<spin_simulation>
	<version>2</version>
	<name>Scopoletin</name>
	<ID>bmse001129</ID>
	<SRC name="BMRB" ID="bmse001129"></SRC>
	<InChI>InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3</InChI>
	<comp_db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse001129.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>./bmse001129_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01302</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>Oscar Li</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.650</lw>
		<peak_shape_coefficients>
			<lorentzian>0.382</lorentzian>
			<gaussian>0.618</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.6</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="15"></spin>
			<spin index="2" name="16"></spin>
			<spin index="3" name="17"></spin>
			<spin index="4" name="18"></spin>
			<spin index="5" name="19"></spin>
			<spin index="6" name="20"></spin>
			<spin index="7" name="21"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="3.82370"></cs>
			<cs index="2" ppm="3.82370"></cs>
			<cs index="3" ppm="3.82370"></cs>
			<cs index="4" ppm="7.91905"></cs>
			<cs index="5" ppm="6.22854"></cs>
			<cs index="6" ppm="6.78941"></cs>
			<cs index="7" ppm="7.22666"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-12.4000000"></coupling>
			<coupling from_index="4" to_index="5" value="9.4056800"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>