# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 05:54:41 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-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)c(F)c12)c3ccc(OCCN4CCCCC4)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
 CM3  CM3  (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol  ligand  67  35  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CM3
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
 CM3  C1    C  CH1   0  -0.383  -0.0517  -1.3416   2.2856
 CM3  C2    C  CH1   0   0.032  -1.0324  -0.4870   1.4606
 CM3  O3    O  O2    0  -0.483  -1.1690   0.7980   2.0322
 CM3  C4    C  CR6   0   0.395  -1.4245   0.8556   3.3555
 CM3  C5    C  CR16  0  -0.348  -1.9096   2.0602   3.8547
 CM3  C6    C  CR16  0  -0.332  -2.1546   2.2137   5.2059
 CM3  C7    C  CR6   0   0.202  -1.9253   1.1650   6.0878
 CM3  O8    O  OH1   0  -0.633  -2.1796   1.3382   7.4060
 CM3  C9    C  CR6   0   0.426  -1.4425  -0.0205   5.5582
 CM3  F10   F  F     0  -0.322  -1.1980  -1.0285   6.4257
 CM3  C11   C  CR6   0  -0.187  -1.1804  -0.2199   4.2108
 CM3  C12   C  CH1   0  -0.279  -0.6284  -1.5283   3.6985
 CM3  C13   C  CH3   0  -0.639  -1.6896  -2.6316   3.7126
 CM3  C14   C  CR6   0   0.187   1.3563  -0.8006   2.2435
 CM3  C15   C  CR16  0  -0.302   1.8721   0.0760   3.1942
 CM3  C16   C  CR16  0  -0.333   3.1727   0.5522   3.1162
 CM3  C17   C  CR6   0   0.333   3.9973   0.1610   2.0672
 CM3  O18   O  OH1   0  -0.614   5.2584   0.6463   2.0458
 CM3  C19   C  CR16  0  -0.339   3.5007  -0.7119   1.1058
 CM3  C20   C  CR16  0  -0.245   2.2008  -1.1791   1.2024
 CM3  C21   C  CR6   0   0.056  -0.6228  -0.3362   0.0257
 CM3  C22   C  CR16  0  -0.246   0.0914   0.7543  -0.4429
 CM3  C23   C  CR16  0  -0.347   0.4978   0.8316  -1.7692
 CM3  C24   C  CR6   0   0.394   0.2008  -0.2014  -2.6535
 CM3  C25   C  CR16  0  -0.309  -0.5101  -1.3087  -2.1859
 CM3  C26   C  CR16  0  -0.265  -0.9159  -1.3637  -0.8686
 CM3  O27   O  O2    0  -0.440   0.5440  -0.2220  -3.9509
 CM3  C28   C  CH2   0  -0.205   1.1142   0.9299  -4.5279
 CM3  C29   C  CH2   0  -0.267   1.2836   0.6967  -6.0154
 CM3  N30   N  NT    0  -0.387   0.0712   0.3310  -6.7062
 CM3  C31   C  CH2   0  -0.271  -0.9445   1.3651  -6.6811
 CM3  C32   C  CH2   0  -0.427  -2.2393   0.8827  -7.3197
 CM3  C33   C  CH2   0  -0.432  -1.9970   0.3946  -8.7409
 CM3  C34   C  CH2   0  -0.429  -0.8911  -0.6514  -8.7406
 CM3  C35   C  CH2   0  -0.265   0.3558  -0.1115  -8.0582
 CM3  H1    H  HCH1  0   0.261  -0.0300  -2.3266   1.8095
 CM3  H2    H  HCH1  0   0.236  -2.0113  -0.9868   1.4858
 CM3  H5    H  HCR6  0   0.256  -2.0901   2.8847   3.1782
 CM3  H6    H  HCR6  0   0.265  -2.5313   3.1533   5.5880
 CM3  HO8   H  HOH1  0   0.457  -1.8971   0.5705   7.9129
 CM3  H12   H  HCH1  0   0.257   0.1888  -1.8478   4.3520
 CM3  H131  H  HCH3  0   0.239  -2.1191  -2.7693   4.7033
 CM3  H132  H  HCH3  0   0.219  -2.5093  -2.4096   3.0289
 CM3  H133  H  HCH3  0   0.236  -1.2504  -3.5830   3.4109
 CM3  H15   H  HCR6  0   0.241   1.2661   0.4014   4.0304
 CM3  H16   H  HCR6  0   0.247   3.5548   1.2225   3.8768
 CM3  H18   H  HOH1  0   0.443   5.7352   0.3027   1.2855
 CM3  H19   H  HCR6  0   0.232   4.1226  -1.0411   0.2805
 CM3  H20   H  HCR6  0   0.244   1.8379  -1.8601   0.4425
 CM3  H22   H  HCR6  0   0.230   0.3425   1.5684   0.2229
 CM3  H23   H  HCR6  0   0.240   1.0453   1.7066  -2.0911
 CM3  H25   H  HCR6  0   0.246  -0.7534  -2.1083  -2.8731
 CM3  H26   H  HCR6  0   0.214  -1.4822  -2.2256  -0.5320
 CM3  H281  H  HCH2  0   0.209   0.4894   1.8087  -4.3293
 CM3  H282  H  HCH2  0   0.213   2.1026   1.1404  -4.0989
 CM3  H291  H  HCH2  0   0.183   1.7530   1.6090  -6.4290
 CM3  H292  H  HCH2  0   0.229   2.0091  -0.1091  -6.1561
 CM3  H311  H  HCH2  0   0.225  -1.1534   1.6452  -5.6471
 CM3  H312  H  HCH2  0   0.173  -0.6016   2.2824  -7.1965
 CM3  H321  H  HCH2  0   0.221  -2.9705   1.6936  -7.3045
 CM3  H322  H  HCH2  0   0.220  -2.6481   0.0695  -6.7136
 CM3  H331  H  HCH2  0   0.204  -1.6992   1.2397  -9.3711
 CM3  H332  H  HCH2  0   0.227  -2.9143  -0.0092  -9.1739
 CM3  H341  H  HCH2  0   0.221  -0.6418  -0.9574  -9.7588
 CM3  H342  H  HCH2  0   0.219  -1.2259  -1.5463  -8.2090
 CM3  H351  H  HCH2  0   0.174   0.7809   0.7046  -8.6729
 CM3  H352  H  HCH2  0   0.221   1.1167  -0.8947  -8.0113

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
 CM3  C1   C2    single    1.540  0.020  1.540
 CM3  C1   C12   single    1.537  0.020  1.537
 CM3  C1   C14   single    1.509  0.020  1.509
 CM3  C1   H1    single    0.970  0.020  1.090
 CM3  C2   O3    single    1.413  0.020  1.413
 CM3  C2   C21   single    1.500  0.020  1.500
 CM3  C2   H2    single    0.970  0.020  1.090
 CM3  O3   C4    single    1.349  0.020  1.349
 CM3  C4   C5    aromatic  1.391  0.020  1.391
 CM3  C4   C11   aromatic  1.396  0.020  1.396
 CM3  C5   C6    aromatic  1.382  0.020  1.382
 CM3  C5   H5    single    0.930  0.020  1.080
 CM3  C6   C7    aromatic  1.389  0.020  1.389
 CM3  C6   H6    single    0.930  0.020  1.080
 CM3  C7   O8    single    1.354  0.020  1.354
 CM3  C7   C9    aromatic  1.385  0.020  1.385
 CM3  O8   HO8   single    0.850  0.020  0.980
 CM3  C9   F10   single    1.352  0.020  1.352
 CM3  C9   C11   aromatic  1.387  0.020  1.387
 CM3  C11  C12   single    1.510  0.020  1.510
 CM3  C12  C13   single    1.531  0.020  1.531
 CM3  C12  H12   single    0.970  0.020  1.090
 CM3  C13  H131  single    0.970  0.020  1.090
 CM3  C13  H132  single    0.970  0.020  1.090
 CM3  C13  H133  single    0.970  0.020  1.090
 CM3  C14  C15   aromatic  1.392  0.020  1.392
 CM3  C14  C20   aromatic  1.393  0.020  1.393
 CM3  C15  C16   aromatic  1.387  0.020  1.387
 CM3  C15  H15   single    0.930  0.020  1.080
 CM3  C16  C17   aromatic  1.390  0.020  1.390
 CM3  C16  H16   single    0.930  0.020  1.080
 CM3  C17  O18   single    1.351  0.020  1.351
 CM3  C17  C19   aromatic  1.390  0.020  1.390
 CM3  O18  H18   single    0.850  0.020  0.980
 CM3  C19  C20   aromatic  1.385  0.020  1.385
 CM3  C19  H19   single    0.930  0.020  1.080
 CM3  C20  H20   single    0.930  0.020  1.080
 CM3  C21  C22   aromatic  1.385  0.020  1.385
 CM3  C21  C26   aromatic  1.393  0.020  1.393
 CM3  C22  C23   aromatic  1.389  0.020  1.389
 CM3  C22  H22   single    0.930  0.020  1.080
 CM3  C23  C24   aromatic  1.392  0.020  1.392
 CM3  C23  H23   single    0.930  0.020  1.080
 CM3  C24  C25   aromatic  1.396  0.020  1.396
 CM3  C24  O27   single    1.342  0.020  1.342
 CM3  C25  C26   aromatic  1.379  0.020  1.379
 CM3  C25  H25   single    0.930  0.020  1.080
 CM3  C26  H26   single    0.930  0.020  1.080
 CM3  O27  C28   single    1.409  0.020  1.409
 CM3  C28  C29   single    1.515  0.020  1.515
 CM3  C28  H281  single    0.970  0.020  1.090
 CM3  C28  H282  single    0.970  0.020  1.090
 CM3  C29  N30   single    1.443  0.020  1.443
 CM3  C29  H291  single    0.970  0.020  1.090
 CM3  C29  H292  single    0.970  0.020  1.090
 CM3  N30  C31   single    1.450  0.020  1.450
 CM3  N30  C35   single    1.451  0.020  1.451
 CM3  C31  C32   single    1.522  0.020  1.522
 CM3  C31  H311  single    0.970  0.020  1.090
 CM3  C31  H312  single    0.970  0.020  1.090
 CM3  C32  C33   single    1.522  0.020  1.522
 CM3  C32  H321  single    0.970  0.020  1.090
 CM3  C32  H322  single    0.970  0.020  1.090
 CM3  C33  C34   single    1.522  0.020  1.522
 CM3  C33  H331  single    0.970  0.020  1.090
 CM3  C33  H332  single    0.970  0.020  1.090
 CM3  C34  C35   single    1.520  0.020  1.520
 CM3  C34  H341  single    0.970  0.020  1.090
 CM3  C34  H342  single    0.970  0.020  1.090
 CM3  C35  H351  single    0.970  0.020  1.090
 CM3  C35  H352  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
 CM3  H1    C1   C14   106.98  3.000
 CM3  H1    C1   C12   107.33  3.000
 CM3  C14   C1   C12   114.78  3.000
 CM3  H1    C1   C2    106.21  3.000
 CM3  C14   C1   C2    112.35  3.000
 CM3  C12   C1   C2    108.71  3.000
 CM3  H2    C2   C21   108.10  3.000
 CM3  H2    C2   O3    108.55  3.000
 CM3  C21   C2   O3    108.78  3.000
 CM3  H2    C2   C1    107.60  3.000
 CM3  C21   C2   C1    113.23  3.000
 CM3  O3    C2   C1    110.46  3.000
 CM3  C4    O3   C2    117.00  3.000
 CM3  C11   C4   C5    120.55  3.000
 CM3  C11   C4   O3    122.35  3.000
 CM3  C5    C4   O3    117.07  3.000
 CM3  H5    C5   C6    119.82  3.000
 CM3  H5    C5   C4    119.59  3.000
 CM3  C6    C5   C4    120.59  3.000
 CM3  H6    C6   C7    119.26  3.000
 CM3  H6    C6   C5    120.24  3.000
 CM3  C7    C6   C5    120.50  3.000
 CM3  C9    C7   O8    123.18  3.000
 CM3  C9    C7   C6    117.44  3.000
 CM3  O8    C7   C6    119.37  3.000
 CM3  HO8   O8   C7    110.84  3.000
 CM3  C11   C9   F10   118.81  3.000
 CM3  C11   C9   C7    124.07  3.000
 CM3  F10   C9   C7    117.11  3.000
 CM3  C12   C11  C9    121.55  3.000
 CM3  C12   C11  C4    121.59  3.000
 CM3  C9    C11  C4    116.84  3.000
 CM3  H12   C12  C13   107.56  3.000
 CM3  H12   C12  C11   108.87  3.000
 CM3  C13   C12  C11   111.59  3.000
 CM3  H12   C12  C1    107.72  3.000
 CM3  C13   C12  C1    110.86  3.000
 CM3  C11   C12  C1    110.11  3.000
 CM3  H133  C13  H132  107.87  3.000
 CM3  H133  C13  H131  107.48  3.000
 CM3  H132  C13  H131  107.45  3.000
 CM3  H133  C13  C12   110.31  3.000
 CM3  H132  C13  C12   111.63  3.000
 CM3  H131  C13  C12   111.91  3.000
 CM3  C20   C14  C15   117.18  3.000
 CM3  C20   C14  C1    119.28  3.000
 CM3  C15   C14  C1    123.53  3.000
 CM3  H15   C15  C16   117.71  3.000
 CM3  H15   C15  C14   120.62  3.000
 CM3  C16   C15  C14   121.67  3.000
 CM3  H16   C16  C17   119.64  3.000
 CM3  H16   C16  C15   120.23  3.000
 CM3  C17   C16  C15   120.12  3.000
 CM3  C19   C17  O18   123.22  3.000
 CM3  C19   C17  C16   119.11  3.000
 CM3  O18   C17  C16   117.66  3.000
 CM3  H18   O18  C17   110.31  3.000
 CM3  H19   C19  C20   119.27  3.000
 CM3  H19   C19  C17   120.80  3.000
 CM3  C20   C19  C17   119.93  3.000
 CM3  H20   C20  C19   118.54  3.000
 CM3  H20   C20  C14   119.48  3.000
 CM3  C19   C20  C14   121.98  3.000
 CM3  C26   C21  C22   118.15  3.000
 CM3  C26   C21  C2    118.84  3.000
 CM3  C22   C21  C2    122.93  3.000
 CM3  H22   C22  C23   118.56  3.000
 CM3  H22   C22  C21   120.27  3.000
 CM3  C23   C22  C21   121.17  3.000
 CM3  H23   C23  C24   121.30  3.000
 CM3  H23   C23  C22   118.52  3.000
 CM3  C24   C23  C22   120.18  3.000
 CM3  O27   C24  C25   116.21  3.000
 CM3  O27   C24  C23   124.82  3.000
 CM3  C25   C24  C23   118.97  3.000
 CM3  H25   C25  C26   120.72  3.000
 CM3  H25   C25  C24   119.19  3.000
 CM3  C26   C25  C24   120.08  3.000
 CM3  H26   C26  C25   118.79  3.000
 CM3  H26   C26  C21   119.77  3.000
 CM3  C25   C26  C21   121.44  3.000
 CM3  C28   O27  C24   119.13  3.000
 CM3  H282  C28  H281  106.78  3.000
 CM3  H282  C28  C29   108.21  3.000
 CM3  H281  C28  C29   111.40  3.000
 CM3  H282  C28  O27   111.16  3.000
 CM3  H281  C28  O27   110.52  3.000
 CM3  C29   C28  O27   108.75  3.000
 CM3  H292  C29  H291  106.15  3.000
 CM3  H292  C29  N30   108.01  3.000
 CM3  H291  C29  N30   112.75  3.000
 CM3  H292  C29  C28   108.30  3.000
 CM3  H291  C29  C28   106.71  3.000
 CM3  N30   C29  C28   114.53  3.000
 CM3  C35   N30  C31   111.79  3.000
 CM3  C35   N30  C29   111.02  3.000
 CM3  C31   N30  C29   113.56  3.000
 CM3  H312  C31  H311  106.73  3.000
 CM3  H312  C31  C32   109.32  3.000
 CM3  H311  C31  C32   108.42  3.000
 CM3  H312  C31  N30   111.48  3.000
 CM3  H311  C31  N30   109.48  3.000
 CM3  C32   C31  N30   111.26  3.000
 CM3  H322  C32  H321  107.11  3.000
 CM3  H322  C32  C33   109.79  3.000
 CM3  H321  C32  C33   110.96  3.000
 CM3  H322  C32  C31   108.73  3.000
 CM3  H321  C32  C31   109.17  3.000
 CM3  C33   C32  C31   110.97  3.000
 CM3  H332  C33  H331  106.59  3.000
 CM3  H332  C33  C34   110.87  3.000
 CM3  H331  C33  C34   109.43  3.000
 CM3  H332  C33  C32   110.80  3.000
 CM3  H331  C33  C32   109.45  3.000
 CM3  C34   C33  C32   109.63  3.000
 CM3  H342  C34  H341  107.09  3.000
 CM3  H342  C34  C35   108.88  3.000
 CM3  H341  C34  C35   109.32  3.000
 CM3  H342  C34  C33   109.88  3.000
 CM3  H341  C34  C33   110.99  3.000
 CM3  C35   C34  C33   110.60  3.000
 CM3  H352  C35  H351  106.55  3.000
 CM3  H352  C35  C34   109.61  3.000
 CM3  H351  C35  C34   109.12  3.000
 CM3  H352  C35  N30   108.37  3.000
 CM3  H351  C35  N30   111.60  3.000
 CM3  C34   C35  N30   111.45  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
 CM3  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 CM3  CONST_02  C7   C9   C11  C4      0.00   0.0  0
 CM3  CONST_03  C9   C11  C4   C5      0.00   0.0  0
 CM3  CONST_04  C9   C7   C6   C5      0.00   0.0  0
 CM3  CONST_05  C11  C4   C5   C6      0.00   0.0  0
 CM3  CONST_06  C11  C9   C7   C6      0.00   0.0  0
 CM3  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 CM3  CONST_08  C17  C19  C20  C14     0.00   0.0  0
 CM3  CONST_09  C19  C20  C14  C15     0.00   0.0  0
 CM3  CONST_10  C19  C17  C16  C15     0.00   0.0  0
 CM3  CONST_11  C20  C14  C15  C16     0.00   0.0  0
 CM3  CONST_12  C20  C19  C17  C16     0.00   0.0  0
 CM3  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 CM3  CONST_14  C24  C25  C26  C21     0.00   0.0  0
 CM3  CONST_15  C25  C26  C21  C22     0.00   0.0  0
 CM3  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 CM3  CONST_17  C26  C21  C22  C23     0.00   0.0  0
 CM3  CONST_18  C26  C25  C24  C23     0.00   0.0  0
 CM3  CONST_19  C16  C15  C14  C1    180.00   0.0  0
 CM3  CONST_20  C19  C20  C14  C1    180.00   0.0  0
 CM3  CONST_21  C23  C22  C21  C2    180.00   0.0  0
 CM3  CONST_22  C25  C26  C21  C2    180.00   0.0  0
 CM3  CONST_23  F10  C9   C11  C4    180.00   0.0  0
 CM3  CONST_24  O8   C7   C6   C5    180.00   0.0  0
 CM3  CONST_25  F10  C9   C7   C6    180.00   0.0  0
 CM3  CONST_26  C11  C9   C7   O8    180.00   0.0  0
 CM3  CONST_27  C12  C11  C9   F10     0.00   0.0  0
 CM3  CONST_28  O18  C17  C16  C15   180.00   0.0  0
 CM3  CONST_29  C20  C19  C17  O18   180.00   0.0  0
 CM3  CONST_30  O27  C24  C23  C22   180.00   0.0  0
 CM3  CONST_31  O27  C24  C25  C26   180.00   0.0  0
 CM3  CONST_32  H15  C15  C14  C1      0.00   0.0  0
 CM3  CONST_33  H20  C20  C14  C1      0.00   0.0  0
 CM3  CONST_34  H22  C22  C21  C2      0.00   0.0  0
 CM3  CONST_35  H26  C26  C21  C2      0.00   0.0  0
 CM3  CONST_36  H5   C5   C4   O3      0.00   0.0  0
 CM3  CONST_37  H6   C6   C5   C4    180.00   0.0  0
 CM3  CONST_38  H16  C16  C15  C14   180.00   0.0  0
 CM3  CONST_39  H19  C19  C20  C14   180.00   0.0  0
 CM3  CONST_40  H23  C23  C22  C21   180.00   0.0  0
 CM3  CONST_41  H25  C25  C26  C21   180.00   0.0  0
 CM3  Var_01    C5   C4   O3   C2   -163.23  30.0  1
 CM3  Var_02    C33  C32  C31  N30   -56.03  30.0  1
 CM3  Var_03    C33  C34  C35  N30    56.52  30.0  1
 CM3  Var_04    C34  C35  N30  C31   -58.69  30.0  1
 CM3  Var_05    C34  C33  C32  C31    53.71  30.0  1
 CM3  Var_06    C35  N30  C31  C32    58.25  30.0  1
 CM3  Var_07    C35  C34  C33  C32   -53.82  30.0  1
 CM3  Var_08    C31  N30  C29  C28    63.58  30.0  3
 CM3  Var_09    C29  C28  O27  C24  -174.58  30.0  3
 CM3  Var_10    N30  C29  C28  O27    55.76  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
 CM3  chir_01  C1   C2   C12  C14  positiv
 CM3  chir_02  C2   O3   C1   C21  positiv
 CM3  chir_03  C12  C13  C11  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
 CM3  plan-1  C1   0.020
 CM3  plan-1  C14  0.020
 CM3  plan-1  C15  0.020
 CM3  plan-1  C16  0.020
 CM3  plan-1  C17  0.020
 CM3  plan-1  O18  0.020
 CM3  plan-1  C19  0.020
 CM3  plan-1  C20  0.020
 CM3  plan-1  H15  0.020
 CM3  plan-1  H16  0.020
 CM3  plan-1  H19  0.020
 CM3  plan-1  H20  0.020
 CM3  plan-2  C2   0.020
 CM3  plan-2  C21  0.020
 CM3  plan-2  C22  0.020
 CM3  plan-2  C23  0.020
 CM3  plan-2  C24  0.020
 CM3  plan-2  C25  0.020
 CM3  plan-2  C26  0.020
 CM3  plan-2  O27  0.020
 CM3  plan-2  H22  0.020
 CM3  plan-2  H23  0.020
 CM3  plan-2  H25  0.020
 CM3  plan-2  H26  0.020
 CM3  plan-3  O3   0.020
 CM3  plan-3  C4   0.020
 CM3  plan-3  C5   0.020
 CM3  plan-3  C6   0.020
 CM3  plan-3  C7   0.020
 CM3  plan-3  O8   0.020
 CM3  plan-3  C9   0.020
 CM3  plan-3  F10  0.020
 CM3  plan-3  C11  0.020
 CM3  plan-3  C12  0.020
 CM3  plan-3  H5   0.020
 CM3  plan-3  H6   0.020

