# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 03:39:07 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
#
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
 CM4  CM4  (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol  ligand  64  33  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CM4
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
 CM4  C1    C  CH1   0  -0.386   0.1688   1.4425   2.3219
 CM4  C2    C  CH1   0   0.015   1.1609   0.5644   1.5331
 CM4  O3    O  O2    0  -0.493   1.2174  -0.7370   2.0815
 CM4  C4    C  CR6   0   0.335   1.4409  -0.8108   3.4192
 CM4  C5    C  CR16  0  -0.348   1.9012  -2.0258   3.9199
 CM4  C6    C  CR16  0  -0.341   2.1215  -2.1918   5.2739
 CM4  C7    C  CR6   0   0.352   1.8874  -1.1327   6.1497
 CM4  O8    O  OH1   0  -0.642   2.1203  -1.3380   7.4671
 CM4  C9    C  CR16  0  -0.441   1.4284   0.0748   5.6450
 CM4  C10   C  CR6   0   0.056   1.1978   0.2539   4.2812
 CM4  C11   C  CH1   0  -0.295   0.6828   1.5754   3.7649
 CM4  C12   C  CH3   0  -0.655   1.7580   2.6595   3.8646
 CM4  C13   C  CR6   0   0.171  -1.2507   0.9502   2.1943
 CM4  C14   C  CR16  0  -0.268  -2.0408   1.4177   1.1439
 CM4  C15   C  CR16  0  -0.326  -3.3396   0.9815   0.9517
 CM4  C16   C  CR6   0   0.337  -3.8911   0.0453   1.8226
 CM4  O17   O  OH1   0  -0.636  -5.1604  -0.3566   1.5989
 CM4  C18   C  CR16  0  -0.374  -3.1246  -0.4293   2.8815
 CM4  C19   C  CR16  0  -0.300  -1.8226   0.0210   3.0577
 CM4  C20   C  CR6   0   0.054   0.8237   0.4564   0.0755
 CM4  C21   C  CR16  0  -0.266  -0.0086  -0.5318  -0.4301
 CM4  C22   C  CR16  0  -0.365  -0.3540  -0.5666  -1.7761
 CM4  C23   C  CR6   0   0.382   0.1270   0.4114  -2.6429
 CM4  C24   C  CR16  0  -0.339   0.9640   1.4111  -2.1433
 CM4  C25   C  CR16  0  -0.287   1.3049   1.4233  -0.8043
 CM4  O26   O  O2    0  -0.474  -0.1553   0.4741  -3.9577
 CM4  C27   C  CH2   0  -0.203  -1.0201  -0.4954  -4.5255
 CM4  C28   C  CH2   0  -0.296  -1.1873  -0.2147  -6.0033
 CM4  N29   N  NT    0  -0.428  -0.0866  -0.6497  -6.8309
 CM4  C30   C  CH2   0  -0.272   1.1732   0.0561  -6.6574
 CM4  C31   C  CH2   0  -0.460   2.0063  -0.4213  -7.8452
 CM4  C32   C  CH2   0  -0.470   0.9658  -0.7223  -8.9434
 CM4  C33   C  CH2   0  -0.275  -0.3837  -0.5191  -8.2487
 CM4  H1    H  HCH1  0   0.267   0.2105   2.4354   1.8630
 CM4  H2    H  HCH1  0   0.245   2.1542   1.0288   1.6215
 CM4  H5    H  HCR6  0   0.261   2.0833  -2.8478   3.2384
 CM4  H6    H  HCR6  0   0.263   2.4781  -3.1406   5.6542
 CM4  HO8   H  HOH1  0   0.471   1.9012  -0.5471   7.9713
 CM4  H9    H  HCR6  0   0.266   1.2335   0.9025   6.3206
 CM4  H11   H  HCH1  0   0.261  -0.1550   1.8842   4.3984
 CM4  H121  H  HCH3  0   0.242   2.1208   2.7649   4.8870
 CM4  H122  H  HCH3  0   0.227   2.6168   2.4280   3.2331
 CM4  H123  H  HCH3  0   0.237   1.3566   3.6242   3.5508
 CM4  H14   H  HCR6  0   0.246  -1.6280   2.1429   0.4524
 CM4  H15   H  HCR6  0   0.257  -3.9289   1.3658   0.1282
 CM4  H17   H  HOH1  0   0.472  -5.4227  -1.0133   2.2531
 CM4  H18   H  HCR6  0   0.266  -3.5393  -1.1521   3.5757
 CM4  H19   H  HCR6  0   0.250  -1.2622  -0.3692   3.8977
 CM4  H21   H  HCR6  0   0.250  -0.4120  -1.2939   0.2235
 CM4  H22   H  HCR6  0   0.275  -1.0018  -1.3596  -2.1246
 CM4  H24   H  HCR6  0   0.259   1.3488   2.1708  -2.8122
 CM4  H25   H  HCR6  0   0.246   1.9596   2.2061  -0.4375
 CM4  H271  H  HCH2  0   0.225  -0.6246  -1.5070  -4.3802
 CM4  H272  H  HCH2  0   0.235  -2.0019  -0.4476  -4.0411
 CM4  H281  H  HCH2  0   0.244  -2.0775  -0.7629  -6.3240
 CM4  H282  H  HCH2  0   0.200  -1.4194   0.8561  -6.1435
 CM4  H301  H  HCH2  0   0.185   1.0341   1.1499  -6.7000
 CM4  H302  H  HCH2  0   0.234   1.6384  -0.1763  -5.7002
 CM4  H311  H  HCH2  0   0.231   2.5560  -1.3256  -7.5813
 CM4  H312  H  HCH2  0   0.232   2.7408   0.3243  -8.1486
 CM4  H321  H  HCH2  0   0.235   1.0708  -1.7423  -9.3132
 CM4  H322  H  HCH2  0   0.233   1.0663  -0.0585  -9.8016
 CM4  H331  H  HCH2  0   0.232  -1.1428  -1.2426  -8.5548
 CM4  H332  H  HCH2  0   0.191  -0.7793   0.4842  -8.4822

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
 CM4  C1   C2    single    1.542  0.020  1.542
 CM4  C1   C11   single    1.538  0.020  1.538
 CM4  C1   C13   single    1.508  0.020  1.508
 CM4  C1   H1    single    0.970  0.020  1.090
 CM4  C2   O3    single    1.413  0.020  1.413
 CM4  C2   C20   single    1.500  0.020  1.500
 CM4  C2   H2    single    0.970  0.020  1.090
 CM4  O3   C4    single    1.358  0.020  1.358
 CM4  C4   C5    aromatic  1.392  0.020  1.392
 CM4  C4   C10   aromatic  1.391  0.020  1.391
 CM4  C5   C6    aromatic  1.382  0.020  1.382
 CM4  C5   H5    single    0.930  0.020  1.080
 CM4  C6   C7    aromatic  1.394  0.020  1.394
 CM4  C6   H6    single    0.930  0.020  1.080
 CM4  C7   O8    single    1.354  0.020  1.354
 CM4  C7   C9    aromatic  1.387  0.020  1.387
 CM4  O8   HO8   single    0.850  0.020  0.980
 CM4  C9   C10   aromatic  1.395  0.020  1.395
 CM4  C9   H9    single    0.930  0.020  1.080
 CM4  C10  C11   single    1.509  0.020  1.509
 CM4  C11  C12   single    1.530  0.020  1.530
 CM4  C11  H11   single    0.970  0.020  1.090
 CM4  C12  H121  single    0.970  0.020  1.090
 CM4  C12  H122  single    0.970  0.020  1.090
 CM4  C12  H123  single    0.970  0.020  1.090
 CM4  C13  C14   aromatic  1.395  0.020  1.395
 CM4  C13  C19   aromatic  1.391  0.020  1.391
 CM4  C14  C15   aromatic  1.383  0.020  1.383
 CM4  C14  H14   single    0.930  0.020  1.080
 CM4  C15  C16   aromatic  1.393  0.020  1.393
 CM4  C15  H15   single    0.930  0.020  1.080
 CM4  C16  O17   single    1.350  0.020  1.350
 CM4  C16  C18   aromatic  1.391  0.020  1.391
 CM4  O17  H17   single    0.850  0.020  0.980
 CM4  C18  C19   aromatic  1.389  0.020  1.389
 CM4  C18  H18   single    0.930  0.020  1.080
 CM4  C19  H19   single    0.930  0.020  1.080
 CM4  C20  C21   aromatic  1.387  0.020  1.387
 CM4  C20  C25   aromatic  1.393  0.020  1.393
 CM4  C21  C22   aromatic  1.390  0.020  1.390
 CM4  C21  H21   single    0.930  0.020  1.080
 CM4  C22  C23   aromatic  1.393  0.020  1.393
 CM4  C22  H22   single    0.930  0.020  1.080
 CM4  C23  C24   aromatic  1.396  0.020  1.396
 CM4  C23  O26   single    1.346  0.020  1.346
 CM4  C24  C25   aromatic  1.382  0.020  1.382
 CM4  C24  H24   single    0.930  0.020  1.080
 CM4  C25  H25   single    0.930  0.020  1.080
 CM4  O26  C27   single    1.418  0.020  1.418
 CM4  C27  C28   single    1.513  0.020  1.513
 CM4  C27  H271  single    0.970  0.020  1.090
 CM4  C27  H272  single    0.970  0.020  1.090
 CM4  C28  N29   single    1.444  0.020  1.444
 CM4  C28  H281  single    0.970  0.020  1.090
 CM4  C28  H282  single    0.970  0.020  1.090
 CM4  N29  C30   single    1.454  0.020  1.454
 CM4  N29  C33   single    1.455  0.020  1.455
 CM4  C30  C31   single    1.527  0.020  1.527
 CM4  C30  H301  single    0.970  0.020  1.090
 CM4  C30  H302  single    0.970  0.020  1.090
 CM4  C31  C32   single    1.543  0.020  1.543
 CM4  C31  H311  single    0.970  0.020  1.090
 CM4  C31  H312  single    0.970  0.020  1.090
 CM4  C32  C33   single    1.531  0.020  1.531
 CM4  C32  H321  single    0.970  0.020  1.090
 CM4  C32  H322  single    0.970  0.020  1.090
 CM4  C33  H331  single    0.970  0.020  1.090
 CM4  C33  H332  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
 CM4  H1    C1   C13   107.25  3.000
 CM4  H1    C1   C11   107.60  3.000
 CM4  C13   C1   C11   114.98  3.000
 CM4  H1    C1   C2    106.12  3.000
 CM4  C13   C1   C2    112.12  3.000
 CM4  C11   C1   C2    108.31  3.000
 CM4  H2    C2   C20   108.15  3.000
 CM4  H2    C2   O3    108.75  3.000
 CM4  C20   C2   O3    108.65  3.000
 CM4  H2    C2   C1    107.42  3.000
 CM4  C20   C2   C1    113.17  3.000
 CM4  O3    C2   C1    110.58  3.000
 CM4  C4    O3   C2    116.03  3.000
 CM4  C10   C4   C5    120.18  3.000
 CM4  C10   C4   O3    122.67  3.000
 CM4  C5    C4   O3    117.13  3.000
 CM4  H5    C5   C6    119.91  3.000
 CM4  H5    C5   C4    119.44  3.000
 CM4  C6    C5   C4    120.65  3.000
 CM4  H6    C6   C7    120.03  3.000
 CM4  H6    C6   C5    120.13  3.000
 CM4  C7    C6   C5    119.84  3.000
 CM4  C9    C7   O8    122.90  3.000
 CM4  C9    C7   C6    119.24  3.000
 CM4  O8    C7   C6    117.86  3.000
 CM4  HO8   O8   C7    110.23  3.000
 CM4  H9    C9   C10   118.74  3.000
 CM4  H9    C9   C7    119.77  3.000
 CM4  C10   C9   C7    121.49  3.000
 CM4  C11   C10  C9    120.22  3.000
 CM4  C11   C10  C4    121.18  3.000
 CM4  C9    C10  C4    118.60  3.000
 CM4  H11   C11  C12   107.47  3.000
 CM4  H11   C11  C10   108.06  3.000
 CM4  C12   C11  C10   110.99  3.000
 CM4  H11   C11  C1    108.16  3.000
 CM4  C12   C11  C1    110.94  3.000
 CM4  C10   C11  C1    111.06  3.000
 CM4  H123  C12  H122  108.11  3.000
 CM4  H123  C12  H121  107.86  3.000
 CM4  H122  C12  H121  107.55  3.000
 CM4  H123  C12  C11   110.44  3.000
 CM4  H122  C12  C11   111.42  3.000
 CM4  H121  C12  C11   111.32  3.000
 CM4  C19   C13  C14   117.27  3.000
 CM4  C19   C13  C1    123.54  3.000
 CM4  C14   C13  C1    119.17  3.000
 CM4  H14   C14  C15   118.68  3.000
 CM4  H14   C14  C13   119.27  3.000
 CM4  C15   C14  C13   122.05  3.000
 CM4  H15   C15  C16   119.90  3.000
 CM4  H15   C15  C14   120.31  3.000
 CM4  C16   C15  C14   119.79  3.000
 CM4  C18   C16  O17   122.87  3.000
 CM4  C18   C16  C15   119.16  3.000
 CM4  O17   C16  C15   117.96  3.000
 CM4  H17   O17  C16   110.27  3.000
 CM4  H18   C18  C19   119.56  3.000
 CM4  H18   C18  C16   120.27  3.000
 CM4  C19   C18  C16   120.18  3.000
 CM4  H19   C19  C18   117.83  3.000
 CM4  H19   C19  C13   120.62  3.000
 CM4  C18   C19  C13   121.54  3.000
 CM4  C25   C20  C21   118.13  3.000
 CM4  C25   C20  C2    119.08  3.000
 CM4  C21   C20  C2    122.70  3.000
 CM4  H21   C21  C22   118.33  3.000
 CM4  H21   C21  C20   120.34  3.000
 CM4  C22   C21  C20   121.32  3.000
 CM4  H22   C22  C23   121.41  3.000
 CM4  H22   C22  C21   118.64  3.000
 CM4  C23   C22  C21   119.95  3.000
 CM4  O26   C23  C24   116.22  3.000
 CM4  O26   C23  C22   124.62  3.000
 CM4  C24   C23  C22   119.15  3.000
 CM4  H24   C24  C25   120.31  3.000
 CM4  H24   C24  C23   119.62  3.000
 CM4  C25   C24  C23   120.06  3.000
 CM4  H25   C25  C24   118.89  3.000
 CM4  H25   C25  C20   119.73  3.000
 CM4  C24   C25  C20   121.38  3.000
 CM4  C27   O26  C23   119.16  3.000
 CM4  H272  C27  H271  107.76  3.000
 CM4  H272  C27  C28   108.94  3.000
 CM4  H271  C27  C28   109.91  3.000
 CM4  H272  C27  O26   109.86  3.000
 CM4  H271  C27  O26   110.98  3.000
 CM4  C28   C27  O26   109.37  3.000
 CM4  H282  C28  H281  106.12  3.000
 CM4  H282  C28  N29   112.29  3.000
 CM4  H281  C28  N29   107.54  3.000
 CM4  H282  C28  C27   109.09  3.000
 CM4  H281  C28  C27   106.46  3.000
 CM4  N29   C28  C27   114.80  3.000
 CM4  C33   N29  C30   104.46  3.000
 CM4  C33   N29  C28   112.08  3.000
 CM4  C30   N29  C28   116.46  3.000
 CM4  H302  C30  H301  107.42  3.000
 CM4  H302  C30  C31   112.56  3.000
 CM4  H301  C30  C31   110.40  3.000
 CM4  H302  C30  N29   111.79  3.000
 CM4  H301  C30  N29   111.55  3.000
 CM4  C31   C30  N29   103.18  3.000
 CM4  H312  C31  H311  107.15  3.000
 CM4  H312  C31  C32   112.95  3.000
 CM4  H311  C31  C32   110.52  3.000
 CM4  H312  C31  C30   111.73  3.000
 CM4  H311  C31  C30   110.24  3.000
 CM4  C32   C31  C30   104.28  3.000
 CM4  H322  C32  H321  107.10  3.000
 CM4  H322  C32  C33   110.97  3.000
 CM4  H321  C32  C33   111.29  3.000
 CM4  H322  C32  C31   112.31  3.000
 CM4  H321  C32  C31   111.04  3.000
 CM4  C33   C32  C31   104.22  3.000
 CM4  H332  C33  H331  107.08  3.000
 CM4  H332  C33  C32   109.91  3.000
 CM4  H331  C33  C32   113.41  3.000
 CM4  H332  C33  N29   111.17  3.000
 CM4  H331  C33  N29   110.83  3.000
 CM4  C32   C33  N29   104.50  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
 CM4  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 CM4  CONST_02  C7   C9   C10  C4      0.00   0.0  0
 CM4  CONST_03  C9   C10  C4   C5      0.00   0.0  0
 CM4  CONST_04  C9   C7   C6   C5      0.00   0.0  0
 CM4  CONST_05  C10  C4   C5   C6      0.00   0.0  0
 CM4  CONST_06  C10  C9   C7   C6      0.00   0.0  0
 CM4  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 CM4  CONST_08  C16  C18  C19  C13     0.00   0.0  0
 CM4  CONST_09  C18  C19  C13  C14     0.00   0.0  0
 CM4  CONST_10  C18  C16  C15  C14     0.00   0.0  0
 CM4  CONST_11  C19  C13  C14  C15     0.00   0.0  0
 CM4  CONST_12  C19  C18  C16  C15     0.00   0.0  0
 CM4  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 CM4  CONST_14  C23  C24  C25  C20     0.00   0.0  0
 CM4  CONST_15  C24  C25  C20  C21     0.00   0.0  0
 CM4  CONST_16  C24  C23  C22  C21     0.00   0.0  0
 CM4  CONST_17  C25  C20  C21  C22     0.00   0.0  0
 CM4  CONST_18  C25  C24  C23  C22     0.00   0.0  0
 CM4  CONST_19  C15  C14  C13  C1    180.00   0.0  0
 CM4  CONST_20  C18  C19  C13  C1    180.00   0.0  0
 CM4  CONST_21  C22  C21  C20  C2    180.00   0.0  0
 CM4  CONST_22  C24  C25  C20  C2    180.00   0.0  0
 CM4  CONST_23  O8   C7   C6   C5    180.00   0.0  0
 CM4  CONST_24  C10  C9   C7   O8    180.00   0.0  0
 CM4  CONST_25  O17  C16  C15  C14   180.00   0.0  0
 CM4  CONST_26  C19  C18  C16  O17   180.00   0.0  0
 CM4  CONST_27  O26  C23  C22  C21   180.00   0.0  0
 CM4  CONST_28  O26  C23  C24  C25   180.00   0.0  0
 CM4  CONST_29  H14  C14  C13  C1      0.00   0.0  0
 CM4  CONST_30  H19  C19  C13  C1      0.00   0.0  0
 CM4  CONST_31  H21  C21  C20  C2      0.00   0.0  0
 CM4  CONST_32  H25  C25  C20  C2      0.00   0.0  0
 CM4  CONST_33  H5   C5   C4   O3      0.00   0.0  0
 CM4  CONST_34  H6   C6   C5   C4    180.00   0.0  0
 CM4  CONST_35  H9   C9   C10  C4    180.00   0.0  0
 CM4  CONST_36  H15  C15  C14  C13   180.00   0.0  0
 CM4  CONST_37  H18  C18  C19  C13   180.00   0.0  0
 CM4  CONST_38  H22  C22  C21  C20   180.00   0.0  0
 CM4  CONST_39  H24  C24  C25  C20   180.00   0.0  0
 CM4  Var_01    C5   C4   O3   C2   -160.99  30.0  1
 CM4  Var_02    C32  C31  C30  N29    29.63  30.0  1
 CM4  Var_03    C31  C32  C33  N29   -21.07  30.0  1
 CM4  Var_04    C32  C33  N29  C30    41.03  30.0  1
 CM4  Var_05    C33  C32  C31  C30    -5.20  30.0  1
 CM4  Var_06    C33  N29  C30  C31   -44.24  30.0  1
 CM4  Var_07    C30  N29  C28  C27   -67.64  30.0  3
 CM4  Var_08    C28  C27  O26  C23   179.79  30.0  3
 CM4  Var_09    N29  C28  C27  O26    78.65  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CM4  chir_01  C1   C2   C11  C13  positiv
 CM4  chir_02  C2   O3   C1   C20  positiv
 CM4  chir_03  C11  C12  C10  C1   positiv

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
 CM4  plan-1  C1   0.020
 CM4  plan-1  C13  0.020
 CM4  plan-1  C14  0.020
 CM4  plan-1  C15  0.020
 CM4  plan-1  C16  0.020
 CM4  plan-1  O17  0.020
 CM4  plan-1  C18  0.020
 CM4  plan-1  C19  0.020
 CM4  plan-1  H14  0.020
 CM4  plan-1  H15  0.020
 CM4  plan-1  H18  0.020
 CM4  plan-1  H19  0.020
 CM4  plan-2  O3   0.020
 CM4  plan-2  C4   0.020
 CM4  plan-2  C5   0.020
 CM4  plan-2  C6   0.020
 CM4  plan-2  C7   0.020
 CM4  plan-2  O8   0.020
 CM4  plan-2  C9   0.020
 CM4  plan-2  C10  0.020
 CM4  plan-2  C11  0.020
 CM4  plan-2  H5   0.020
 CM4  plan-2  H6   0.020
 CM4  plan-2  H9   0.020
 CM4  plan-3  C2   0.020
 CM4  plan-3  C20  0.020
 CM4  plan-3  C21  0.020
 CM4  plan-3  C22  0.020
 CM4  plan-3  C23  0.020
 CM4  plan-3  C24  0.020
 CM4  plan-3  C25  0.020
 CM4  plan-3  O26  0.020
 CM4  plan-3  H21  0.020
 CM4  plan-3  H22  0.020
 CM4  plan-3  H24  0.020
 CM4  plan-3  H25  0.020

