<spin_simulation>
	<version>2</version>
	<name>L-thyroxine</name>
	<ID>bmse000923</ID>
	<SRC name="BMRB" ID="bmse000923"></SRC>
	<InChI>InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="51-48-9"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000923.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>499.84</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>./bmse000923_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.02059</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>ambiguous</note>
		<note>25,26    </note>
		<note>29,30    </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="29"></spin>
			<spin index="2" name="30"></spin>
			<spin index="3" name="25"></spin>
			<spin index="4" name="26"></spin>
			<spin index="5" name="27"></spin>
			<spin index="6" name="28"></spin>
			<spin index="7" name="31"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.83529"></cs>
			<cs index="2" ppm="7.83529"></cs>
			<cs index="3" ppm="7.13129"></cs>
			<cs index="4" ppm="7.13129"></cs>
			<cs index="5" ppm="2.83432"></cs>
			<cs index="6" ppm="3.14229"></cs>
			<cs index="7" ppm="3.50856"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="2.2017578"></coupling>
			<coupling from_index="3" to_index="4" value="2.0978516"></coupling>
			<coupling from_index="5" to_index="6" value="-14.2466345"></coupling>
			<coupling from_index="5" to_index="7" value="8.5850755"></coupling>
			<coupling from_index="6" to_index="7" value="4.3418358"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>