<spin_simulation>
	<version>2</version>
	<name>4-Ethyl hydrogen 1-methyl-1H-pyrazole-4,5-dicarboxylate</name>
	<ID>Maybridge_Ro3_Fragment_04_C11</ID>
	<SRC name="Maybridge_RO3_Core_Library" ID="CC76801R3"></SRC>
	<InChI>InChI=1S/C8H10N2O4/c1-3-14-8(13)5-4-9-10(2)6(5)7(11)12/h4H,3H2,1-2H3,(H,11,12)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="81303-65-3"></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_04_C11_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01382</roi_rmsd>
	<notes>
		<status>Done</status>
		<note></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>
		</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 index="8" name="22"></spin>
			<spin index="9" name="23"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="1.29410"></cs>
			<cs index="2" ppm="1.29410"></cs>
			<cs index="3" ppm="1.29410"></cs>
			<cs index="4" ppm="3.82434"></cs>
			<cs index="5" ppm="3.82434"></cs>
			<cs index="6" ppm="3.82434"></cs>
			<cs index="7" ppm="4.26710"></cs>
			<cs index="8" ppm="4.26710"></cs>
			<cs index="9" ppm="7.88441"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-14.0000000"></coupling>
			<coupling from_index="1" to_index="3" value="-14.0000000"></coupling>
			<coupling from_index="1" to_index="7" value="7.5849372"></coupling>
			<coupling from_index="1" to_index="8" value="7.5849372"></coupling>
			<coupling from_index="2" to_index="3" value="-14.0000000"></coupling>
			<coupling from_index="2" to_index="7" value="7.5849372"></coupling>
			<coupling from_index="2" to_index="8" value="7.5849372"></coupling>
			<coupling from_index="3" to_index="7" value="7.5849372"></coupling>
			<coupling from_index="3" to_index="8" value="7.5849372"></coupling>
			<coupling from_index="4" to_index="5" value="-14.0000000"></coupling>
			<coupling from_index="4" to_index="6" value="-14.0000000"></coupling>
			<coupling from_index="5" to_index="6" value="-14.0000000"></coupling>
			<coupling from_index="7" to_index="8" value="-14.0000000"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>