<spin_simulation>
	<version>2</version>
	<name>Phenyl thiophene-2-carboxylate</name>
	<ID>Maybridge_Ro3_Fragment_10_B07</ID>
	<SRC name="Maybridge_RO3_Core_Library" ID="CD08775R3"></SRC>
	<InChI>InChI=1S/C11H8O2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="881-89-0"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_input_3d.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>600.01</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>Maybridge_Ro3_Fragment_10_B07_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.02419</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>21?22</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1.2</lw>
		<peak_shape_coefficients>
			<lorentzian>0.455</lorentzian>
			<gaussian>0.545</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>-.1</min_ppm>
			<max_ppm>.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 index="8" name="22"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.39731"></cs>
			<cs index="2" ppm="7.52852"></cs>
			<cs index="3" ppm="7.52852"></cs>
			<cs index="4" ppm="7.29498"></cs>
			<cs index="5" ppm="7.28400"></cs>
			<cs index="6" ppm="7.28400"></cs>
			<cs index="7" ppm="7.92946"></cs>
			<cs index="8" ppm="8.08053"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="8.1515656"></coupling>
			<coupling from_index="1" to_index="3" value="8.1515656"></coupling>
			<coupling from_index="2" to_index="3" value="1.5000000"></coupling>
			<coupling from_index="2" to_index="5" value="7.7823640"></coupling>
			<coupling from_index="3" to_index="6" value="7.7823640"></coupling>
			<coupling from_index="4" to_index="7" value="5.3339129"></coupling>
			<coupling from_index="4" to_index="8" value="4.5299479"></coupling>
			<coupling from_index="5" to_index="6" value="1.5000000"></coupling>
			<coupling from_index="7" to_index="8" value="1.4314453"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>