<spin_simulation>
	<version>2</version>
	<name>Quinazoline</name>
	<ID>Maybridge_Ro3_Fragment_06_A07</ID>
	<SRC name="Maybridge_RO3_Core_Library" ID="AC15398R3"></SRC>
	<InChI>InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="253-82-7"></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_06_A07_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.02705</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>15?16      </note>
		<note>12,14?11,13</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="11"></spin>
			<spin index="2" name="12"></spin>
			<spin index="3" name="13"></spin>
			<spin index="4" name="14"></spin>
			<spin index="5" name="15"></spin>
			<spin index="6" name="16"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="7.83899"></cs>
			<cs index="2" ppm="8.10968"></cs>
			<cs index="3" ppm="8.17937"></cs>
			<cs index="4" ppm="8.05935"></cs>
			<cs index="5" ppm="9.21343"></cs>
			<cs index="6" ppm="9.55812"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="7.4336691"></coupling>
			<coupling from_index="1" to_index="3" value="8.7369083"></coupling>
			<coupling from_index="1" to_index="4" value="1.5000000"></coupling>
			<coupling from_index="2" to_index="3" value="1.5000000"></coupling>
			<coupling from_index="2" to_index="4" value="8.7369083"></coupling>
			<coupling from_index="3" to_index="4" value="0.5000000"></coupling>
			<coupling from_index="5" to_index="6" value="0.4000000"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>