<spin_simulation>
	<version>2</version>
	<name>4-(Thien-2-ylmethyl)benzoic acid</name>
	<ID>Maybridge_Ro3_Fragment_01_H10</ID>
	<SRC name="Maybridge_RO3_Core_Library" ID="CC70601R3"></SRC>
	<InChI>InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="1002727-90-3"></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_01_H10_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.02158</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>17?22      </note>
		<note>18,19?20.21</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1.233</lw>
		<peak_shape_coefficients>
			<lorentzian>0.384</lorentzian>
			<gaussian>0.616</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="16"></spin>
			<spin index="2" name="17"></spin>
			<spin index="3" name="18"></spin>
			<spin index="4" name="19"></spin>
			<spin index="5" name="20"></spin>
			<spin index="6" name="21"></spin>
			<spin index="7" name="22"></spin>
			<spin index="8" name="23"></spin>
			<spin index="9" name="24"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.00384"></cs>
			<cs index="2" ppm="7.28580"></cs>
			<cs index="3" ppm="7.39155"></cs>
			<cs index="4" ppm="7.39155"></cs>
			<cs index="5" ppm="7.81003"></cs>
			<cs index="6" ppm="7.81003"></cs>
			<cs index="7" ppm="6.96007"></cs>
			<cs index="8" ppm="4.23862"></cs>
			<cs index="9" ppm="4.23862"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="5.6072479"></coupling>
			<coupling from_index="1" to_index="7" value="3.5728685"></coupling>
			<coupling from_index="3" to_index="4" value="1.5000000"></coupling>
			<coupling from_index="3" to_index="5" value="7.4267188"></coupling>
			<coupling from_index="4" to_index="6" value="7.4267188"></coupling>
			<coupling from_index="5" to_index="6" value="1.5000000"></coupling>
			<coupling from_index="8" to_index="9" value="-14.0000000"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>