spin index="3" name="16"></spin>
			<spin index="4" name="17"></spin>
			<spin index="5" name="18"></spin>
			<spin index="6" name="19"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.60876"></cs>
			<cs index="2" ppm="7.78860"></cs>
			<cs index="3" ppm="7.86920"></cs>
			<cs index="4" ppm="7.87744"></cs>
			<cs index="5" ppm="8.30592"></cs>
			<cs index="6" ppm="8.03749"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="6.7980393"></coupling>
			<coupling from_index="1" to_index="4" value="8.1357720"></coupling>
			<coupling from_index="2" to_index="3" value="8.0196627"></coupling>
			<coupling from_index="5" to_index="6" value="8.4701788"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>