<spin_simulation>
	<version>2</version>
	<name>3,4,5-Trihydroxycyclohexene-1-carboxylic acid</name>
	<ID>bmse001179</ID>
	<SRC name="BMRB" ID="bmse001179"></SRC>
	<InChI>InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1</InChI>
	<comp_db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse001179.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>./bmse001179_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01497</roi_rmsd>
	<notes>
		<status>Done</status>
                <note>KG</note>
		<note>Large impurity at ~2.5 (DMSO)</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>0.760</lw>
		<peak_shape_coefficients>
			<lorentzian>0.654</lorentzian>
			<gaussian>0.346</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="13"></spin>
			<spin index="2" name="14"></spin>
			<spin index="3" name="15"></spin>
			<spin index="4" name="16"></spin>
			<spin index="5" name="17"></spin>
			<spin index="6" name="18"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="6.57741"></cs>
			<cs index="2" ppm="2.02613"></cs>
			<cs index="3" ppm="2.39756"></cs>
			<cs index="4" ppm="4.20817"></cs>
			<cs index="5" ppm="3.84115"></cs>
			<cs index="6" ppm="3.55481"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="1.6236753"></coupling>
			<coupling from_index="1" to_index="3" value="1.8939208"></coupling>
			<coupling from_index="1" to_index="4" value="2.6349022"></coupling>
			<coupling from_index="1" to_index="6" value="0.8905956"></coupling>
			<coupling from_index="2" to_index="3" value="-17.9491973"></coupling>
			<coupling from_index="2" to_index="5" value="3.7667113"></coupling>
			<coupling from_index="2" to_index="6" value="1.7313912"></coupling>
			<coupling from_index="3" to_index="5" value="4.1675747"></coupling>
			<coupling from_index="3" to_index="6" value="1.7163889"></coupling>
			<coupling from_index="4" to_index="5" value="1.1522106"></coupling>
			<coupling from_index="4" to_index="6" value="4.8605196"></coupling>
			<coupling from_index="5" to_index="6" value="6.0572031"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>
