#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/63/1516384.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1516384
loop_
_publ_author_name
'Guidoni, Leonardo'
'Gontrani, Lorenzo'
'Bencivenni, Luigi'
'Sadun, Claudia'
'Ballirano, Paolo'
_publ_section_title
;
 Overcoming the inadequacy of X-ray powder diffraction in reliable
 hydrogen location with the aid of first principles calculations: crystal
 structure determination of orotaldehyde monohydrate.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              353
_journal_page_last               359
_journal_paper_doi               10.1021/jp809076t
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C5 H6 N2 O4'
_chemical_formula_weight         158.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2008-10-22T10:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2008-10-22T10:11  Initial CIF as created by GSAS2CIF

2008-10-22 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 111.0090(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.77423(27)
_cell_length_b                   8.07596(8)
_cell_length_c                   5.00886(8)
_cell_measurement_pressure       101.325
_cell_measurement_temperature    296(1)
_cell_volume                     595.671(16)
_computing_cell_refinement       GSAS
_computing_data_collection       DiffracPlus
_computing_structure_refinement  GSAS
_computing_structure_solution    'EXPO 2004'
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      296(1)
_diffrn_detector                 Vantec-1
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  'AXS Bruker D8 Advance'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed tube'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      1.7(1)
_exptl_crystal_density_method    flotation
_pd_block_id
2008-10-22T10:11|4FURA_BIS_DIOLO_ADVA|p|Siemens_D5005
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02151
_pd_meas_2theta_range_max        140.69606
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        6356
_pd_meas_scan_method             step
_pd_phase_name                   'Orotaldehyde Monohydrate'
_pd_proc_2theta_range_inc        0.02151
_pd_proc_2theta_range_max        140.69606
_pd_proc_2theta_range_min        4.0
_pd_proc_info_datetime           2008-10-22T10:11:41
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    4214.26     2:   -2426.57     3:    1355.78     4:    105.371    
      5:   -309.214     6:    423.378     7:   -257.972     8:   -104.017    
      9:    444.303    10:   -553.109    11:    465.599    12:   -268.599    
     13:   -5.39316    14:    247.891    15:   -297.504    16:    215.760    
     17:   -84.8993    18:   -49.5779    19:    174.561    20:   -183.669    
     21:    104.167    22:   -14.1060    23:   -29.4390    24:    87.7132    
     25:   -94.9654    26:    71.2255    27:    5.82393    28:   -54.1032    
     29:    77.3530    30:   -47.9593    31:    22.5246    32:    6.96448    
;
_pd_proc_ls_peak_cutoff          0.00040
_pd_proc_ls_pref_orient_corr     'spherical harmonics'
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0004 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0234
_pd_proc_ls_prof_wR_expected     0.0133
_pd_proc_ls_prof_wR_factor       0.0308
_pd_proc_number_of_points        6356
_pd_proc_wavelength              1.540598
_pd_spec_mounting                Capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.40
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_restraints     85
_refine_ls_R_Fsqd_factor         0.04826
_refine_ls_R_I_factor            0.0357
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        0.820
_reflns_d_resolution_low         7.363
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             2253
_cod_data_source_file            jp809076t_si_001.cif
_cod_data_source_block           4FURA_BIS_DIOLO_ADVA_publ
_cod_original_cell_volume        595.671(15)
_cod_database_code               1516384
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O O1 0.38658(10) 0.07428(23) 0.7016(4) 1.0 Uiso 0.03159(14) 4
C C2 0.43669(16) 0.15834(33) 0.6038(5) 1.0 Uiso 0.03159(14) 4
N N3 0.39441(12) 0.24462(27) 0.3519(5) 1.0 Uiso 0.03159(14) 4
H H4 0.3361(5) 0.1876(12) 0.1965(20) 1.0 Uiso 0.05 4
C C5 0.43816(16) 0.34616(32) 0.2205(5) 1.0 Uiso 0.03159(14) 4
O O6 0.39931(11) 0.41857(26) -0.0051(4) 1.0 Uiso 0.03159(14) 4
N N7 0.53437(14) 0.34445(28) 0.3482(4) 1.0 Uiso 0.03159(14) 4
H H8 0.5649(4) 0.4253(11) 0.2521(15) 1.0 Uiso 0.05 4
C C9 0.57808(15) 0.26454(33) 0.6031(6) 1.0 Uiso 0.03159(14) 4
C C10 0.53356(17) 0.16972(31) 0.7319(5) 1.0 Uiso 0.03159(14) 4
H H11 0.5626(5) 0.1505(13) 0.9646(11) 1.0 Uiso 0.05 4
C C12 0.68079(16) 0.27062(32) 0.7149(5) 1.0 Uiso 0.03159(14) 4
O O13 0.29725(11) 0.58833(24) 0.41008(33) 1.0 Uiso 0.03159(14) 4
H H14 0.2303(4) 0.5956(14) 0.3851(24) 1.0 Uiso 0.05 4
O O15 0.29001(12) 0.70770(21) 0.9826(4) 1.0 Uiso 0.03159(14) 4
H H16 0.3097(7) 0.5984(9) 0.9455(18) 1.0 Uiso 0.05 4
H H17 0.2110(5) 0.3429(8) 0.6692(18) 1.0 Uiso 0.05 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
O 16.0 0.047 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
C 20.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
H 24.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
I 0.0 0.000 0.000 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350
66.8776 4.07120 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540598 1.000 K\a~1~ 1
1.544390 0.500 K\a~2~ 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 N3 117.30(20) 1_555 1_555 n
O1 C2 C10 125.08(22) 1_555 1_555 n
N3 C2 C10 117.62(24) 1_555 1_555 n
C2 N3 H4 116.9(6) 1_555 1_555 n
C2 N3 C5 124.96(19) 1_555 1_555 n
H4 N3 C5 110.7(6) 1_555 1_555 n
N3 C5 O6 123.60(21) 1_555 1_555 n
N3 C5 N7 114.55(20) 1_555 1_555 n
O6 C5 N7 121.40(25) 1_555 1_555 n
C5 N7 H8 112.8(4) 1_555 1_555 n
C5 N7 C9 121.46(23) 1_555 1_555 n
H8 N7 C9 124.7(4) 1_555 1_555 n
N7 C9 C10 122.46(20) 1_555 1_555 n
N7 C9 C12 116.25(24) 1_555 1_555 n
C10 C9 C12 120.86(22) 1_555 1_555 n
C2 C10 C9 118.47(21) 1_555 1_555 n
C2 C10 H11 115.9(5) 1_555 1_555 n
C9 C10 H11 119.8(5) 1_555 1_555 n
C9 C12 O13 105.32(19) 1_555 -1_666 n
C9 C12 O15 106.99(23) 1_555 -1_667 n
C9 C12 H17 112.6(4) 1_555 -2_665 n
O13 C12 O15 109.69(19) -1_666 -1_667 n
O13 C12 H17 113.0(5) -1_666 -2_665 n
O15 C12 H17 109.0(5) -1_667 -2_665 n
C12 O13 H14 108.0(7) -1_666 1_555 n
C12 O15 H16 108.0(5) -1_667 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.2663(35) 1_555 n
O1 H14 1.744(6) 2_546 n
C2 O1 1.2663(35) 1_555 n
C2 N3 1.3852(33) 1_555 n
C2 C10 1.4326(33) 1_555 n
N3 C2 1.3852(33) 1_555 n
N3 H4 1.072(8) 1_555 n
N3 C5 1.381(4) 1_555 n
H4 N3 1.072(8) 1_555 n
H4 C5 2.026(10) 1_555 n
H4 O15 1.873(8) 2_546 n
C5 N3 1.381(4) 1_555 n
C5 H4 2.026(10) 1_555 n
C5 O6 1.2239(28) 1_555 n
C5 N7 1.4201(30) 1_555 n
C5 H8 2.050(8) 1_555 n
O6 C5 1.2239(28) 1_555 n
O6 H8 1.985(9) -1_665 n
O6 H16 1.979(9) 1_554 n
N7 C5 1.4201(30) 1_555 n
N7 H8 1.028(9) 1_555 n
N7 C9 1.3751(32) 1_555 n
H8 C5 2.050(8) 1_555 n
H8 O6 1.985(9) -1_665 n
H8 N7 1.028(9) 1_555 n
C9 N7 1.3751(32) 1_555 n
C9 C10 1.349(4) 1_555 n
C9 C12 1.5134(32) 1_555 n
C10 C2 1.4326(33) 1_555 n
C10 C9 1.349(4) 1_555 n
C10 H11 1.100(6) 1_555 n
H11 C10 1.100(6) 1_555 n
C12 C9 1.5134(32) 1_555 n
C12 O13 1.4019(33) -1_666 n
C12 H14 1.972(10) -1_666 n
C12 O15 1.4275(30) -1_667 n
C12 H16 1.962(9) -1_667 n
C12 H17 1.095(8) -2_555 n
O13 C12 1.4019(33) -1_666 n
O13 H14 1.020(7) 1_555 n
H14 O1 1.744(6) 2_556 n
H14 C12 1.972(10) -1_666 n
H14 O13 1.020(7) 1_555 n
O15 H4 1.873(8) 2_556 n
O15 C12 1.4275(30) -1_667 n
O15 H16 0.975(8) 1_555 n
O15 H17 2.063(9) 2_557 n
H16 O6 1.979(9) 1_556 n
H16 C12 1.962(9) -1_667 n
H16 O15 0.975(8) 1_555 n
H17 C12 1.095(8) -2_455 n
H17 O15 2.063(9) 2_547 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
8159.0 0.0 1323691.87500 .
8087.0 0.0 1288801.50000 .
8061.0 0.0 1254743.50000 .
8005.0 0.0 1221500.87500 .
7996.0 0.0 1189054.12500 .
7963.0 0.0 1157386.37500 .
7917.0 0.0 1126483.62500 .
7890.0 0.0 1096327.87500 .
7917.0 0.0 1066901.50000 .
7943.0 0.0 1038189.62500 .
8049.0 0.0 1010176.68750 .
7928.0 0.0 982849.62500 .
7769.0 0.0 956189.50000 .
7718.0 0.0 930184.18750 .
7900.0 0.0 904818.37500 .
7801.0 0.0 880079.75000 .
7790.0 0.0 855952.43750 .
7733.0 0.0 832423.68750 .
7617.0 0.0 809479.81250 .
7566.0 0.0 787108.62500 .
7602.0 0.0 765296.62500 .
7570.0 0.0 744031.93750 .
7653.0 0.0 723301.56250 .
7678.0 0.0 703094.12500 .
7423.0 0.0 683397.87500 .
7572.0 0.0 664200.93750 .
7465.0 0.0 645492.06250 .
7468.0 0.0 627260.43750 .
7481.0 0.0 609494.81250 .
7595.0 0.0 592185.43750 .
7493.0 0.0 575320.81250 .
7454.0 0.0 558891.12500 .
7729.0 0.0 542886.56250 .
7495.0 0.0 527297.75000 .
7487.0 0.0 512113.81250 .
7501.0 0.0 497326.59375 .
7560.0 0.0 482926.21875 .
7446.0 0.0 468904.31250 .
7455.0 0.0 455251.59375 .
7623.0 0.0 441959.21875 .
7526.0 0.0 429019.12500 .
7524.0 0.0 416422.71875 .
7741.0 0.0 404162.65625 .
7587.0 0.0 392230.09375 .
7309.0 0.0 380617.15625 .
7633.0 0.0 369317.09375 .
7544.0 0.0 358321.96875 .
7630.0 0.0 347625.09375 .
7491.0 0.0 337217.96875 .
7553.0 0.0 327094.53125 .
7537.0 0.0 317247.84375 .
7581.0 0.0 307671.68750 .
7514.0 0.0 298358.37500 .
7549.0 0.0 289302.28125 .
7383.0 0.0 280496.93750 .
7613.0 0.0 271936.34375 .
7640.0 0.0 263614.46875 .
7681.0 0.0 255525.31250 .
7606.0 0.0 247663.10938 .
7600.0 0.0 240022.20313 .
7434.0 0.0 232597.43750 .
7486.0 0.0 225383.25000 .
7476.0 0.0 218373.92188 .
7633.0 0.0 211565.00000 .
7572.0 0.0 204951.26563 .
7383.0 0.0 198527.39063 .
7511.0 0.0 192288.92188 .
7606.0 0.0 186231.10938 .
7506.0 0.0 180349.59375 .
7664.0 0.0 174639.07813 .
7559.0 0.0 169096.15625 .
7438.0 0.0 163715.82813 .
7489.0 0.0 158494.23438 .
7657.0 0.0 153427.10938 .
7461.0 0.0 148510.53125 .
7622.0 0.0 143740.43750 .
7598.0 0.0 139113.34375 .
7529.0 0.0 134625.04688 .
7546.0 0.0 130272.13281 .
7685.0 0.0 126050.96094 .
7538.0 0.0 121958.07813 .
7634.0 0.0 117990.21875 .
7692.0 0.0 114143.75781 .
7576.0 0.0 110415.53906 .
7635.0 0.0 106802.50781 .
7665.0 0.0 103301.42188 .
7529.0 0.0 99909.33594 .
7657.0 0.0 96623.22656 .
7536.0 0.0 93440.20313 .
7617.0 0.0 90357.51563 .
7635.0 0.0 87372.27344 .
7560.0 0.0 84481.82031 .
7538.0 0.0 81683.72656 .
7674.0 0.0 78975.42188 .
7706.0 0.0 76353.96094 .
7667.0 0.0 73817.35156 .
7533.0 0.0 71363.08594 .
7612.0 0.0 68988.78906 .
7778.0 0.0 66692.23438 .
7746.0 0.0 64471.15625 .
7804.0 0.0 62323.55469 .
7719.0 0.0 60247.13281 .
7542.0 0.0 58239.96875 .
7695.0 0.0 56299.99609 .
7701.0 0.0 54425.30859 .
7729.0 0.0 52613.95313 .
7765.0 0.0 50864.16016 .
7807.0 0.0 49174.01563 .
7804.0 0.0 47541.80078 .
7792.0 0.0 45965.83594 .
7857.0 0.0 44444.41797 .
7685.0 0.0 42975.87500 .
7584.0 0.0 41558.68750 .
7631.0 0.0 40191.29688 .
7606.0 0.0 38872.12500 .
7573.0 0.0 37599.76953 .
7619.0 0.0 36372.80078 .
7612.0 0.0 35189.83203 .
7698.0 0.0 34049.40234 .
7589.0 0.0 32950.32031 .
7769.0 0.0 31891.22656 .
7742.0 0.0 30870.90625 .
7608.0 0.0 29888.08594 .
7738.0 0.0 28941.63672 .
7869.0 0.0 28030.36914 .
7881.0 0.0 27153.20898 .
7833.0 0.0 26308.97852 .
7954.0 0.0 25496.69336 .
7845.0 0.0 24715.25977 .
7816.0 0.0 23963.71680 .
7855.0 0.0 23241.06250 .
7735.0 0.0 22546.34961 .
7861.0 0.0 21878.64258 .
7841.0 0.0 21237.05859 .
7802.0 0.0 20620.72852 .
7738.0 0.0 20028.77930 .
7720.0 0.0 19460.42188 .
7817.0 0.0 18914.79297 .
7769.0 0.0 18391.18555 .
7931.0 0.0 17888.78320 .
7886.0 0.0 17406.87109 .
7908.0 0.0 16944.74609 .
7685.0 0.0 16501.71875 .
7876.0 0.0 16077.10059 .
7838.0 0.0 15670.23145 .
7911.0 0.0 15280.48535 .
7971.0 0.0 14907.26270 .
7799.0 0.0 14549.95215 .
7821.0 0.0 14207.97363 .
7820.0 0.0 13880.75684 .
7864.0 0.0 13567.78711 .
7855.0 0.0 13268.49902 .
7744.0 0.0 12982.41211 .
7811.0 0.0 12709.01270 .
7829.0 0.0 12447.82813 .
7895.0 0.0 12198.37793 .
7899.0 0.0 11960.21387 .
8002.0 0.0 11732.93262 .
7771.0 0.0 11516.06445 .
7853.0 0.0 11309.21582 .
7837.0 0.0 11111.99707 .
7803.0 0.0 10924.02148 .
7873.0 0.0 10744.91504 .
7907.0 0.0 10574.30859 .
7895.0 0.0 10411.86914 .
7834.0 0.0 10257.25293 .
8020.0 0.0 10110.13867 .
8006.0 0.0 9970.20801 .
7909.0 0.0 9837.15430 .
7793.0 0.0 9710.68555 .
7888.0 0.0 9590.53027 .
7958.0 0.0 9476.39258 .
7864.0 0.0 9368.02930 .
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3018.0 0.0003313 2959.79395 3076.48462
3078.0 0.0003249 2960.64746 3077.20068
2985.0 0.0003350 2961.51172 3077.91870
3051.0 0.0003278 2962.38892 3078.63281
3180.0 0.0003145 2963.27783 3079.35107
3068.0 0.0003259 2964.18066 3080.06641
3115.0 0.0003210 2965.09595 3080.78516
3042.0 0.0003287 2966.02344 3081.50708
3119.0 0.0003206 2966.96558 3082.23462
3186.0 0.0003139 2967.92114 3082.96558
3079.0 0.0003248 2968.88916 3083.70166
2998.0 0.0003336 2969.87378 3084.43921
3005.0 0.0003328 2970.87109 3085.18823
3068.0 0.0003259 2971.88184 3085.94312
3222.0 0.0003104 2972.90918 3086.70508
3091.0 0.0003235 2973.94897 3087.47778
3095.0 0.0003231 2975.00488 3088.25903
3175.0 0.0003150 2976.07495 3089.05005
3012.0 0.0003320 2977.15918 3089.85522
3175.0 0.0003150 2978.26050 3090.66602
3103.0 0.0003223 2979.37476 3091.49097
3137.0 0.0003188 2980.50513 3092.33154
3104.0 0.0003222 2981.65063 3093.18018
3145.0 0.0003180 2982.81104 3094.04614
3110.0 0.0003215 2983.98682 3094.92432
3126.0 0.0003199 2985.17822 3095.81665
3127.0 0.0003198 2986.38403 3096.72534
3197.0 0.0003128 2987.60718 3097.65308
3147.0 0.0003178 2988.84302 3098.59302
3122.0 0.0003203 2990.09497 3099.54590
3106.0 0.0003220 2991.36353 3100.51660
3095.0 0.0003231 2992.64404 3101.50244
3125.0 0.0003200 2993.94165 3102.50684
3154.0 0.0003171 2995.25244 3103.52783
3132.0 0.0003193 2996.58008 3104.56494
3148.0 0.0003177 2997.92139 3105.61841
3051.0 0.0003278 2999.27686 3106.68896
3107.0 0.0003219 3000.64551 3107.77515
3082.0 0.0003245 3002.02954 3108.88110
3060.0 0.0003268 3003.42627 3109.99976
3146.0 0.0003179 3004.83716 3111.13965
3112.0 0.0003213 3006.25952 3112.29199
3159.0 0.0003166 3007.69580 3113.46216
3123.0 0.0003202 3009.14526 3114.64282
3083.0 0.0003244 3010.60547 3115.84155
3065.0 0.0003263 3012.07739 3117.05396
3232.0 0.0003094 3013.56250 3118.28247
3052.0 0.0003277 3015.05762 3119.52271
3144.0 0.0003181 3016.56201 3120.77734
3069.0 0.0003258 3018.07813 3122.04736
3268.0 0.0003060 3019.60400 3123.33032
3150.0 0.0003175 3021.13696 3124.61841
3190.0 0.0003135 3022.68042 3125.92212
3156.0 0.0003169 3024.23218 3127.23535
3141.0 0.0003184 3025.79004 3128.55591
3154.0 0.0003171 3027.35547 3129.88818
3170.0 0.0003155 3028.92627 3131.22607
3082.0 0.0003245 3030.50317 3132.57373
3084.0 0.0003243 3032.08423 3133.92383
3206.0 0.0003119 3033.67163 3135.28198
3073.0 0.0003254 3035.25977 3136.64429
3108.0 0.0003218 3036.85107 3138.00781
3104.0 0.0003222 3038.44531 3139.37646
3122.0 0.0003203 3040.03931 3140.74170
3121.0 0.0003204 3041.63354 3142.11011
3055.0 0.0003273 3043.22729 3143.48120
3290.0 0.0003040 3044.82007 3144.84521
3148.0 0.0003177 3046.40894 3146.20459
3186.0 0.0003139 3047.99585 3147.56421
3201.0 0.0003124 3049.57886 3148.91479
3215.0 0.0003110 3051.15381 3150.25903
3179.0 0.0003146 3052.72437 3151.60010
3072.0 0.0003255 3054.28857 3152.92578
3126.0 0.0003199 3055.84302 3154.24561
3191.0 0.0003134 3057.38647 3155.54956
3110.0 0.0003215 3058.92065 3156.84155
3146.0 0.0003179 3060.44385 3158.11865
3095.0 0.0003231 3061.95239 3159.37915
3189.0 0.0003136 3063.44922 3160.62622
3175.0 0.0003150 3064.92871 3161.85327
3123.0 0.0003202 3066.39209 3163.05615
3166.0 0.0003159 3067.83862 3164.24268
3136.0 0.0003189 3069.26636 3165.40723
3258.0 0.0003069 3070.67212 3166.54565
3196.0 0.0003129 3072.05908 3167.65796
3172.0 0.0003153 3073.42139 3168.74512
3171.0 0.0003154 3074.75977 3169.80518
3186.0 0.0003139 3076.07446 3170.84033
3249.0 0.0003078 3077.36255 3171.83960
3123.0 0.0003202 3078.62256 3172.80957
3120.0 0.0003205 3079.85376 3173.75146
3154.0 0.0003171 3081.05542 3174.65552
3185.0 0.0003140 3082.22388 3175.52783
3166.0 0.0003159 3083.36035 3176.36035
3163.0 0.0003162 3084.46240 3177.15723
3149.0 0.0003176 3085.52881 3177.92090
3085.0 0.0003241 3086.55859 3178.64282
3193.0 0.0003132 3087.55005 3179.32739
3187.0 0.0003138 3088.50366 3179.97119
3145.0 0.0003180 3089.41602 3180.57202
3111.0 0.0003214 3090.28662 3181.13281
3191.0 0.0003134 3091.11499 3181.65259
3157.0 0.0003168 3091.89941 3182.12378
3110.0 0.0003215 3092.63843 3182.55200
3090.0 0.0003236 3093.33130 3182.94336
3233.0 0.0003093 3093.97729 3183.28418
3084.0 0.0003243 3094.57397 3183.57959
3204.0 0.0003121 3095.12280 3183.83057
3151.0 0.0003174 3095.62231 3184.03296
3167.0 0.0003158 3096.07031 3184.19067
3175.0 0.0003150 3096.46655 3184.30371
3127.0 0.0003198 3096.81128 3184.36646
3137.0 0.0003188 3097.10278 3184.38672
3184.0 0.0003141 3097.34033 3184.35571
3155.0 0.0003170 3097.52417 3184.27563
3237.0 0.0003089 3097.65356 3184.15723
3070.0 0.0003257 3097.72852 3183.99023
3136.0 0.0003189 3097.74878 3183.77783
3246.0 0.0003081 3097.71338 3183.52100
3156.0 0.0003169 3097.62402 3183.21875
3250.0 0.0003077 3097.47998 3182.87598
3148.0 0.0003177 3097.28101 3182.49023
3174.0 0.0003151 3097.02832 3182.06226
3082.0 0.0003245 3096.72119 3181.59546
3260.0 0.0003067 3096.36230 3181.08740
3152.0 0.0003173 3095.95117 3180.54565
3181.0 0.0003144 3095.48853 3179.96655
3144.0 0.0003181 3094.97705 3179.35596
3181.0 0.0003144 3094.41675 3178.71460
3131.0 0.0003194 3093.81006 3178.04077
3138.0 0.0003187 3093.15771 3177.34106
3137.0 0.0003188 3092.46338 3176.61719
3314.0 0.0003018 3091.72876 3175.86938
3173.0 0.0003152 3090.95483 3175.10791
3222.0 0.0003104 3090.14551 3174.32788
3159.0 0.0003166 3089.30444 3173.53589
3250.0 0.0003077 3088.43262 3172.73486
3181.0 0.0003144 3087.53589 3171.93188
3216.0 0.0003109 3086.61841 3171.12842
3140.0 0.0003185 3085.68140 3170.32837
3104.0 0.0003222 3084.73291 3169.53955
3124.0 0.0003201 3083.77466 3168.76270
3205.0 0.0003120 3082.81445 3168.00659
3223.0 0.0003103 3081.85547 3167.27979
3148.0 0.0003177 3080.90527 3166.58081
3122.0 0.0003203 3079.97021 3165.92065
3177.0 0.0003148 3079.05566 3165.30786
3165.0 0.0003160 3078.17065 3164.74585
3188.0 0.0003137 3077.32153 3164.24902
3170.0 0.0003155 3076.51587 3163.81665
3148.0 0.0003177 3075.76440 3163.46143
3209.0 0.0003116 3075.07520 3163.19531
3173.0 0.0003152 3074.45679 3163.02466
3261.0 0.0003067 3073.92017 3162.95996
3139.0 0.0003186 3073.47778 3163.01099
3219.0 0.0003107 3073.13843 3163.18921
3228.0 0.0003098 3072.91626 3163.51147
3232.0 0.0003094 3072.82178 3163.98291
3202.0 0.0003123 3072.87012 3164.61914
3095.0 0.0003231 3073.07471 3165.43213
3076.0 0.0003251 3073.44995 3166.44189
3233.0 0.0003093 3074.01074 3167.66040
3206.0 0.0003119 3074.77466 3169.09912
3263.0 0.0003065 3075.75854 3170.77881
3198.0 0.0003127 3076.98022 3172.71997
3201.0 0.0003124 3078.45679 3174.93408
3162.0 0.0003163 3080.20947 3177.44507
3224.0 0.0003102 3082.25757 3180.26440
3221.0 0.0003105 3084.62646 3183.42310
3237.0 0.0003089 3087.33179 3186.93579
3226.0 0.0003100 3090.40063 3190.82520
3131.0 0.0003194 3093.86206 3195.13013
3166.0 0.0003159 3097.73193 3199.85156
3176.0 0.0003149 3102.04224 3205.02930
3135.0 0.0003190 3106.82202 3210.68579
3201.0 0.0003124 3112.10010 3216.85327
3262.0 0.0003066 3117.90112 3223.55200
3240.0 0.0003086 3124.26611 3230.82520
3242.0 0.0003085 3131.22241 3238.69897
3242.0 0.0003085 3138.80518 3247.20386
3368.0 0.0002969 3147.04321 3256.37012
3200.0 0.0003125 3155.98633 3266.24805
3321.0 0.0003011 3165.66675 3276.86719
3267.0 0.0003061 3176.11670 3288.25586
3276.0 0.0003053 3187.39478 3300.47559
3244.0 0.0003083 3199.53394 3313.55664
3300.0 0.0003030 3212.57153 3327.53491
3276.0 0.0003053 3226.58350 3342.48438
3378.0 0.0002960 3241.57813 3358.41162
3276.0 . . .
3257.0 . . .
3215.0 . . .
3279.0 . . .
3326.0 . . .
3297.0 . . .
3286.0 . . .
3349.0 . . .
3300.0 . . .
3387.0 . . .
3249.0 . . .
3282.0 . . .
3254.0 . . .
3249.0 . . .
3340.0 . . .
3255.0 . . .
3415.0 . . .
3346.0 . . .
3410.0 . . .
3431.0 . . .
3342.0 . . .
3390.0 . . .
3341.0 . . .
3367.0 . . .
3398.0 . . .
3455.0 . . .
3416.0 . . .
3390.0 . . .
3365.0 . . .
3305.0 . . .
3298.0 . . .
3279.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 50999464
