<spin_simulation>
	<version>2</version>
	<name>2-(3-Chloro-4-fluorophenyl)-2,3-dihydroisothiazol-3-one</name>
	<ID>Maybridge_Ro3_Fragment_12_C03</ID>
	<SRC name="Maybridge_RO3_Core_Library" ID="KM04549R3"></SRC>
	<InChI>InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="147104-27-6"></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_C03_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01903</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>17?18</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>
			<acc spin_index="1" coupling="4.283" spin_group_index="1" coupling_group_index="1"></acc>
			<acc spin_index="2" coupling="8.913" spin_group_index="2" coupling_group_index="2"></acc>
			<acc spin_index="5" coupling="6.918" spin_group_index="3" coupling_group_index="3"></acc>
		</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_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.47211"></cs>
			<cs index="2" ppm="7.40766"></cs>
			<cs index="3" ppm="6.38248"></cs>
			<cs index="4" ppm="8.67242"></cs>
			<cs index="5" ppm="7.70668"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="8.8444271"></coupling>
			<coupling from_index="1" to_index="5" value="3.0632530"></coupling>
			<coupling from_index="3" to_index="4" value="7.0273776"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>