<spin_simulation>
	<version>2</version>
	<name>4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid</name>
	<ID>Maybridge_Ro3_Fragment_12_E02</ID>
	<SRC name="Maybridge_RO3_Core_Library" ID="MAY00266R3"></SRC>
	<InChI>InChI=1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="116170-85-5"></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_12_E02_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.11792</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>large contaminant 3.53,3.63</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>4.6</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="13"></spin>
			<spin index="2" name="14"></spin>
			<spin index="3" name="15"></spin>
			<spin index="4" name="16"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="2.70330"></cs>
			<cs index="2" ppm="2.70380"></cs>
			<cs index="3" ppm="2.70330"></cs>
			<cs index="4" ppm="8.16550"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="7.7300000"></coupling>
			<coupling from_index="1" to_index="3" value="-14.0000000"></coupling>
			<coupling from_index="2" to_index="3" value="7.7300000"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>