# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 20:57:27 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1
#
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
 3YO  3YO  N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide  ligand  62  38  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3YO
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
 3YO  C1   C  CH3   0  -0.764  -0.8981   0.2462   0.1742
 3YO  C2   C  CR6   0   0.066  -1.1989   1.6852  -0.1279
 3YO  C3   C  CR6   0   0.020  -0.2197   2.6868  -0.0999
 3YO  C4   C  CR16  0  -0.263  -0.5768   4.0176  -0.3029
 3YO  C5   C  CR16  0  -0.434  -1.8852   4.3789  -0.5709
 3YO  C6   C  CR6   0   0.543  -2.8330   3.3819  -0.6404
 3YO  C7   C  CR6   0   0.131  -2.5173   2.0497  -0.4178
 3YO  N8   N  NH1   0  -0.763  -3.5300   1.0762  -0.4953
 3YO  C9   C  C     0   0.548  -4.5713   1.0452   0.3750
 3YO  O10  O  O     0  -0.449  -4.6832   1.8279   1.2994
 3YO  C11  C  CR5   0  -0.327  -5.5710  -0.0178   0.1447
 3YO  C12  C  CR15  0  -0.209  -6.4616  -0.4408   1.0754
 3YO  C13  C  CR56  0   0.227  -7.3061  -1.4887   0.5987
 3YO  C14  C  CR16  0  -0.312  -8.3264  -2.1736   1.2722
 3YO  C15  C  CR16  0  -0.252  -9.0264  -3.1593   0.6112
 3YO  C16  C  CR16  0  -0.262  -8.7283  -3.4805  -0.7213
 3YO  C17  C  CR16  0  -0.274  -7.7278  -2.8216  -1.4080
 3YO  C18  C  CR56  0  -0.215  -7.0203  -1.8278  -0.7358
 3YO  S19  S  S2    0   0.238  -5.7364  -0.8585  -1.3718
 3YO  F20  F  F     0  -0.299  -4.0951   3.6990  -0.9421
 3YO  C21  C  CR6   0   0.133   1.2066   2.3793   0.1506
 3YO  C22  C  CR16  0  -0.364   1.9012   1.4247  -0.6380
 3YO  C23  C  CR6   0   0.254   3.2255   1.1844  -0.4235
 3YO  C24  C  CR6   0   0.506   3.9142   1.9717   0.6019
 3YO  O25  O  O     0  -0.476   5.1133   1.9249   0.8380
 3YO  N26  N  NR16  0  -0.495   3.0849   2.8162   1.2801
 3YO  N28  N  N     0  -0.236   1.7901   3.0537   1.0920
 3YO  N29  N  NH1   0  -0.749   3.9619   0.3370  -1.1983
 3YO  C30  C  CR5   0   0.449   4.9632  -0.5005  -0.7002
 3YO  C31  C  CR15  0  -0.567   5.0279  -1.1408   0.5492
 3YO  C32  C  CR5   0   0.441   6.1837  -1.8852   0.4794
 3YO  N33  N  NR5   0  -0.341   6.7083  -1.6649  -0.7370
 3YO  N34  N  N     0  -0.319   5.9796  -0.8275  -1.4744
 3YO  C35  C  CH2   0  -0.271   7.8709  -2.3368  -1.2691
 3YO  C36  C  CH2   0  -0.322   8.6607  -2.9312  -0.1173
 3YO  N37  N  NT    0  -0.424   7.7784  -3.6773   0.7597
 3YO  C38  C  CH2   0  -0.327   6.8744  -2.7797   1.4521
 3YO  C39  C  CH3   0  -0.523   8.5095  -4.4988   1.6988
 3YO  H1   H  HCH3  0   0.264  -0.8558  -0.3592  -0.7342
 3YO  H2   H  HCH3  0   0.264   0.0529   0.1282   0.6879
 3YO  H3   H  HCH3  0   0.264  -1.6700  -0.1861   0.8108
 3YO  H4   H  HCR6  0   0.270   0.1859   4.7835  -0.2696
 3YO  H5   H  HCR6  0   0.286  -2.1599   5.4103  -0.7457
 3YO  H6   H  HNH1  0   0.415  -3.3821   0.3074  -1.1329
 3YO  H7   H  HCR5  0   0.280  -6.5131  -0.0368   2.0767
 3YO  H8   H  HCR6  0   0.265  -8.5562  -1.9258   2.3005
 3YO  H9   H  HCR6  0   0.264  -9.8152  -3.6936   1.1236
 3YO  H10  H  HCR6  0   0.268  -9.2902  -4.2583  -1.2216
 3YO  H11  H  HCR6  0   0.275  -7.5010  -3.0724  -2.4356
 3YO  H12  H  HCR6  0   0.290   1.3712   0.8942  -1.4196
 3YO  H27  H  HNR6  0   0.425   3.5103   3.3892   1.9974
 3YO  H13  H  HNH1  0   0.407   3.4967  -0.0003  -2.0288
 3YO  H14  H  HCR5  0   0.268   4.3357  -1.0741   1.3721
 3YO  H15  H  HCH2  0   0.254   7.5547  -3.1224  -1.9585
 3YO  H16  H  HCH2  0   0.263   8.4785  -1.6209  -1.8214
 3YO  H17  H  HCH2  0   0.261   9.4108  -3.6051  -0.5326
 3YO  H18  H  HCH2  0   0.218   9.2036  -2.1365   0.4217
 3YO  H20  H  HCH2  0   0.227   7.4041  -2.1576   2.1956
 3YO  H21  H  HCH2  0   0.268   6.1335  -3.3602   2.0059
 3YO  H22  H  HCH3  0   0.239   7.8121  -5.0716   2.3110
 3YO  H23  H  HCH3  0   0.242   9.1415  -5.2056   1.1608
 3YO  H24  H  HCH3  0   0.200   9.1514  -3.9161   2.3766

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
 3YO  C39  N37  single    1.446  0.020  1.446
 3YO  N37  C38  single    1.450  0.020  1.450
 3YO  N37  C36  single    1.451  0.020  1.451
 3YO  C38  C32  single    1.491  0.020  1.491
 3YO  C36  C35  single    1.518  0.020  1.518
 3YO  C32  N33  aromatic  1.343  0.020  1.343
 3YO  C32  C31  aromatic  1.377  0.020  1.377
 3YO  C35  N33  single    1.444  0.020  1.444
 3YO  N33  N34  aromatic  1.333  0.020  1.333
 3YO  C31  C30  aromatic  1.405  0.020  1.405
 3YO  N34  C30  aromatic  1.319  0.020  1.319
 3YO  C30  N29  single    1.397  0.020  1.397
 3YO  N29  C23  single    1.364  0.020  1.364
 3YO  C23  C22  double    1.363  0.020  1.363
 3YO  C23  C24  single    1.465  0.020  1.465
 3YO  C22  C21  single    1.420  0.020  1.420
 3YO  O25  C24  double    1.223  0.020  1.223
 3YO  C24  N26  single    1.364  0.020  1.364
 3YO  C4   C5   aromatic  1.384  0.020  1.384
 3YO  C4   C3   aromatic  1.393  0.020  1.393
 3YO  C5   C6   aromatic  1.377  0.020  1.377
 3YO  C21  C3   single    1.480  0.020  1.480
 3YO  C21  N28  double    1.297  0.020  1.297
 3YO  N26  N28  single    1.330  0.020  1.330
 3YO  C3   C2   aromatic  1.401  0.020  1.401
 3YO  C6   F20  single    1.336  0.020  1.336
 3YO  C6   C7   aromatic  1.387  0.020  1.387
 3YO  C2   C7   aromatic  1.398  0.020  1.398
 3YO  C2   C1   single    1.501  0.020  1.501
 3YO  C7   N8   single    1.407  0.020  1.407
 3YO  N8   C9   single    1.357  0.020  1.357
 3YO  O10  C9   double    1.216  0.020  1.216
 3YO  C9   C11  single    1.477  0.020  1.477
 3YO  C11  C12  aromatic  1.356  0.020  1.356
 3YO  C11  S19  aromatic  1.742  0.020  1.742
 3YO  C12  C13  aromatic  1.428  0.020  1.428
 3YO  S19  C18  aromatic  1.730  0.020  1.730
 3YO  C13  C18  aromatic  1.406  0.020  1.406
 3YO  C13  C14  aromatic  1.401  0.020  1.401
 3YO  C18  C17  aromatic  1.393  0.020  1.393
 3YO  C14  C15  aromatic  1.378  0.020  1.378
 3YO  C17  C16  aromatic  1.381  0.020  1.381
 3YO  C15  C16  aromatic  1.403  0.020  1.403
 3YO  C1   H1   single    0.970  0.020  1.090
 3YO  C1   H2   single    0.970  0.020  1.090
 3YO  C1   H3   single    0.970  0.020  1.090
 3YO  C4   H4   single    0.930  0.020  1.080
 3YO  C5   H5   single    0.930  0.020  1.080
 3YO  N8   H6   single    0.860  0.020  1.020
 3YO  C12  H7   single    0.930  0.020  1.080
 3YO  C14  H8   single    0.930  0.020  1.080
 3YO  C15  H9   single    0.930  0.020  1.080
 3YO  C16  H10  single    0.930  0.020  1.080
 3YO  C17  H11  single    0.930  0.020  1.080
 3YO  C22  H12  single    0.930  0.020  1.080
 3YO  N26  H27  single    0.860  0.020  1.020
 3YO  N29  H13  single    0.890  0.020  1.040
 3YO  C31  H14  single    0.930  0.020  1.080
 3YO  C35  H15  single    0.970  0.020  1.090
 3YO  C35  H16  single    0.970  0.020  1.090
 3YO  C36  H17  single    0.970  0.020  1.090
 3YO  C36  H18  single    0.970  0.020  1.090
 3YO  C38  H20  single    0.970  0.020  1.090
 3YO  C38  H21  single    0.970  0.020  1.090
 3YO  C39  H22  single    0.970  0.020  1.090
 3YO  C39  H23  single    0.970  0.020  1.090
 3YO  C39  H24  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
 3YO  H3   C1   H2   107.48  3.000
 3YO  H3   C1   H1   107.06  3.000
 3YO  H2   C1   H1   107.39  3.000
 3YO  H3   C1   C2   110.85  3.000
 3YO  H2   C1   C2   111.99  3.000
 3YO  H1   C1   C2   111.82  3.000
 3YO  C7   C2   C3   118.48  3.000
 3YO  C7   C2   C1   118.73  3.000
 3YO  C3   C2   C1   122.77  3.000
 3YO  C21  C3   C4   118.05  3.000
 3YO  C21  C3   C2   121.89  3.000
 3YO  C4   C3   C2   120.06  3.000
 3YO  H4   C4   C5   119.21  3.000
 3YO  H4   C4   C3   119.43  3.000
 3YO  C5   C4   C3   121.35  3.000
 3YO  H5   C5   C6   120.49  3.000
 3YO  H5   C5   C4   121.37  3.000
 3YO  C6   C5   C4   118.13  3.000
 3YO  F20  C6   C7   118.64  3.000
 3YO  C7   C6   C5   122.04  3.000
 3YO  F20  C6   C5   119.32  3.000
 3YO  N8   C7   C6   119.47  3.000
 3YO  N8   C7   C2   120.65  3.000
 3YO  C6   C7   C2   119.89  3.000
 3YO  H6   N8   C9   119.99  3.000
 3YO  H6   N8   C7   117.14  3.000
 3YO  C9   N8   C7   122.19  3.000
 3YO  C11  C9   O10  121.28  3.000
 3YO  C11  C9   N8   115.82  3.000
 3YO  O10  C9   N8   122.90  3.000
 3YO  S19  C11  C12  112.63  3.000
 3YO  S19  C11  C9   123.18  3.000
 3YO  C12  C11  C9   124.19  3.000
 3YO  H7   C12  C13  123.74  3.000
 3YO  H7   C12  C11  123.41  3.000
 3YO  C13  C12  C11  112.85  3.000
 3YO  C18  C13  C14  119.09  3.000
 3YO  C14  C13  C12  128.97  3.000
 3YO  C18  C13  C12  111.94  3.000
 3YO  H8   C14  C15  120.77  3.000
 3YO  H8   C14  C13  119.96  3.000
 3YO  C15  C14  C13  119.27  3.000
 3YO  H9   C15  C16  119.46  3.000
 3YO  H9   C15  C14  119.77  3.000
 3YO  C16  C15  C14  120.77  3.000
 3YO  H10  C16  C17  119.29  3.000
 3YO  H10  C16  C15  119.57  3.000
 3YO  C17  C16  C15  121.14  3.000
 3YO  H11  C17  C18  121.16  3.000
 3YO  H11  C17  C16  120.91  3.000
 3YO  C18  C17  C16  117.93  3.000
 3YO  S19  C18  C17  126.82  3.000
 3YO  C17  C18  C13  121.79  3.000
 3YO  S19  C18  C13  111.38  3.000
 3YO  C18  S19  C11   91.19  3.000
 3YO  N28  C21  C22  122.20  3.000
 3YO  N28  C21  C3   116.64  3.000
 3YO  C22  C21  C3   121.13  3.000
 3YO  H12  C22  C23  120.18  3.000
 3YO  H12  C22  C21  119.39  3.000
 3YO  C23  C22  C21  120.43  3.000
 3YO  N29  C23  C24  118.54  3.000
 3YO  C24  C23  C22  118.18  3.000
 3YO  N29  C23  C22  123.00  3.000
 3YO  N26  C24  O25  121.58  3.000
 3YO  N26  C24  C23  113.26  3.000
 3YO  O25  C24  C23  125.14  3.000
 3YO  H27  N26  N28  114.11  3.000
 3YO  H27  N26  C24  116.58  3.000
 3YO  N28  N26  C24  129.21  3.000
 3YO  N26  N28  C21  116.61  3.000
 3YO  H13  N29  C30  115.03  3.000
 3YO  H13  N29  C23  115.21  3.000
 3YO  C30  N29  C23  123.83  3.000
 3YO  N34  C30  C31  111.93  3.000
 3YO  N34  C30  N29  119.45  3.000
 3YO  C31  C30  N29  128.54  3.000
 3YO  H14  C31  C32  127.71  3.000
 3YO  H14  C31  C30  128.40  3.000
 3YO  C32  C31  C30  103.89  3.000
 3YO  C38  C32  N33  120.55  3.000
 3YO  N33  C32  C31  106.57  3.000
 3YO  C38  C32  C31  132.87  3.000
 3YO  C35  N33  N34  121.91  3.000
 3YO  N34  N33  C32  112.99  3.000
 3YO  C35  N33  C32  124.88  3.000
 3YO  N33  N34  C30  104.62  3.000
 3YO  H16  C35  H15  108.31  3.000
 3YO  H16  C35  C36  110.60  3.000
 3YO  H15  C35  C36  110.37  3.000
 3YO  H16  C35  N33  109.27  3.000
 3YO  H15  C35  N33  109.52  3.000
 3YO  C36  C35  N33  108.75  3.000
 3YO  H18  C36  H17  107.02  3.000
 3YO  H18  C36  N37  111.99  3.000
 3YO  H17  C36  N37  109.31  3.000
 3YO  H18  C36  C35  110.17  3.000
 3YO  H17  C36  C35  108.12  3.000
 3YO  N37  C36  C35  110.10  3.000
 3YO  C39  N37  C38  110.90  3.000
 3YO  C38  N37  C36  110.45  3.000
 3YO  C39  N37  C36  112.17  3.000
 3YO  H21  C38  H20  106.46  3.000
 3YO  H21  C38  N37  109.64  3.000
 3YO  H20  C38  N37  111.78  3.000
 3YO  H21  C38  C32  109.60  3.000
 3YO  H20  C38  C32  108.86  3.000
 3YO  N37  C38  C32  110.41  3.000
 3YO  H24  C39  H23  108.00  3.000
 3YO  H24  C39  H22  107.78  3.000
 3YO  H23  C39  H22  107.89  3.000
 3YO  H24  C39  N37  113.21  3.000
 3YO  H23  C39  N37  109.93  3.000
 3YO  H22  C39  N37  109.86  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
 3YO  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 3YO  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 3YO  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 3YO  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 3YO  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 3YO  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 3YO  CONST_07  C18  C13  C12  C11     0.00   0.0  0
 3YO  CONST_08  C14  C13  C12  C11   180.00   0.0  0
 3YO  CONST_09  C13  C18  S19  C11     0.00   0.0  0
 3YO  CONST_10  C17  C18  S19  C11   180.00   0.0  0
 3YO  CONST_11  C18  S19  C11  C12     0.00   0.0  0
 3YO  CONST_12  S19  C18  C13  C12     0.00   0.0  0
 3YO  CONST_13  C17  C18  C13  C12   180.00   0.0  0
 3YO  CONST_14  C15  C14  C13  C12   180.00   0.0  0
 3YO  CONST_15  S19  C11  C12  C13     0.00   0.0  0
 3YO  CONST_16  C16  C17  C18  C13     0.00   0.0  0
 3YO  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 3YO  CONST_18  S19  C18  C13  C14   180.00   0.0  0
 3YO  CONST_19  C17  C18  C13  C14     0.00   0.0  0
 3YO  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 3YO  CONST_21  C18  C13  C14  C15     0.00   0.0  0
 3YO  CONST_22  C18  C17  C16  C15     0.00   0.0  0
 3YO  CONST_23  S19  C18  C17  C16   180.00   0.0  0
 3YO  CONST_24  N33  C32  C31  C30     0.00   0.0  0
 3YO  CONST_25  C32  N33  N34  C30     0.00   0.0  0
 3YO  CONST_26  N34  N33  C32  C31     0.00   0.0  0
 3YO  CONST_27  N33  N34  C30  C31     0.00   0.0  0
 3YO  CONST_28  N34  C30  C31  C32     0.00   0.0  0
 3YO  CONST_29  C21  C3   C4   C5    180.00   0.0  0
 3YO  CONST_30  C21  C3   C2   C7    180.00   0.0  0
 3YO  CONST_31  N28  N26  C24  C23     0.00   0.0  0
 3YO  CONST_32  C4   C3   C2   C1    180.00   0.0  0
 3YO  CONST_33  C21  C3   C2   C1      0.00   0.0  0
 3YO  CONST_34  C6   C7   C2   C1    180.00   0.0  0
 3YO  CONST_35  F20  C6   C7   C2    180.00   0.0  0
 3YO  CONST_36  N8   C7   C2   C3    180.00   0.0  0
 3YO  CONST_37  F20  C6   C5   C4    180.00   0.0  0
 3YO  CONST_38  N8   C7   C6   C5    180.00   0.0  0
 3YO  CONST_39  C13  C12  C11  C9    180.00   0.0  0
 3YO  CONST_40  C18  S19  C11  C9    180.00   0.0  0
 3YO  CONST_41  C32  C31  C30  N29   180.00   0.0  0
 3YO  CONST_42  N33  N34  C30  N29   180.00   0.0  0
 3YO  CONST_47  N28  N26  C24  O25   180.00   0.0  0
 3YO  CONST_48  H4   C4   C3   C2    180.00   0.0  0
 3YO  CONST_49  H5   C5   C4   C3    180.00   0.0  0
 3YO  CONST_50  H8   C14  C13  C12     0.00   0.0  0
 3YO  CONST_51  H11  C17  C18  C13   180.00   0.0  0
 3YO  CONST_52  H9   C15  C14  C13   180.00   0.0  0
 3YO  CONST_53  H7   C12  C13  C14     0.00   0.0  0
 3YO  CONST_54  H10  C16  C15  C14   180.00   0.0  0
 3YO  CONST_55  H14  C31  C32  N33   180.00   0.0  0
 3YO  CONST_56  H27  N26  C24  C23   180.00   0.0  0
 3YO  CONST_57  C11  C9   N8   C7    180.00   0.0  0
 3YO  CONST_62  O10  C9   N8   C7      0.00   0.0  0
 3YO  Var_01    C22  C21  C3   C2     54.41  30.0  2
 3YO  Var_02    N37  C38  C32  C31   159.94  30.0  1
 3YO  Var_03    C36  N37  C38  C32    51.80  30.0  1
 3YO  Var_04    C36  C35  N33  C32   -19.53  30.0  1
 3YO  Var_05    N37  C36  C35  N33    48.99  30.0  1
 3YO  Var_06    C38  N37  C36  C35   -68.35  30.0  1
 3YO  Var_07    C12  C11  C9   N8    161.55  30.0  2
 3YO  Var_08    H1   C1   C2   C3   -103.67  30.0  2
 3YO  Var_09    H22  C39  N37  C36  -177.76  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
 3YO  plan-1  C1   0.020
 3YO  plan-1  C2   0.020
 3YO  plan-1  C3   0.020
 3YO  plan-1  C4   0.020
 3YO  plan-1  C5   0.020
 3YO  plan-1  C6   0.020
 3YO  plan-1  C7   0.020
 3YO  plan-1  N8   0.020
 3YO  plan-1  F20  0.020
 3YO  plan-1  C21  0.020
 3YO  plan-1  H4   0.020
 3YO  plan-1  H5   0.020
 3YO  plan-2  C3   0.020
 3YO  plan-2  C21  0.020
 3YO  plan-2  C22  0.020
 3YO  plan-2  C23  0.020
 3YO  plan-2  C24  0.020
 3YO  plan-2  O25  0.020
 3YO  plan-2  N26  0.020
 3YO  plan-2  N28  0.020
 3YO  plan-2  N29  0.020
 3YO  plan-2  H12  0.020
 3YO  plan-2  H27  0.020
 3YO  plan-3  C9   0.020
 3YO  plan-3  C11  0.020
 3YO  plan-3  C12  0.020
 3YO  plan-3  C13  0.020
 3YO  plan-3  C14  0.020
 3YO  plan-3  C15  0.020
 3YO  plan-3  C16  0.020
 3YO  plan-3  C17  0.020
 3YO  plan-3  C18  0.020
 3YO  plan-3  S19  0.020
 3YO  plan-3  H7   0.020
 3YO  plan-3  H8   0.020
 3YO  plan-3  H9   0.020
 3YO  plan-3  H10  0.020
 3YO  plan-3  H11  0.020
 3YO  plan-4  C7   0.020
 3YO  plan-4  N8   0.020
 3YO  plan-4  C9   0.020
 3YO  plan-4  O10  0.020
 3YO  plan-4  C11  0.020
 3YO  plan-4  H6   0.020
 3YO  plan-5  C23  0.020
 3YO  plan-5  N29  0.020
 3YO  plan-5  C30  0.020
 3YO  plan-5  H13  0.020
 3YO  plan-6  N29  0.020
 3YO  plan-6  C30  0.020
 3YO  plan-6  C31  0.020
 3YO  plan-6  C32  0.020
 3YO  plan-6  N33  0.020
 3YO  plan-6  N34  0.020
 3YO  plan-6  C35  0.020
 3YO  plan-6  C38  0.020
 3YO  plan-6  H14  0.020

