<spin_simulation>
	<version>2</version>
	<name>4-Nitrophenol</name>
	<ID>bmse000223</ID>
	<SRC name="BMRB" ID="bmse000223"></SRC>
	<InChI>InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="100-02-7"></db_link>
		<db_link DBname="CAS Registry" Accession_code="22098-38-0"></db_link>
		<db_link DBname="CAS Registry" Accession_code="57936-22-8"></db_link>
		<db_link DBname="CAS Registry" Accession_code="64047-79-6"></db_link>
		<db_link DBname="CAS Registry" Accession_code="64047-80-9"></db_link>
		<db_link DBname="CAS Registry" Accession_code="64047-81-0"></db_link>
		<db_link DBname="CAS Registry" Accession_code="64047-82-1"></db_link>
		<db_link DBname="CAS Registry" Accession_code="64047-83-2"></db_link>
		<db_link DBname="CAS Registry" Accession_code="64070-86-6"></db_link>
		<db_link DBname="CAS Registry" Accession_code="824-78-2"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000223.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>./bmse000223_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.02111</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>11 and 12 non equivalent (strange)</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="11"></spin>
			<spin index="2" name="13"></spin>
			<spin index="3" name="14"></spin>
			<spin index="4" name="12"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="8.04510"></cs>
			<cs index="2" ppm="6.67788"></cs>
			<cs index="3" ppm="6.67788"></cs>
			<cs index="4" ppm="8.05591"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="8.8320271"></coupling>
			<coupling from_index="1" to_index="4" value="2.1432225"></coupling>
			<coupling from_index="2" to_index="3" value="2.1432225"></coupling>
			<coupling from_index="3" to_index="4" value="8.8320271"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>