<spin_simulation>
	<version>2</version>
	<name>3-(1H-indol-3-yl)prop-2-enoic acid</name>
	<ID>bmse001114</ID>
	<SRC name="BMRB" ID="bmse001114"></SRC>
	<InChI>InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+</InChI>
	<comp_db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse001114.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>./bmse001114_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01183</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>Done                 </note>
		<note>Oscar Li             </note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.563</lw>
		<peak_shape_coefficients>
			<lorentzian>0.343</lorentzian>
			<gaussian>0.657</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>-0.1</min_ppm>
			<max_ppm>0.1</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
		</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 index="6" name="20"></spin>
			<spin index="7" name="21"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.29534"></cs>
			<cs index="2" ppm="7.32687"></cs>
			<cs index="3" ppm="7.98044"></cs>
			<cs index="4" ppm="7.56565"></cs>
			<cs index="5" ppm="7.68158"></cs>
			<cs index="6" ppm="6.49644"></cs>
			<cs index="7" ppm="7.69820"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="7.3189153"></coupling>
			<coupling from_index="1" to_index="3" value="7.9426181"></coupling>
			<coupling from_index="1" to_index="4" value="1.1227284"></coupling>
			<coupling from_index="2" to_index="3" value="1.2744455"></coupling>
			<coupling from_index="2" to_index="4" value="8.0899117"></coupling>
			<coupling from_index="5" to_index="6" value="16.1108937"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>