<spin_simulation>
	<version>2</version>
	<name>3-Isochromanone</name>
	<ID>bmse000539</ID>
	<SRC name="BMRB" ID="bmse000539"></SRC>
	<InChI>InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="4385-35-7"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000539.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>./bmse000539_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01285</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>16,17?18,19</note>
		<note>14?15      </note>
		<note>12?13      </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="16"></spin>
			<spin index="2" name="17"></spin>
			<spin index="3" name="14"></spin>
			<spin index="4" name="12"></spin>
			<spin index="5" name="13"></spin>
			<spin index="6" name="15"></spin>
			<spin index="7" name="18"></spin>
			<spin index="8" name="19"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="3.71752"></cs>
			<cs index="2" ppm="3.71752"></cs>
			<cs index="3" ppm="7.25190"></cs>
			<cs index="4" ppm="7.34674"></cs>
			<cs index="5" ppm="7.31172"></cs>
			<cs index="6" ppm="7.22823"></cs>
			<cs index="7" ppm="5.31866"></cs>
			<cs index="8" ppm="5.31866"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-16.1600000"></coupling>
			<coupling from_index="3" to_index="4" value="7.5281896"></coupling>
			<coupling from_index="3" to_index="5" value="1.0778320"></coupling>
			<coupling from_index="4" to_index="5" value="7.4909406"></coupling>
			<coupling from_index="4" to_index="6" value="1.0778320"></coupling>
			<coupling from_index="5" to_index="6" value="7.4909406"></coupling>
			<coupling from_index="6" to_index="7" value="1.0000000"></coupling>
			<coupling from_index="6" to_index="8" value="1.0000000"></coupling>
			<coupling from_index="7" to_index="8" value="-15.6300000"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>