# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:19:59 2021
#   Inital geometry file: a 146 line input string
#   Ligand name: 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(CN4CCCC4)cc3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QWQ  QWQ  4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine  ligand  61  31  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QWQ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QWQ  C10   C  CR6   0  -0.038   8.2702  -26.9242   8.1448
 QWQ  C13   C  CR16  0  -0.272   8.1979  -25.1102   4.8330
 QWQ  C15   C  CH2   0  -0.339   9.5424  -25.3293   2.7190
 QWQ  C17   C  CH2   0  -0.276   8.6216  -24.8405   0.5304
 QWQ  C20   C  CH2   0  -0.272   7.9243  -26.7553   1.5950
 QWQ  C21   C  CR16  0  -0.299   9.9045  -26.7818   4.7507
 QWQ  C22   C  CR16  0  -0.281   9.6020  -27.1566   6.0539
 QWQ  C24   C  CH3   0  -0.761   8.8518  -24.6505   9.0881
 QWQ  C26   C  CR6   0   0.346   7.3225  -23.8812  13.0339
 QWQ  C28   C  CH3   0  -0.439   5.7449  -22.3089  12.2265
 QWQ  C01   C  CH3   0  -0.440  10.5066  -26.8922  14.9595
 QWQ  C03   C  CR6   0   0.349   8.9194  -25.4396  13.9668
 QWQ  C04   C  CR16  0  -0.462   8.8800  -26.1814  12.7875
 QWQ  C05   C  CR6   0   0.058   8.0666  -25.7690  11.7378
 QWQ  C06   C  CR6   0  -0.046   8.0189  -26.5769  10.4990
 QWQ  C07   C  CR16  0  -0.091   7.6464  -27.9151  10.5896
 QWQ  C09   C  CR16  0  -0.092   7.8831  -28.2429   8.3660
 QWQ  C11   C  CR6   0   0.008   8.5991  -26.5048   6.7650
 QWQ  C12   C  CR16  0  -0.271   7.8982  -25.4756   6.1338
 QWQ  C14   C  CR6   0   0.101   9.2124  -25.7535   4.1250
 QWQ  C18   C  CH2   0  -0.465   7.4002  -25.2931  -0.2714
 QWQ  C19   C  CH2   0  -0.464   6.9356  -26.5828   0.4403
 QWQ  C23   C  CR6   0   0.155   8.3567  -26.0576   9.2424
 QWQ  C25   C  CR16  0  -0.449   7.2856  -24.6240  11.8570
 QWQ  C29   C  CR6   0   0.168   8.1472  -24.2823  14.0893
 QWQ  C31   C  CH3   0  -0.409   7.2789  -23.9236  16.2272
 QWQ  N08   N  N     0  -0.404   7.5797  -28.7395   9.5554
 QWQ  N16   N  NR5   0  -0.420   8.3943  -25.4054   1.8486
 QWQ  O27   O  O2    0  -0.463   6.6078  -22.7646  13.2498
 QWQ  O30   O  O2    0  -0.481   8.2070  -23.5352  15.2224
 QWQ  H131  H  HCR6  0   0.247   7.6346  -24.3168   4.3570
 QWQ  H152  H  HCH2  0   0.209  10.3857  -25.9337   2.3420
 QWQ  H151  H  HCH2  0   0.249   9.8896  -24.2913   2.7308
 QWQ  H171  H  HCH2  0   0.191   9.5444  -25.2366   0.0723
 QWQ  H172  H  HCH2  0   0.233   8.7278  -23.7548   0.5851
 QWQ  H201  H  HCH2  0   0.235   7.4719  -27.1941   2.4858
 QWQ  H202  H  HCH2  0   0.190   8.7544  -27.4165   1.2912
 QWQ  H211  H  HCR6  0   0.250  10.6924  -27.3002   4.2168
 QWQ  H221  H  HCR6  0   0.252  10.1613  -27.9571   6.5232
 QWQ  H242  H  HCH3  0   0.257   8.0320  -23.9482   8.9263
 QWQ  H243  H  HCH3  0   0.261   9.3783  -24.3196   9.9818
 QWQ  H241  H  HCH3  0   0.260   9.5273  -24.5607   8.2393
 QWQ  H283  H  HCH3  0   0.262   5.2730  -21.4047  12.6023
 QWQ  H282  H  HCH3  0   0.228   6.2884  -22.0657  11.3097
 QWQ  H281  H  HCH3  0   0.230   4.9673  -23.0403  11.9924
 QWQ  H013  H  HCH3  0   0.262  11.0400  -26.9453  15.9052
 QWQ  H012  H  HCH3  0   0.230   9.9270  -27.8099  14.8310
 QWQ  H011  H  HCH3  0   0.230  11.2340  -26.8173  14.1477
 QWQ  H041  H  HCR6  0   0.279   9.4904  -27.0660  12.6678
 QWQ  H071  H  HCR6  0   0.260   7.3846  -28.3295  11.5582
 QWQ  H091  H  HCR6  0   0.260   7.8131  -28.9242   7.5241
 QWQ  H121  H  HCR6  0   0.249   7.1027  -24.9650   6.6626
 QWQ  H181  H  HCH2  0   0.234   6.6180  -24.5344  -0.2431
 QWQ  H182  H  HCH2  0   0.233   7.6509  -25.4594  -1.3184
 QWQ  H192  H  HCH2  0   0.234   5.9181  -26.4716   0.8162
 QWQ  H191  H  HCH2  0   0.233   6.9418  -27.4504  -0.2185
 QWQ  H251  H  HCR6  0   0.276   6.6456  -24.3309  11.0359
 QWQ  H311  H  HCH3  0   0.237   7.3742  -23.2115  17.0449
 QWQ  H312  H  HCH3  0   0.221   6.2502  -23.8976  15.8598
 QWQ  H313  H  HCH3  0   0.222   7.4903  -24.9252  16.6094
 QWQ  O02   O  O2    0  -0.464   9.6773  -25.7484  15.0322

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 QWQ  C18  C17   single    1.530  0.020  1.530
 QWQ  C18  C19   single    1.545  0.020  1.545
 QWQ  C17  N16   single    1.452  0.020  1.452
 QWQ  C19  C20   single    1.530  0.020  1.530
 QWQ  C20  N16   single    1.452  0.020  1.452
 QWQ  N16  C15   single    1.443  0.020  1.443
 QWQ  C15  C14   single    1.505  0.020  1.505
 QWQ  C14  C21   aromatic  1.389  0.020  1.389
 QWQ  C14  C13   aromatic  1.394  0.020  1.394
 QWQ  C21  C22   aromatic  1.389  0.020  1.389
 QWQ  C13  C12   aromatic  1.384  0.020  1.384
 QWQ  C22  C11   aromatic  1.391  0.020  1.391
 QWQ  C12  C11   aromatic  1.396  0.020  1.396
 QWQ  C11  C10   single    1.479  0.020  1.479
 QWQ  C10  C09   aromatic  1.392  0.020  1.392
 QWQ  C10  C23   aromatic  1.401  0.020  1.401
 QWQ  C09  N08   aromatic  1.324  0.020  1.324
 QWQ  C24  C23   single    1.500  0.020  1.500
 QWQ  C23  C06   aromatic  1.401  0.020  1.401
 QWQ  N08  C07   aromatic  1.324  0.020  1.324
 QWQ  C06  C07   aromatic  1.392  0.020  1.392
 QWQ  C06  C05   single    1.480  0.020  1.480
 QWQ  C05  C25   aromatic  1.391  0.020  1.391
 QWQ  C05  C04   aromatic  1.390  0.020  1.390
 QWQ  C25  C26   aromatic  1.392  0.020  1.392
 QWQ  C28  O27   single    1.414  0.020  1.414
 QWQ  C04  C03   aromatic  1.394  0.020  1.394
 QWQ  C26  O27   single    1.343  0.020  1.343
 QWQ  C26  C29   aromatic  1.398  0.020  1.398
 QWQ  C03  C29   aromatic  1.397  0.020  1.397
 QWQ  C03  O02   single    1.343  0.020  1.343
 QWQ  C29  O30   single    1.358  0.020  1.358
 QWQ  C01  O02   single    1.415  0.020  1.415
 QWQ  O30  C31   single    1.422  0.020  1.422
 QWQ  C13  H131  single    0.930  0.020  1.080
 QWQ  C15  H152  single    0.970  0.020  1.090
 QWQ  C15  H151  single    0.970  0.020  1.090
 QWQ  C17  H171  single    0.970  0.020  1.090
 QWQ  C17  H172  single    0.970  0.020  1.090
 QWQ  C20  H201  single    0.970  0.020  1.090
 QWQ  C20  H202  single    0.970  0.020  1.090
 QWQ  C21  H211  single    0.930  0.020  1.080
 QWQ  C22  H221  single    0.930  0.020  1.080
 QWQ  C24  H242  single    0.970  0.020  1.090
 QWQ  C24  H243  single    0.970  0.020  1.090
 QWQ  C24  H241  single    0.970  0.020  1.090
 QWQ  C28  H283  single    0.970  0.020  1.090
 QWQ  C28  H282  single    0.970  0.020  1.090
 QWQ  C28  H281  single    0.970  0.020  1.090
 QWQ  C01  H013  single    0.970  0.020  1.090
 QWQ  C01  H012  single    0.970  0.020  1.090
 QWQ  C01  H011  single    0.970  0.020  1.090
 QWQ  C04  H041  single    0.930  0.020  1.080
 QWQ  C07  H071  single    0.930  0.020  1.080
 QWQ  C09  H091  single    0.930  0.020  1.080
 QWQ  C12  H121  single    0.930  0.020  1.080
 QWQ  C18  H181  single    0.970  0.020  1.090
 QWQ  C18  H182  single    0.970  0.020  1.090
 QWQ  C19  H192  single    0.970  0.020  1.090
 QWQ  C19  H191  single    0.970  0.020  1.090
 QWQ  C25  H251  single    0.930  0.020  1.080
 QWQ  C31  H311  single    0.970  0.020  1.090
 QWQ  C31  H312  single    0.970  0.020  1.090
 QWQ  C31  H313  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QWQ  C23   C10  C11   122.80  3.000
 QWQ  C23   C10  C09   118.60  3.000
 QWQ  C11   C10  C09   118.59  3.000
 QWQ  H131  C13  C14   119.55  3.000
 QWQ  H131  C13  C12   119.59  3.000
 QWQ  C14   C13  C12   120.86  3.000
 QWQ  H151  C15  H152  106.30  3.000
 QWQ  H151  C15  N16   108.00  3.000
 QWQ  H152  C15  N16   111.90  3.000
 QWQ  H151  C15  C14   109.07  3.000
 QWQ  H152  C15  C14   109.40  3.000
 QWQ  N16   C15  C14   111.97  3.000
 QWQ  H172  C17  H171  107.23  3.000
 QWQ  H172  C17  N16   110.88  3.000
 QWQ  H171  C17  N16   111.59  3.000
 QWQ  H172  C17  C18   113.45  3.000
 QWQ  H171  C17  C18   110.12  3.000
 QWQ  N16   C17  C18   103.64  3.000
 QWQ  H202  C20  H201  107.19  3.000
 QWQ  H202  C20  N16   111.19  3.000
 QWQ  H201  C20  N16   111.44  3.000
 QWQ  H202  C20  C19   110.23  3.000
 QWQ  H201  C20  C19   113.18  3.000
 QWQ  N16   C20  C19   103.67  3.000
 QWQ  H211  C21  C14   119.65  3.000
 QWQ  H211  C21  C22   119.43  3.000
 QWQ  C14   C21  C22   120.92  3.000
 QWQ  H221  C22  C11   119.79  3.000
 QWQ  H221  C22  C21   119.55  3.000
 QWQ  C11   C22  C21   120.66  3.000
 QWQ  H241  C24  H243  108.36  3.000
 QWQ  H241  C24  H242  107.30  3.000
 QWQ  H243  C24  H242  106.82  3.000
 QWQ  H241  C24  C23   111.25  3.000
 QWQ  H243  C24  C23   111.12  3.000
 QWQ  H242  C24  C23   111.77  3.000
 QWQ  O27   C26  C29   115.53  3.000
 QWQ  C29   C26  C25   120.05  3.000
 QWQ  O27   C26  C25   124.42  3.000
 QWQ  H281  C28  H282  108.84  3.000
 QWQ  H281  C28  H283  108.77  3.000
 QWQ  H282  C28  H283  108.71  3.000
 QWQ  H281  C28  O27   111.93  3.000
 QWQ  H282  C28  O27   112.04  3.000
 QWQ  H283  C28  O27   106.42  3.000
 QWQ  H011  C01  H012  108.86  3.000
 QWQ  H011  C01  H013  108.85  3.000
 QWQ  H012  C01  H013  108.75  3.000
 QWQ  H011  C01  O02   111.90  3.000
 QWQ  H012  C01  O02   111.97  3.000
 QWQ  H013  C01  O02   106.41  3.000
 QWQ  O02   C03  C29   115.65  3.000
 QWQ  O02   C03  C04   124.38  3.000
 QWQ  C29   C03  C04   119.97  3.000
 QWQ  H041  C04  C05   119.29  3.000
 QWQ  H041  C04  C03   120.87  3.000
 QWQ  C05   C04  C03   119.83  3.000
 QWQ  C25   C05  C06   120.20  3.000
 QWQ  C25   C05  C04   120.52  3.000
 QWQ  C06   C05  C04   119.27  3.000
 QWQ  C23   C06  C07   118.64  3.000
 QWQ  C07   C06  C05   118.62  3.000
 QWQ  C23   C06  C05   122.73  3.000
 QWQ  H071  C07  N08   116.56  3.000
 QWQ  H071  C07  C06   119.31  3.000
 QWQ  N08   C07  C06   124.13  3.000
 QWQ  H091  C09  N08   116.53  3.000
 QWQ  H091  C09  C10   119.30  3.000
 QWQ  N08   C09  C10   124.17  3.000
 QWQ  C12   C11  C22   118.43  3.000
 QWQ  C12   C11  C10   121.27  3.000
 QWQ  C22   C11  C10   120.28  3.000
 QWQ  H121  C12  C11   119.71  3.000
 QWQ  H121  C12  C13   119.56  3.000
 QWQ  C11   C12  C13   120.72  3.000
 QWQ  C21   C14  C15   121.35  3.000
 QWQ  C21   C14  C13   118.39  3.000
 QWQ  C15   C14  C13   120.25  3.000
 QWQ  H182  C18  H181  107.24  3.000
 QWQ  H182  C18  C19   112.62  3.000
 QWQ  H181  C18  C19   110.70  3.000
 QWQ  H182  C18  C17   111.42  3.000
 QWQ  H181  C18  C17   110.70  3.000
 QWQ  C19   C18  C17   104.22  3.000
 QWQ  H191  C19  H192  107.16  3.000
 QWQ  H191  C19  C18   112.62  3.000
 QWQ  H192  C19  C18   110.75  3.000
 QWQ  H191  C19  C20   111.28  3.000
 QWQ  H192  C19  C20   110.76  3.000
 QWQ  C18   C19  C20   104.33  3.000
 QWQ  C06   C23  C24   121.31  3.000
 QWQ  C06   C23  C10   117.29  3.000
 QWQ  C24   C23  C10   121.34  3.000
 QWQ  H251  C25  C05   119.35  3.000
 QWQ  H251  C25  C26   120.86  3.000
 QWQ  C05   C25  C26   119.78  3.000
 QWQ  O30   C29  C03   120.30  3.000
 QWQ  O30   C29  C26   119.85  3.000
 QWQ  C03   C29  C26   119.84  3.000
 QWQ  H313  C31  H312  108.76  3.000
 QWQ  H313  C31  H311  108.67  3.000
 QWQ  H312  C31  H311  108.63  3.000
 QWQ  H313  C31  O30   111.79  3.000
 QWQ  H312  C31  O30   111.73  3.000
 QWQ  H311  C31  O30   107.16  3.000
 QWQ  C09   N08  C07   117.17  3.000
 QWQ  C20   N16  C17   104.70  3.000
 QWQ  C20   N16  C15   114.34  3.000
 QWQ  C17   N16  C15   113.74  3.000
 QWQ  C28   O27  C26   118.44  3.000
 QWQ  C31   O30  C29   114.24  3.000
 QWQ  C03   O02  C01   118.41  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 QWQ  CONST_01  C21   C22  C11  C10   180.00   0.0  0
 QWQ  CONST_02  C13   C12  C11  C10   180.00   0.0  0
 QWQ  CONST_03  C07   N08  C09  C10     0.00   0.0  0
 QWQ  CONST_04  C07   C06  C23  C10     0.00   0.0  0
 QWQ  CONST_05  C05   C06  C23  C10   180.00   0.0  0
 QWQ  CONST_06  C22   C21  C14  C13     0.00   0.0  0
 QWQ  CONST_07  C22   C11  C12  C13     0.00   0.0  0
 QWQ  CONST_08  C12   C13  C14  C21     0.00   0.0  0
 QWQ  CONST_09  C12   C11  C22  C21     0.00   0.0  0
 QWQ  CONST_12  C06   C05  C25  C26   180.00   0.0  0
 QWQ  CONST_13  C04   C05  C25  C26     0.00   0.0  0
 QWQ  CONST_14  C04   C03  C29  C26     0.00   0.0  0
 QWQ  CONST_15  C06   C05  C04  C03   180.00   0.0  0
 QWQ  CONST_16  C25   C05  C04  C03     0.00   0.0  0
 QWQ  CONST_17  C25   C26  C29  C03     0.00   0.0  0
 QWQ  CONST_20  N08   C07  C06  C05   180.00   0.0  0
 QWQ  CONST_21  C29   C26  C25  C05     0.00   0.0  0
 QWQ  CONST_22  C29   C03  C04  C05     0.00   0.0  0
 QWQ  CONST_23  C11   C10  C23  C06   180.00   0.0  0
 QWQ  CONST_24  C09   C10  C23  C06     0.00   0.0  0
 QWQ  CONST_25  C09   N08  C07  C06     0.00   0.0  0
 QWQ  CONST_28  C14   C21  C22  C11     0.00   0.0  0
 QWQ  CONST_29  C14   C13  C12  C11     0.00   0.0  0
 QWQ  CONST_30  N08   C09  C10  C11   180.00   0.0  0
 QWQ  CONST_32  N08   C09  C10  C23     0.00   0.0  0
 QWQ  CONST_33  N08   C07  C06  C23     0.00   0.0  0
 QWQ  CONST_35  C22   C21  C14  C15   180.00   0.0  0
 QWQ  CONST_36  C12   C13  C14  C15   180.00   0.0  0
 QWQ  CONST_37  C11   C10  C23  C24     0.00   0.0  0
 QWQ  CONST_38  C09   C10  C23  C24   180.00   0.0  0
 QWQ  CONST_39  C07   C06  C23  C24   180.00   0.0  0
 QWQ  CONST_40  C05   C06  C23  C24     0.00   0.0  0
 QWQ  CONST_41  O02   C03  C29  C26   180.00   0.0  0
 QWQ  CONST_42  O27   C26  C29  C03   180.00   0.0  0
 QWQ  CONST_43  O30   C29  C03  C04   180.00   0.0  0
 QWQ  CONST_44  O27   C26  C25  C05   180.00   0.0  0
 QWQ  CONST_45  O02   C03  C04  C05   180.00   0.0  0
 QWQ  CONST_46  O30   C29  C26  C25   180.00   0.0  0
 QWQ  CONST_47  H221  C22  C11  C10     0.00   0.0  0
 QWQ  CONST_48  H121  C12  C11  C10     0.00   0.0  0
 QWQ  CONST_49  H211  C21  C14  C13   180.00   0.0  0
 QWQ  CONST_50  H131  C13  C14  C21   180.00   0.0  0
 QWQ  CONST_51  H251  C25  C05  C04   180.00   0.0  0
 QWQ  CONST_52  H071  C07  C06  C05     0.00   0.0  0
 QWQ  CONST_53  H041  C04  C05  C06     0.00   0.0  0
 QWQ  CONST_54  H091  C09  N08  C07   180.00   0.0  0
 QWQ  Var_01    C20   C19  C18  C17     0.36  30.0  1
 QWQ  Var_02    C19   C20  N16  C17   -42.96  30.0  1
 QWQ  Var_03    C18   C17  N16  C20    43.21  30.0  1
 QWQ  Var_04    N16   C20  C19  C18    25.21  30.0  1
 QWQ  Var_05    N16   C17  C18  C19   -25.80  30.0  1
 QWQ  Var_06    N16   C15  C14  C13   -56.95  30.0  2
 QWQ  Var_07    C14   C15  N16  C17   172.33  30.0  3
 QWQ  Var_08    C25   C26  O27  C28     0.69  30.0  1
 QWQ  Var_09    C04   C03  O02  C01     0.74  30.0  2
 QWQ  Var_10    H242  C24  C23  C10    93.07  30.0  2
 QWQ  Var_11    H283  C28  O27  C26  -179.85  30.0  3
 QWQ  Var_12    H013  C01  O02  C03   178.87  30.0  3
 QWQ  Var_13    H311  C31  O30  C29  -175.92  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 QWQ  plan-1  C10   0.020
 QWQ  plan-1  C24   0.020
 QWQ  plan-1  C05   0.020
 QWQ  plan-1  C06   0.020
 QWQ  plan-1  C07   0.020
 QWQ  plan-1  C09   0.020
 QWQ  plan-1  C11   0.020
 QWQ  plan-1  C23   0.020
 QWQ  plan-1  N08   0.020
 QWQ  plan-1  H071  0.020
 QWQ  plan-1  H091  0.020
 QWQ  plan-2  C26   0.020
 QWQ  plan-2  C03   0.020
 QWQ  plan-2  C04   0.020
 QWQ  plan-2  C05   0.020
 QWQ  plan-2  C06   0.020
 QWQ  plan-2  C25   0.020
 QWQ  plan-2  C29   0.020
 QWQ  plan-2  O27   0.020
 QWQ  plan-2  O30   0.020
 QWQ  plan-2  H041  0.020
 QWQ  plan-2  H251  0.020
 QWQ  plan-2  O02   0.020
 QWQ  plan-3  C10   0.020
 QWQ  plan-3  C13   0.020
 QWQ  plan-3  C15   0.020
 QWQ  plan-3  C21   0.020
 QWQ  plan-3  C22   0.020
 QWQ  plan-3  C11   0.020
 QWQ  plan-3  C12   0.020
 QWQ  plan-3  C14   0.020
 QWQ  plan-3  H131  0.020
 QWQ  plan-3  H211  0.020
 QWQ  plan-3  H221  0.020
 QWQ  plan-3  H121  0.020

